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M  END
>  <Mol_ID> (1)
1

>  <Formula> (1)
C42H45ClN6O5S2

>  <MolWeight> (1)
813.4269

>  <Cat> (1)
S1002

>  <Name> (1)
ABT-737

>  <Synonyms> (1)
N/A

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

>  <Form> (1)
free base

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

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

$$$$
untitled.cdx
csChFnd80/12162516152D

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

>  <Formula> (2)
C21H18FN5O

>  <MolWeight> (2)
375.3989232

>  <Cat> (2)
S1003

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

>  <Synonyms> (2)
AL39324,RG3635

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

>  <Form> (2)
free base

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

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

$$$$
ABT-888(Veliparib).cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (3)
3

>  <Formula> (3)
C13H16N4O

>  <MolWeight> (3)
244.29234

>  <Cat> (3)
S1004

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

>  <Synonyms> (3)
NSC 737664

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

>  <Form> (3)
free base

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

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

$$$$
untitled.cdx
csChFnd80/12162516152D

 38 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4)
4

>  <Formula> (4)
C27H32ClN5O5

>  <MolWeight> (4)
542.02648

>  <Cat> (4)
S1006

>  <Name> (4)
Saracatinib (AZD0530)

>  <Synonyms> (4)
N/A

>  <Target> (4)
Autophagy,EGFR,Src

>  <Form> (4)
free base

>  <CAS> (4)
379231-04-6

>  <URL> (4)
http://selleckchem.com/products/AZD0530.html

$$$$
azd6244.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (5)
5

>  <Formula> (5)
C17H15BrClFN4O3

>  <MolWeight> (5)
457.6814032

>  <Cat> (5)
S1008

>  <Name> (5)
Selumetinib (AZD6244)

>  <Synonyms> (5)
ARRY-142886

>  <Target> (5)
Apoptosis related,MEK

>  <Form> (5)
free base

>  <CAS> (5)
606143-52-6

>  <URL> (5)
http://selleckchem.com/products/AZD6244.html

$$$$
untitled.cdx
csChFnd80/12162516152D

 28 29  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 20 15  1  0  0  0  0
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M  END
>  <Mol_ID> (6)
6

>  <Formula> (6)
C19H25BN4O4

>  <MolWeight> (6)
384.2372

>  <Cat> (6)
S1013

>  <Name> (6)
Bortezomib (PS-341)

>  <Synonyms> (6)
Velcade, LDP-341, MLM341, NSC 681239,PS-341

>  <Target> (6)
Autophagy,Cathepsin B,Cysteine Protease,ERK,NF-¦ÊB,Proteasome

>  <Form> (6)
Free Base

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

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

$$$$
untitled.cdx
csChFnd80/12162516152D

 33 37  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
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 20 15  1  0  0  0  0
 13 21  1  0  0  0  0
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 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
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M  END
>  <Mol_ID> (7)
8

>  <Formula> (7)
C25H27FN4O3

>  <MolWeight> (7)
450.5052832

>  <Cat> (7)
S1017

>  <Name> (7)
Cediranib (AZD2171)

>  <Synonyms> (7)
NSC-732208

>  <Target> (7)
Autophagy,c-Kit,PDGFR,VEGFR

>  <Form> (7)
free base

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

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

$$$$
CI1040.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (8)
9

>  <Formula> (8)
C17H14ClF2IN2O2

>  <MolWeight> (8)
478.6595364

>  <Cat> (8)
S1020

>  <Name> (8)
PD184352 (CI-1040)

>  <Synonyms> (8)
N/A

>  <Target> (8)
Apoptosis related,MEK

>  <Form> (8)
free base

>  <CAS> (8)
212631-79-3

>  <URL> (8)
http://selleckchem.com/products/CI-1040-(PD184352).html

$$$$
Dasatinib.cdx
csChFnd80/12162516152D

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>  <Mol_ID> (9)
10

>  <Formula> (9)
C22H26ClN7O2S

>  <MolWeight> (9)
488.00554

>  <Cat> (9)
S1021

>  <Name> (9)
Dasatinib (BMS-354825)

>  <Synonyms> (9)
BMS-354825

>  <Target> (9)
Apoptosis related,Autophagy,Bcr-Abl,c-Kit,Src

>  <Form> (9)
free base

>  <CAS> (9)
302962-49-8

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

$$$$
untitled.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (10)
11

>  <Formula> (10)
C53H84NO14P

>  <MolWeight> (10)
990.206121

>  <Cat> (10)
S1022

>  <Name> (10)
Ridaforolimus (Deforolimus, MK-8669)

>  <Synonyms> (10)
AP23573

>  <Target> (10)
FKBP,mTOR

>  <Form> (10)
free base

>  <CAS> (10)
572924-54-0

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

$$$$
untitled.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (11)
12

>  <Formula> (11)
C22H24ClFN4O3

>  <MolWeight> (11)
446.9023632

>  <Cat> (11)
S1025

>  <Name> (11)
Gefitinib (ZD1839)

>  <Synonyms> (11)
Iressa,ZD1839

>  <Target> (11)
Apoptosis related,Autophagy,EGFR

>  <Form> (11)
free base

>  <CAS> (11)
184475-35-2

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

$$$$
Imatinib Mesylate.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (12)
13

>  <Formula> (12)
C30H35N7O4S

>  <MolWeight> (12)
589.7084

>  <Cat> (12)
S1026

>  <Name> (12)
Imatinib (STI571) Mesylate

>  <Synonyms> (12)
Gleevec, Glivec, CGP-57148B,STI571

>  <Target> (12)
Autophagy,Bcr-Abl,c-Kit,PDGFR

>  <Form> (12)
Mesylate

>  <CAS> (12)
220127-57-1

>  <URL> (12)
http://selleckchem.com/products/Imatinib-Mesylate.html

$$$$
Lapatinib Ditosylate.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (13)
14

>  <Formula> (13)
C43H42ClFN4O10S3

>  <MolWeight> (13)
925.4607832

>  <Cat> (13)
S1028

>  <Name> (13)
Lapatinib (GW-572016) Ditosylate

>  <Synonyms> (13)
GW-572016

>  <Target> (13)
EGFR,HER2

>  <Form> (13)
Ditosylat

>  <CAS> (13)
388082-77-7

>  <URL> (13)
http://selleckchem.com/products/Lapatinib-Ditosylate.html

$$$$
untitled.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (14)
15

>  <Formula> (14)
C13H13N3O3

>  <MolWeight> (14)
259.26062

>  <Cat> (14)
S1029

>  <Name> (14)
Lenalidomide (CC-5013)

>  <Synonyms> (14)
CC-5013

>  <Target> (14)
Apoptosis related,Caspase,E3 Ligase ,E3 ligase Ligand,TNF-alpha,VEGFR

>  <Form> (14)
free base

>  <CAS> (14)
191732-72-6

>  <URL> (14)
https://www.selleckchem.com/products/lenalidomide-s1029.html

$$$$
untitled.cdx
csChFnd80/12162516152D

 26 28  0  0  0  0  0  0  0  0999 V2000
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   11.2714    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (15)
16

>  <Formula> (15)
C21H23N3O2

>  <MolWeight> (15)
349.42622

>  <Cat> (15)
S1030

>  <Name> (15)
Panobinostat (LBH589)

>  <Synonyms> (15)
NVP-LBH589

>  <Target> (15)
Apoptosis related,Autophagy,HDAC,HIV Protease

>  <Form> (15)
Free Base

>  <CAS> (15)
404950-80-7

>  <URL> (15)
http://selleckchem.com/products/LBH-589.html

$$$$
untitled.cdx
csChFnd80/12162516152D

 39 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (16)
17

>  <Formula> (16)
C28H22F3N7O

>  <MolWeight> (16)
529.5157896

>  <Cat> (16)
S1033

>  <Name> (16)
Nilotinib (AMN-107)

>  <Synonyms> (16)
AMN-107

>  <Target> (16)
AMPK,Autophagy,Bcr-Abl

>  <Form> (16)
free base

>  <CAS> (16)
641571-10-0

>  <URL> (16)
http://selleckchem.com/products/Nilotinib.html

$$$$
untitled.cdx
csChFnd80/12162516152D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (17)
18

>  <Formula> (17)
C21H24ClN7O2S

>  <MolWeight> (17)
473.97896

>  <Cat> (17)
S1035

>  <Name> (17)
Pazopanib HCl (GW786034 HCl)

>  <Synonyms> (17)
GW786034 HCl

>  <Target> (17)
Autophagy,c-Kit,CSF-1R,FGFR,PDGFR,VEGFR

>  <Form> (17)
Hydrochloride

>  <CAS> (17)
635702-64-6

>  <URL> (17)
http://selleckchem.com/products/Pazopanib-Hydrochloride.html

$$$$
untitled.cdx
csChFnd80/12162516152D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (18)
19

>  <Formula> (18)
C16H14F3IN2O4

>  <MolWeight> (18)
482.1930396

>  <Cat> (18)
S1036

>  <Name> (18)
Mirdametinib (PD0325901)

>  <Synonyms> (18)
N/A

>  <Target> (18)
MEK

>  <Form> (18)
free base

>  <CAS> (18)
391210-10-9

>  <URL> (18)
http://selleckchem.com/products/PD-0325901.html

$$$$
AR-42.cdx
csChFnd80/12162516152D

 23 24  0  0  0  0  0  0  0  0999 V2000
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  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (19)
20

>  <Formula> (19)
C18H20N2O3

>  <MolWeight> (19)
312.363

>  <Cat> (19)
S2244

>  <Name> (19)
AR-42

>  <Synonyms> (19)
HDAC-42

>  <Target> (19)
HDAC

>  <Form> (19)
free base

>  <CAS> (19)
935881-37-1

>  <URL> (19)
http://selleckchem.com/products/AR-42-HDAC-42.html

$$$$
1.cdx
csChFnd80/12162516152D

 26 30  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26  7  1  0  0  0  0
M  END
>  <Mol_ID> (20)
21

>  <Formula> (20)
C19H16N4O3

>  <MolWeight> (20)
348.35534

>  <Cat> (20)
S1038

>  <Name> (20)
PI-103

>  <Synonyms> (20)
N/A

>  <Target> (20)
Apoptosis related,Autophagy,DNA-PK,mTOR,PI3K

>  <Form> (20)
free base

>  <CAS> (20)
371935-74-9

>  <URL> (20)
http://selleckchem.com/products/PI-103.html

$$$$
RAPAMYCIN.cdx
csChFnd80/12162516152D

 65 68  0  0  0  0  0  0  0  0999 V2000
    3.0668   14.6292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3668   13.4168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0668   12.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1668   13.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668   14.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  2  8  1  1  0  0  0
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 64 65  1  0  0  0  0
M  END
>  <Mol_ID> (21)
22

>  <Formula> (21)
C51H79NO13

>  <MolWeight> (21)
914.17186

>  <Cat> (21)
S1039

>  <Name> (21)
Rapamycin (AY-22989)

>  <Synonyms> (21)
Rapamune, Sirolimus, NSC-2260804,AY-22989

>  <Target> (21)
Antineoplastic and Immunosuppressive Antibiotics,Autophagy,mTOR

>  <Form> (21)
free base

>  <CAS> (21)
53123-88-9

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

$$$$

csChFnd80/12162516152D

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    2.7999   -5.5975    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 33 34  2  0  0  0  0
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M  END
>  <Mol_ID> (22)
23

>  <Formula> (22)
C28H24ClF3N4O6S

>  <MolWeight> (22)
637.0265696

>  <Cat> (22)
S1040

>  <Name> (22)
Sorafenib (BAY 43-9006) tosylate

>  <Synonyms> (22)
BAY 43-9006 tosylate,NSC-724772 tosylate

>  <Target> (22)
Apoptosis related,Autophagy,c-Kit,Ferroptosis,FGFR,FLT3,PDGFR,Raf,VEGFR

>  <Form> (22)
Tosylate

>  <CAS> (22)
475207-59-1

>  <URL> (22)
http://selleckchem.com/products/Sorafenib-Tosylate.html

$$$$
untitled.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (23)
24

>  <Formula> (23)
C15H13N3S

>  <MolWeight> (23)
267.34882

>  <Cat> (23)
S1041

>  <Name> (23)
STF-62247

>  <Synonyms> (23)
N/A

>  <Target> (23)
Autophagy

>  <Form> (23)
free base

>  <CAS> (23)
315702-99-9

>  <URL> (23)
http://selleckchem.com/products/STF-62247.html

$$$$

csChFnd80/12162516152D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (24)
25

>  <Formula> (24)
C26H33FN4O7

>  <MolWeight> (24)
532.5612232

>  <Cat> (24)
S1042

>  <Name> (24)
Sunitinib (SU11248) malate

>  <Synonyms> (24)
N/A

>  <Target> (24)
Apoptosis related,c-Kit,IRE1,Mitophagy,PDGFR,VEGFR

>  <Form> (24)
Malate

>  <CAS> (24)
341031-54-7

>  <URL> (24)
http://selleckchem.com/products/Sunitinib-Malate-(Sutent).html

$$$$
vorinostat.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (25)
26

>  <Formula> (25)
C14H20N2O3

>  <MolWeight> (25)
264.3202

>  <Cat> (25)
S1047

>  <Name> (25)
Vorinostat (SAHA)

>  <Synonyms> (25)
SAHA,MK0683, Suberoylanilide hydroxamic acid, Zolinza

>  <Target> (25)
Autophagy,HDAC,HPV

>  <Form> (25)
free base

>  <CAS> (25)
149647-78-9

>  <URL> (25)
http://selleckchem.com/products/Vorinostat-saha.html

$$$$
untitled.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (26)
27

>  <Formula> (26)
C23H28N8OS

>  <MolWeight> (26)
464.58642

>  <Cat> (26)
S1048

>  <Name> (26)
Tozasertib

>  <Synonyms> (26)
VX-680, MK-0457

>  <Target> (26)
Aurora Kinase,Autophagy,Bcr-Abl,FLT3

>  <Form> (26)
free base

>  <CAS> (26)
639089-54-6

>  <URL> (26)
http://selleckchem.com/products/VX-680(MK-0457).html

$$$$
Y-27632 2HCL.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (27)
28

>  <Formula> (27)
C14H23Cl2N3O

>  <MolWeight> (27)
320.25792

>  <Cat> (27)
S1049

>  <Name> (27)
Y-27632 2HCl

>  <Synonyms> (27)
N/A

>  <Target> (27)
Autophagy,ROCK

>  <Form> (27)
Dihydrochloride

>  <CAS> (27)
129830-38-2

>  <URL> (27)
http://selleckchem.com/products/Y-27632.html

$$$$
untitled.cdx
csChFnd80/12162516152D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (28)
29

>  <Formula> (28)
C21H20N4O3

>  <MolWeight> (28)
376.4085

>  <Cat> (28)
S1053

>  <Name> (28)
Entinostat (MS-275)

>  <Synonyms> (28)
SNDX-275

>  <Target> (28)
Apoptosis related,Autophagy,HDAC

>  <Form> (28)
free base

>  <CAS> (28)
209783-80-2

>  <URL> (28)
http://selleckchem.com/products/MS-275.html

$$$$
untitled.cdx
csChFnd80/12162516152D

 39 45  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (29)
30

>  <Formula> (29)
C32H29N5O2

>  <MolWeight> (29)
515.60496

>  <Cat> (29)
S1055

>  <Name> (29)
Enzastaurin (LY317615)

>  <Synonyms> (29)
N/A

>  <Target> (29)
PKC

>  <Form> (29)
free base

>  <CAS> (29)
170364-57-5

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

$$$$
1.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (30)
31

>  <Formula> (30)
C21H23N3O4S

>  <MolWeight> (30)
413.49002

>  <Cat> (30)
S1057

>  <Name> (30)
Obatoclax Mesylate (GX15-070)

>  <Synonyms> (30)
N/A

>  <Target> (30)
Autophagy,Bcl-2

>  <Form> (30)
Mesylate

>  <CAS> (30)
803712-79-0

>  <URL> (30)
http://selleckchem.com/products/Obatoclax-Mesylate.html

$$$$
AZD2281.cdx
csChFnd80/12162516152D

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>  <Mol_ID> (31)
32

>  <Formula> (31)
C24H23FN4O3

>  <MolWeight> (31)
434.4628232

>  <Cat> (31)
S1060

>  <Name> (31)
Olaparib (AZD2281)

>  <Synonyms> (31)
Ku-0059436

>  <Target> (31)
Autophagy,Mitophagy,PARP

>  <Form> (31)
free base

>  <CAS> (31)
763113-22-0

>  <URL> (31)
http://selleckchem.com/products/AZD2281(Olaparib).html

$$$$
nutlin-3.cdx
csChFnd80/12162516152D

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>  <Mol_ID> (32)
33

>  <Formula> (32)
C30H30Cl2N4O4

>  <MolWeight> (32)
581.4896

>  <Cat> (32)
S1061

>  <Name> (32)
Nutlin-3

>  <Synonyms> (32)
N/A

>  <Target> (32)
E3 Ligase ,MDM2/MDMX

>  <Form> (32)
free base

>  <CAS> (32)
890090-75-2

>  <URL> (32)
http://selleckchem.com/products/Nutlin-3.html

$$$$
untitled.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (33)
34

>  <Formula> (33)
C23H27N7O3S2

>  <MolWeight> (33)
513.63558

>  <Cat> (33)
S1065

>  <Name> (33)
Pictilisib (GDC-0941)

>  <Synonyms> (33)
RG7321

>  <Target> (33)
Apoptosis related,Autophagy,PI3K

>  <Form> (33)
free base

>  <CAS> (33)
957054-30-7

>  <URL> (33)
http://selleckchem.com/products/GDC-0941.html

$$$$
NVP-AUY922 .cdx
csChFnd80/12162516152D

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    0.3623    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    0.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    1.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
M  END
>  <Mol_ID> (34)
35

>  <Formula> (34)
C26H31N3O5

>  <MolWeight> (34)
465.54144

>  <Cat> (34)
S1069

>  <Name> (34)
Luminespib (NVP-AUY922)

>  <Synonyms> (34)
AUY-922, VER-52296

>  <Target> (34)
Apoptosis related,Autophagy,HSP (HSP90),IGF-1R

>  <Form> (34)
free base

>  <CAS> (34)
747412-49-3

>  <URL> (34)
http://selleckchem.com/products/NVP-AUY922.html

$$$$
1.cdx
csChFnd80/12162516152D

 30 34  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.1529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.0529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.2480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.0553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4125    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7819    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    3.5843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4758    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9084    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2778    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    8.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   10.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.0480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8352    5.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7984    6.9229    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1621    6.4205    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22  8  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27  7  1  0  0  0  0
 13 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (35)
36

>  <Formula> (35)
C19H21F2N7O2

>  <MolWeight> (35)
417.4125464

>  <Cat> (35)
S1072

>  <Name> (35)
ZSTK474

>  <Synonyms> (35)
N/A

>  <Target> (35)
PI3K

>  <Form> (35)
free base

>  <CAS> (35)
475110-96-4

>  <URL> (35)
http://selleckchem.com/products/ZSTK474.html

$$$$
1.cdx
csChFnd80/12162516152D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7928    6.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8111    5.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7976    4.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    3.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969    3.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7613    2.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238    1.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9219    1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5575    2.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4009    8.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9507    2.6368    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8904    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
  9 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
M  END
>  <Mol_ID> (36)
37

>  <Formula> (36)
C19H12Cl2N2O2

>  <MolWeight> (36)
371.21678

>  <Cat> (36)
S1075

>  <Name> (36)
SB216763

>  <Synonyms> (36)
N/A

>  <Target> (36)
Autophagy,GSK-3

>  <Form> (36)
free base

>  <CAS> (36)
280744-09-4

>  <URL> (36)
http://selleckchem.com/products/SB-216763.html

$$$$
SB203580.cdx
csChFnd80/12162516152D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.3750    7.2305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874    5.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    7.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874    7.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0080    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544    3.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5238    3.4496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2238    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2870    5.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7861    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    2.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087    1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3960    5.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7835    5.2463    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
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   12.3509    6.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (37)
38

>  <Formula> (37)
C21H16FN3OS

>  <MolWeight> (37)
377.4346432

>  <Cat> (37)
S1076

>  <Name> (37)
Adezmapimod (SB203580)

>  <Synonyms> (37)
RWJ 64809, PB 203580

>  <Target> (37)
Mitophagy,p38 MAPK

>  <Form> (37)
Free Base

>  <CAS> (37)
152121-47-6

>  <URL> (37)
http://selleckchem.com/products/SB-203580.html

$$$$
1.cdx
csChFnd80/12162516152D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015    7.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701    6.9970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790    5.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194    4.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0140    1.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4063    1.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2292    2.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6598    4.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2675    4.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6167    2.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (38)
39

>  <Formula> (38)
C20H14FN3O

>  <MolWeight> (38)
331.3430632

>  <Cat> (38)
S1077

>  <Name> (38)
SB202190 (FHPI)

>  <Synonyms> (38)
N/A

>  <Target> (38)
Apoptosis related,Autophagy,Ferroptosis,p38 MAPK

>  <Form> (38)
free base

>  <CAS> (38)
152121-30-7

>  <URL> (38)
http://selleckchem.com/products/SB-202190.html

$$$$

csChFnd80/12162516152D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (39)
40

>  <Formula> (39)
C25H23Cl2N5O

>  <MolWeight> (39)
480.38902

>  <Cat> (39)
S1078

>  <Name> (39)
MK-2206 2HCl

>  <Synonyms> (39)
N/A

>  <Target> (39)
Akt,Apoptosis related,Autophagy

>  <Form> (39)
Dihydrochloride

>  <CAS> (39)
1032350-13-2

>  <URL> (39)
http://selleckchem.com/products/MK-2206.html

$$$$
untitled.cdx
csChFnd80/12162516152D

 39 43  0  0  0  0  0  0  0  0999 V2000
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    3.6331    3.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2190    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    4.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 11  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
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 35 36  1  0  0  0  0
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 38 32  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Mol_ID> (40)
41

>  <Formula> (40)
C28H30ClN5O4S

>  <MolWeight> (40)
568.0869

>  <Cat> (40)
S1080

>  <Name> (40)
SU11274

>  <Synonyms> (40)
PKI-SU11274

>  <Target> (40)
Apoptosis related,Autophagy,c-Met

>  <Form> (40)
free base

>  <CAS> (40)
658084-23-2

>  <URL> (40)
http://selleckchem.com/products/SU11274.html

$$$$
untitled.cdx
csChFnd80/12162516152D

 27 29  0  0  0  0  0  0  0  0999 V2000
    3.6331    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.1051    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 22 23  1  0  0  0  0
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 24 26  2  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (41)
42

>  <Formula> (41)
C19H14Cl2N2O3S

>  <MolWeight> (41)
421.29706

>  <Cat> (41)
S1082

>  <Name> (41)
Vismodegib (GDC-0449)

>  <Synonyms> (41)
GDC-0449

>  <Target> (41)
Hedgehog/Smoothened

>  <Form> (41)
free base

>  <CAS> (41)
879085-55-9

>  <URL> (41)
http://selleckchem.com/products/GDC-0449.html

$$$$
Brivanib.cdx
csChFnd80/12162516152D

 27 30  0  0  0  0  0  0  0  0999 V2000
    3.5544    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1682    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9585    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6585    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0585    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7585    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7585    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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  8 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
M  END
>  <Mol_ID> (42)
43

>  <Formula> (42)
C19H19FN4O3

>  <MolWeight> (42)
370.3775632

>  <Cat> (42)
S1084

>  <Name> (42)
Brivanib (BMS-540215)

>  <Synonyms> (42)
N/A

>  <Target> (42)
FGFR,VEGFR

>  <Form> (42)
free base

>  <CAS> (42)
649735-46-6

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

$$$$
untitled.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (43)
44

>  <Formula> (43)
C15H14N2O4S

>  <MolWeight> (43)
318.34766

>  <Cat> (43)
S1085

>  <Name> (43)
Belinostat (PXD101)

>  <Synonyms> (43)
PXD101,NSC726630, PX-105684

>  <Target> (43)
Autophagy,HDAC

>  <Form> (43)
free base

>  <CAS> (43)
866323-14-0

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

$$$$
untitled.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (44)
45

>  <Formula> (44)
C21H23N3O5

>  <MolWeight> (44)
397.42442

>  <Cat> (44)
S1090

>  <Name> (44)
Abexinostat (PCI-24781)

>  <Synonyms> (44)
CRA-024781

>  <Target> (44)
HDAC

>  <Form> (44)
free base

>  <CAS> (44)
783355-60-2

>  <URL> (44)
http://selleckchem.com/products/PCI-24781.html

$$$$
untitled.cdx
csChFnd80/12162516152D

 27 31  0  0  0  0  0  0  0  0999 V2000
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 10  7  1  0  0  0  0
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M  END
>  <Mol_ID> (45)
46

>  <Formula> (45)
C21H17NO3S2

>  <MolWeight> (45)
395.49458

>  <Cat> (45)
S1092

>  <Name> (45)
KU-55933 (ATM Kinase Inhibitor)

>  <Synonyms> (45)
N/A

>  <Target> (45)
ATM/ATR,Autophagy,ULK

>  <Form> (45)
free base

>  <CAS> (45)
587871-26-9

>  <URL> (45)
http://selleckchem.com/products/KU-55933.html

$$$$
LAQ824.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (46)
47

>  <Formula> (46)
C22H25N3O3

>  <MolWeight> (46)
379.4522

>  <Cat> (46)
S1095

>  <Name> (46)
Dacinostat (LAQ824)

>  <Synonyms> (46)
NVP-LAQ824

>  <Target> (46)
HDAC,p21

>  <Form> (46)
free base

>  <CAS> (46)
404951-53-7

>  <URL> (46)
http://selleckchem.com/products/LAQ824(NVP-LAQ824).html

$$$$
1.cdx
csChFnd80/12162516152D

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free base

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>  <Synonyms> (48)
N/A

>  <Target> (48)
Aurora Kinase

>  <Form> (48)
free base

>  <CAS> (48)
331771-20-1

>  <URL> (48)
http://selleckchem.com/products/ZM-447439.html

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>  <Mol_ID> (49)
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>  <Formula> (49)
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>  <MolWeight> (49)
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>  <Cat> (49)
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>  <Name> (49)
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>  <Synonyms> (49)
AR-00341677

>  <Target> (49)
Raf

>  <Form> (49)
free base

>  <CAS> (49)
905281-76-7

>  <URL> (49)
http://selleckchem.com/products/GDC-0879.html

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>  <Mol_ID> (50)
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>  <Synonyms> (50)
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>  <Target> (50)
Apoptosis related,Autophagy,Casein Kinase,DNA-PK,PI3K

>  <Form> (50)
free base

>  <CAS> (50)
154447-36-6

>  <URL> (50)
http://selleckchem.com/products/LY294002.html

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>  <Mol_ID> (51)
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>  <Formula> (51)
C26H19F3N4O

>  <MolWeight> (51)
460.4504696

>  <Cat> (51)
S1106

>  <Name> (51)
OSU-03012 (AR-12)

>  <Synonyms> (51)
N/A

>  <Target> (51)
PDPK1

>  <Form> (51)
free base

>  <CAS> (51)
742112-33-0

>  <URL> (51)
http://selleckchem.com/products/OSU-03012.html

$$$$
untitled.cdx
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>  <Mol_ID> (52)
54

>  <Formula> (52)
C26H30N6O3

>  <MolWeight> (52)
474.5548

>  <Cat> (52)
S1107

>  <Name> (52)
Danusertib (PHA-739358)

>  <Synonyms> (52)
N/A

>  <Target> (52)
Apoptosis related,Aurora Kinase,Autophagy,Bcr-Abl,c-RET,FGFR,Trk receptor

>  <Form> (52)
free base

>  <CAS> (52)
827318-97-8

>  <URL> (52)
http://selleckchem.com/products/PHA-739358(Danusertib).html

$$$$
untitled.cdx
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>  <Mol_ID> (53)
55

>  <Formula> (53)
C28H39N7O3

>  <MolWeight> (53)
521.65436

>  <Cat> (53)
S1109

>  <Name> (53)
BI 2536

>  <Synonyms> (53)
N/A

>  <Target> (53)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Myc,PLK

>  <Form> (53)
free base

>  <CAS> (53)
755038-02-9

>  <URL> (53)
http://selleckchem.com/products/BI-2536.html

$$$$
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M  END
>  <Mol_ID> (54)
56

>  <Formula> (54)
C53H83NO14

>  <MolWeight> (54)
958.22442

>  <Cat> (54)
S1120

>  <Name> (54)
Everolimus (RAD001)

>  <Synonyms> (54)
RAD001,SDZ-RAD, Afinitor

>  <Target> (54)
Apoptosis related,Autophagy,FKBP,mTOR

>  <Form> (54)
free base

>  <CAS> (54)
159351-69-6

>  <URL> (54)
http://selleckchem.com/products/Everolimus(RAD001).html

$$$$
726169-73-9.cdx
csChFnd80/12162516152D

 30 33  0  0  0  0  0  0  0  0999 V2000
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (55)
57

>  <Formula> (55)
C23H20N6O

>  <MolWeight> (55)
396.4445

>  <Cat> (55)
S1122

>  <Name> (55)
Mocetinostat (MGCD0103)

>  <Synonyms> (55)
MG0103

>  <Target> (55)
Apoptosis related,Autophagy,HDAC

>  <Form> (55)
free base

>  <CAS> (55)
726169-73-9

>  <URL> (55)
http://selleckchem.com/products/MGCD0103(Mocetinostat).html

$$$$
SRT1720.cdx
csChFnd80/12162516152D

 35 39  0  0  0  0  0  0  0  0999 V2000
    3.6373   11.9416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 15 26  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (56)
58

>  <Formula> (56)
C25H24ClN7OS

>  <MolWeight> (56)
506.02236

>  <Cat> (56)
S1129

>  <Name> (56)
SRT1720 HCl

>  <Synonyms> (56)
N/A

>  <Target> (56)
Autophagy,Sirtuin

>  <Form> (56)
Hydrochloride

>  <CAS> (56)
1001645-58-4

>  <URL> (56)
http://selleckchem.com/products/SRT1720.html

$$$$
mln8237.cdx
csChFnd80/12162516152D

 37 41  0  0  0  0  0  0  0  0999 V2000
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 29 30  2  0  0  0  0
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 35 37  2  0  0  0  0
M  END
>  <Mol_ID> (57)
59

>  <Formula> (57)
C27H20ClFN4O4

>  <MolWeight> (57)
518.9235032

>  <Cat> (57)
S1133

>  <Name> (57)
Alisertib (MLN8237)

>  <Synonyms> (57)
N/A

>  <Target> (57)
Apoptosis related,Aurora Kinase,Autophagy

>  <Form> (57)
free base

>  <CAS> (57)
1028486-01-2

>  <URL> (57)
http://selleckchem.com/products/MLN8237.html

$$$$
AT9283.cdx
csChFnd80/12162516152D

 28 32  0  0  0  0  0  0  0  0999 V2000
   13.5255    2.4098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1561    2.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7234    0.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2193    3.1591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9834    6.3232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6519    6.7559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    5.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6519    4.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9834    4.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    5.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.4906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    6.7559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4622    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7533    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7937    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 12 18  2  0  0  0  0
 13 15  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 19 23  1  0  0  0  0
 16 19  1  0  0  0  0
  7 10  1  0  0  0  0
  4  8  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 28  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
>  <Mol_ID> (58)
60

>  <Formula> (58)
C19H23N7O2

>  <MolWeight> (58)
381.43162

>  <Cat> (58)
S1134

>  <Name> (58)
AT9283

>  <Synonyms> (58)
N/A

>  <Target> (58)
Aurora Kinase,Bcr-Abl,JAK

>  <Form> (58)
free base

>  <CAS> (58)
896466-04-9

>  <URL> (58)
http://selleckchem.com/products/AT9283.html

$$$$
untitled.cdx
csChFnd80/12162516152D

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   11.8656    8.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8656    9.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0780   10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6532   10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6532   11.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10 11  2  0  0  0  0
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 14 15  1  0  0  0  0
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 15 17  1  1  0  0  0
 13 19  1  6  0  0  0
 16 20  1  0  0  0  0
 16 21  1  6  0  0  0
 20 22  1  6  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 24 26  1  0  0  0  0
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 27 32  1  0  0  0  0
 27 33  1  1  0  0  0
 32 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
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 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41  4  1  0  0  0  0
  3 42  2  0  0  0  0
 17 18  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (59)
61

>  <Formula> (59)
C31H43N3O8

>  <MolWeight> (59)
585.68842

>  <Cat> (59)
S1141

>  <Name> (59)
Tanespimycin (17-AAG)

>  <Synonyms> (59)
CP127374, NSC-330507, KOS 953

>  <Target> (59)
Apoptosis related,Autophagy,HSP (HSP90),Mitophagy

>  <Form> (59)
free base

>  <CAS> (59)
75747-14-7

>  <URL> (59)
http://selleckchem.com/products/17-AAG(Geldanamycin).html

$$$$

csChFnd80/12162516152D

 32 35  0  0  0  0  0  0  0  0999 V2000
   15.6809   -3.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6377   -4.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4590   -5.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2219   -4.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2651   -3.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4946   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4590   -6.9032    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.0393   -3.0440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7627   -4.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1596   -4.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0095   -5.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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  9 11  1  0  0  0  0
  4 12  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
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 29 32  1  1  0  0  0
 25 27  1  6  0  0  0
M  END
>  <Mol_ID> (60)
62

>  <Formula> (60)
C22H24FN5O4

>  <MolWeight> (60)
441.4554632

>  <Cat> (60)
S1138

>  <Name> (60)
Brivanib Alaninate (BMS-582664)

>  <Synonyms> (60)
N/A

>  <Target> (60)
FGFR,VEGFR

>  <Form> (60)
Alaninate

>  <CAS> (60)
649735-63-7

>  <URL> (60)
http://selleckchem.com/products/Brivanib-alaninate.html

$$$$
VX770.cdx
csChFnd80/12162516152D

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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 18  2  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
 20 29  2  0  0  0  0
M  END
>  <Mol_ID> (61)
63

>  <Formula> (61)
C24H28N2O3

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CFTR

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free base

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873054-44-5

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http://selleckchem.com/products/VX-770.html

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>  <Formula> (62)
C26H30FN7O3

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>  <Name> (62)
Barasertib (AZD1152-HQPA)

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AZD2811, INH-34, Barasertib-HQPA , Defosbarasertib

>  <Target> (62)
Aurora Kinase

>  <Form> (62)
free base

>  <CAS> (62)
722544-51-6

>  <URL> (62)
http://selleckchem.com/products/AZD1152-HQPA.html

$$$$
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>  <Mol_ID> (63)
65

>  <Formula> (63)
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>  <Cat> (63)
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>  <Name> (63)
Docetaxel (RP56976)

>  <Synonyms> (63)
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>  <Target> (63)
Microtubule Associated

>  <Form> (63)
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>  <CAS> (63)
114977-28-5

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

$$$$
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>  <Synonyms> (64)
PTX, Taxol, Onxal, Abraxane,NSC 125973

>  <Target> (64)
ADC Cytotoxin,Antineoplastic and Immunosuppressive Antibiotics,Autophagy,Microtubule Associated

>  <Form> (64)
free base

>  <CAS> (64)
33069-62-4

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

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PLX-4720

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>  <Target> (65)
Raf

>  <Form> (65)
free base

>  <CAS> (65)
918505-84-7

>  <URL> (65)
http://selleckchem.com/products/PLX-4720.html

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>  <Synonyms> (66)
N/A

>  <Target> (66)
Microtubule Associated

>  <Form> (66)
free base

>  <CAS> (66)
141430-65-1

>  <URL> (66)
http://selleckchem.com/products/ABT-751.html

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>  <MolWeight> (67)
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>  <Target> (67)
PI3K

>  <Form> (67)
free base

>  <CAS> (67)
663619-89-4

>  <URL> (67)
http://selleckchem.com/products/TGX-221.html

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>  <Formula> (68)
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CYC116

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N/A

>  <Target> (68)
Aurora Kinase,VEGFR

>  <Form> (68)
free base

>  <CAS> (68)
693228-63-6

>  <URL> (68)
http://selleckchem.com/products/CYC116.html

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untitled.cdx
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>  <Mol_ID> (69)
71

>  <Formula> (69)
C21H20N4

>  <MolWeight> (69)
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>  <Cat> (69)
S1172

>  <Name> (69)
Serdemetan (JNJ-26854165)

>  <Synonyms> (69)
N/A

>  <Target> (69)
E3 Ligase ,p53

>  <Form> (69)
free base

>  <CAS> (69)
881202-45-5

>  <URL> (69)
http://selleckchem.com/products/JNJ-26854165.html

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>  <Mol_ID> (70)
72

>  <Formula> (70)
C14H15ClN6O

>  <MolWeight> (70)
318.7615

>  <Cat> (70)
S1175

>  <Name> (70)
BIIB021

>  <Synonyms> (70)
CNF2024

>  <Target> (70)
HSP (HSP90)

>  <Form> (70)
free base

>  <CAS> (70)
848695-25-0

>  <URL> (70)
http://selleckchem.com/products/BIIB021.html

$$$$

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73

>  <Formula> (71)
C16H13NO3

>  <MolWeight> (71)
267.27932

>  <Cat> (71)
S1177

>  <Name> (71)
PD98059

>  <Synonyms> (71)
N/A

>  <Target> (71)
AhR,MEK

>  <Form> (71)
free base

>  <CAS> (71)
167869-21-8

>  <URL> (71)
http://selleckchem.com/products/PD-98059.html

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74

>  <Formula> (72)
C21H15ClF4N4O3

>  <MolWeight> (72)
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>  <Cat> (72)
S1178

>  <Name> (72)
Regorafenib (BAY 73-4506)

>  <Synonyms> (72)
Fluoro-Sorafenib, Resihance, Stivarga,BAY 73-4506

>  <Target> (72)
Autophagy,c-Kit,c-RET,PDGFR,Raf,VEGFR

>  <Form> (72)
free base

>  <CAS> (72)
755037-03-7

>  <URL> (72)
http://selleckchem.com/products/BAY-73-4506.html

$$$$
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    2.4541    7.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (73)
75

>  <Formula> (73)
C21H25N7

>  <MolWeight> (73)
375.4701

>  <Cat> (73)
S1181

>  <Name> (73)
ENMD-2076

>  <Synonyms> (73)
N/A

>  <Target> (73)
Apoptosis related,Aurora Kinase,CSF-1R,FGFR,FLT3,PDGFR,Src,VEGFR

>  <Form> (73)
Tartaric Acid

>  <CAS> (73)
934353-76-1

>  <URL> (73)
http://selleckchem.com/products/enmd-2076.html

$$$$
Fulvestrant.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (74)
77

>  <Formula> (74)
C32H47F5O3S

>  <MolWeight> (74)
606.770796

>  <Cat> (74)
S1191

>  <Name> (74)
Fulvestrant (ICI-182780)

>  <Synonyms> (74)
ICI-182780, ZD 9238, ZM 182780

>  <Target> (74)
Apoptosis related,Autophagy,Estrogen/progestogen Receptor

>  <Form> (74)
free base

>  <CAS> (74)
129453-61-8

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

$$$$
S119401 CUDC-101.cdx
csChFnd80/12162516152D

 32 34  0  0  0  0  0  0  0  0999 V2000
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   16.9362    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (75)
78

>  <Formula> (75)
C24H26N4O4

>  <MolWeight> (75)
434.48764

>  <Cat> (75)
S1194

>  <Name> (75)
CUDC-101

>  <Synonyms> (75)
N/A

>  <Target> (75)
EGFR,HDAC,HER2

>  <Form> (75)
free base

>  <CAS> (75)
1012054-59-9

>  <URL> (75)
http://selleckchem.com/products/CUDC-101.html

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/12162516152D

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 36 39  2  0  0  0  0
 22 40  1  1  0  0  0
M  END
>  <Mol_ID> (76)
79

>  <Formula> (76)
C27H30ClNO11

>  <MolWeight> (76)
579.9802

>  <Cat> (76)
S1208

>  <Name> (76)
Doxorubicin (Adriamycin) HCl

>  <Synonyms> (76)
NSC 123127, DOX, Doxorubicin hydrochloride, Hydroxydaunorubicin HCl,Adriamycin HCl

>  <Target> (76)
ADC Cytotoxin,AMPK,Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,HIV,Mitophagy,Topoisomerase

>  <Form> (76)
Hydrochloride

>  <CAS> (76)
25316-40-9

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

$$$$
Clofarabine.cdx
csChFnd80/12162516152D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.6516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    6.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9646    4.9190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 16 12  1  0  0  0  0
 12  7  1  6  0  0  0
 13 17  1  6  0  0  0
 15 18  1  6  0  0  0
 14 19  1  1  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (77)
80

>  <Formula> (77)
C10H11ClFN5O3

>  <MolWeight> (77)
303.6774432

>  <Cat> (77)
S1218

>  <Name> (77)
Clofarabine

>  <Synonyms> (77)
Clolar

>  <Target> (77)
Apoptosis related,Autophagy,DNA/RNA Synthesis,RNR

>  <Form> (77)
free base

>  <CAS> (77)
123318-82-1

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

$$$$
Etoposide.cdx
csChFnd80/12162516152D

 47 53  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 13  9  1  0  0  0  0
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M  END
>  <Mol_ID> (78)
81

>  <Formula> (78)
C29H32O13

>  <MolWeight> (78)
588.55658

>  <Cat> (78)
S1225

>  <Name> (78)
Etoposide?(VP-16)

>  <Synonyms> (78)
VP-16213,Vepesid,VP-16

>  <Target> (78)
Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,Mitophagy,Topoisomerase

>  <Form> (78)
free base

>  <CAS> (78)
33419-42-0

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

$$$$
KU-0063794.cdx
csChFnd80/12162516152D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (79)
82

>  <Formula> (79)
C25H31N5O4

>  <MolWeight> (79)
465.54474

>  <Cat> (79)
S1226

>  <Name> (79)
KU-0063794

>  <Synonyms> (79)
N/A

>  <Target> (79)
mTOR

>  <Form> (79)
free base

>  <CAS> (79)
938440-64-3

>  <URL> (79)
http://selleckchem.com/products/KU-0063794.html

$$$$
Evista (Raloxifene Hydrochloride).cdx
csChFnd80/12162516152D

 35 38  0  0  0  0  0  0  0  0999 V2000
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   15.9494    0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3017    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6640    2.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6741    3.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2403    1.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9851    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 11 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 11  1  0  0  0  0
 21 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 12 34  2  0  0  0  0
M  END
>  <Mol_ID> (80)
83

>  <Formula> (80)
C28H28ClNO4S

>  <MolWeight> (80)
510.04422

>  <Cat> (80)
S1227

>  <Name> (80)
Raloxifene HCl

>  <Synonyms> (80)
LY156758 (Keoxifene) HCl

>  <Target> (80)
Estrogen/progestogen Receptor

>  <Form> (80)
Hydrochloride

>  <CAS> (80)
82640-04-8

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

$$$$
Topotecan.cdx
csChFnd80/12162516152D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    5.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    6.2401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    7.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    3.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    3.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    4.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    6.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.7328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    9.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4247    7.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    2.4032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3130    2.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    3.3895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    4.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8804    0.9824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1006    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6681    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2830    1.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    2.3958    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  1 22  1  0  0  0  0
 17 23  2  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 16  1  0  0  0  0
 25 28  2  0  0  0  0
 24 29  1  6  0  0  0
 29 30  1  0  0  0  0
 24 31  1  1  0  0  0
M  END
>  <Mol_ID> (81)
84

>  <Formula> (81)
C23H24ClN3O5

>  <MolWeight> (81)
457.90676

>  <Cat> (81)
S1231

>  <Name> (81)
Topotecan (NSC609699) HCl

>  <Synonyms> (81)
Nogitecan HCl, SKFS 104864A,Hycamtin, NSC 609699

>  <Target> (81)
Apoptosis related,Autophagy,Topoisomerase

>  <Form> (81)
Hydrochloride

>  <CAS> (81)
119413-54-6

>  <URL> (81)
http://selleckchem.com/products/Topotecan-Hydrochloride.html

$$$$
2-Methoxyestradiol.cdx
csChFnd80/12162516152D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8410    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5101    5.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
 10 21  1  6  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 17 24  1  1  0  0  0
 11 25  1  6  0  0  0
M  END
>  <Mol_ID> (82)
85

>  <Formula> (82)
C19H26O3

>  <MolWeight> (82)
302.40794

>  <Cat> (82)
S1233

>  <Name> (82)
2-Methoxyestradiol (2-MeOE2)

>  <Synonyms> (82)
NSC 659853, 2-ME2

>  <Target> (82)
Apoptosis related,Autophagy,HIF,Microtubule Associated

>  <Form> (82)
free base

>  <CAS> (82)
362-07-2

>  <URL> (82)
http://selleckchem.com/products/2-Methoxyestradiol(2ME2).html

$$$$
Methazolastone (Temozolomide).cdx
csChFnd80/12162516152D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    0.7467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (83)
87

>  <Formula> (83)
C6H6N6O2

>  <MolWeight> (83)
194.15084

>  <Cat> (83)
S1237

>  <Name> (83)
Temozolomide (CCRG 81045)

>  <Synonyms> (83)
NSC 362856,TMZ,CCRG 81045,Methazolastone,Temodar,Temodal

>  <Target> (83)
Apoptosis related,Autophagy,DNA/RNA Synthesis

>  <Form> (83)
free base

>  <CAS> (83)
85622-93-1

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

$$$$
JNJ-7706621.cdx
csChFnd80/12162516152D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.0927    4.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    3.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    3.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    4.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    6.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    4.8115    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    3.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    4.8115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854    3.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4160    2.3243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4564    1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6688    2.0875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3778    3.4569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3106    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9434    1.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0720    2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3510    1.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4836    2.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3373    3.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0583    4.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9257    3.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6512    4.2999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4968    0.3832    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0892    0.1325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 18 27  2  0  0  0  0
M  END
>  <Mol_ID> (84)
88

>  <Formula> (84)
C15H12F2N6O3S

>  <MolWeight> (84)
394.3559864

>  <Cat> (84)
S1249

>  <Name> (84)
JNJ-7706621

>  <Synonyms> (84)
N/A

>  <Target> (84)
Aurora Kinase,CDK

>  <Form> (84)
free base

>  <CAS> (84)
443797-96-4

>  <URL> (84)
http://selleckchem.com/products/JNJ-7706621.html

$$$$
WYE-354.cdx
csChFnd80/12162516152D

 36 40  0  0  0  0  0  0  0  0999 V2000
    4.8329    6.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    3.9909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.9909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (85)
91

>  <Formula> (85)
C24H29N7O5

>  <MolWeight> (85)
495.53096

>  <Cat> (85)
S1266

>  <Name> (85)
WYE-354

>  <Synonyms> (85)
N/A

>  <Target> (85)
mTOR

>  <Form> (85)
free base

>  <CAS> (85)
1062169-56-5

>  <URL> (85)
http://selleckchem.com/products/WYE-354.html

$$$$
PLX-4032.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (86)
92

>  <Formula> (86)
C23H18ClF2N3O3S

>  <MolWeight> (86)
489.9221264

>  <Cat> (86)
S1267

>  <Name> (86)
Vemurafenib (PLX4032)

>  <Synonyms> (86)
RG7204, RO5185426,PLX4032

>  <Target> (86)
Autophagy,Raf

>  <Form> (86)
free base

>  <CAS> (86)
918504-65-1

>  <URL> (86)
http://selleckchem.com/products/PLX-4032.html

$$$$
Adapalene.cdx
csChFnd80/12162516152D

 31 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (87)
93

>  <Formula> (87)
C28H28O3

>  <MolWeight> (87)
412.52012

>  <Cat> (87)
S1276

>  <Name> (87)
Adapalene

>  <Synonyms> (87)
CD-271

>  <Target> (87)
Retinoid Receptor

>  <Form> (87)
free base

>  <CAS> (87)
106685-40-9

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

$$$$
Celastrol.cdx
csChFnd80/12162516152D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (88)
94

>  <Formula> (88)
C29H38O4

>  <MolWeight> (88)
450.60962

>  <Cat> (88)
S1290

>  <Name> (88)
Celastrol (NSC 70931)

>  <Synonyms> (88)
Tripterine

>  <Target> (88)
Apoptosis related,Autophagy,Mitophagy,Proteasome

>  <Form> (88)
free base

>  <CAS> (88)
34157-83-0

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

$$$$
Cilnidipine.cdx
csChFnd80/12162516152D

 36 38  0  0  0  0  0  0  0  0999 V2000
    7.2494    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    5.5927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8825    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.8825    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6742    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5071    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7154    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9236    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1360    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3485    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3485    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1360    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9236    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  7  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (89)
95

>  <Formula> (89)
C27H28N2O7

>  <MolWeight> (89)
492.52042

>  <Cat> (89)
S1293

>  <Name> (89)
Cilnidipine (FRC-8653)

>  <Synonyms> (89)
FRC-8653

>  <Target> (89)
Calcium Channel

>  <Form> (89)
free base

>  <CAS> (89)
132203-70-4

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

$$$$
Felodipine.cdx
csChFnd80/12162516152D

 25 26  0  0  0  0  0  0  0  0999 V2000
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6289    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4371    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 10 24  2  0  0  0  0
 19 25  1  0  0  0  0
M  END
>  <Mol_ID> (90)
96

>  <Formula> (90)
C18H19Cl2NO4

>  <MolWeight> (90)
384.25376

>  <Cat> (90)
S1885

>  <Name> (90)
Felodipine

>  <Synonyms> (90)
CGH-869

>  <Target> (90)
Calcium Channel

>  <Form> (90)
free base

>  <CAS> (90)
72509-76-3

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

$$$$
Hydroxyurea.cdx
csChFnd80/12162516152D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
M  END
>  <Mol_ID> (91)
97

>  <Formula> (91)
CH4N2O2

>  <MolWeight> (91)
76.05466

>  <Cat> (91)
S1896

>  <Name> (91)
Hydroxyurea (NSC-32065)

>  <Synonyms> (91)
NCI-C04831, Hydroxycarbamide,NSC-32065

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

>  <Form> (91)
free base

>  <CAS> (91)
127-07-1

>  <URL> (91)
http://selleckchem.com/products/Hydroxyurea(Cytodrox).html

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/12162516152D

 31 32  0  0  0  0  0  0  0  0999 V2000
    2.8000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    3.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    5.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467    7.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835    8.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199    7.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151    1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9555    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781    2.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3238    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1487    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5651    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7733    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9816    5.1330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.1940    5.8330    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.7733    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  1  0  0  0
 24 28  1  1  0  0  0
 26 29  1  0  0  0  0
 26 31  2  0  0  0  0
M  END
>  <Mol_ID> (92)
98

>  <Formula> (92)
C24H25FNNaO4

>  <MolWeight> (92)
433.4477732

>  <Cat> (92)
S1909

>  <Name> (92)
Fluvastatin (XU-62-320) Sodium

>  <Synonyms> (92)
Vastin,XU-62-320

>  <Target> (92)
HMG-CoA Reductase

>  <Form> (92)
Sodium

>  <CAS> (92)
93957-55-2

>  <URL> (92)
http://selleckchem.com/products/Fluvastatin-Sodium(Lescol).html

$$$$
GANTANOL (sulfamethoxazole).cdx
csChFnd80/12162516152D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735    4.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041    4.1899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (93)
99

>  <Formula> (93)
C10H11N3O3S

>  <MolWeight> (93)
253.27764

>  <Cat> (93)
S1915

>  <Name> (93)
Sulfamethoxazole

>  <Synonyms> (93)
Ro 4-2130

>  <Target> (93)
Antibiotics,Bacterial

>  <Form> (93)
free base

>  <CAS> (93)
723-46-6

>  <URL> (93)
http://selleckchem.com/products/Sulfamethoxazole.html

$$$$
GANTRISIN (sulfisoxazole).cdx
csChFnd80/12162516152D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4735    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735    4.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8268    0.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  2  0  0  0  0
 12 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <Mol_ID> (94)
100

>  <Formula> (94)
C11H13N3O3S

>  <MolWeight> (94)
267.30422

>  <Cat> (94)
S1916

>  <Name> (94)
Sulfisoxazole

>  <Synonyms> (94)
NU-445

>  <Target> (94)
Bacterial

>  <Form> (94)
free base

>  <CAS> (94)
127-69-5

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

$$$$
Cilostazol.cdx
csChFnd80/12162516152D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    3.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0991    5.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4169    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0854    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0450    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3361    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6676    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 17  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (95)
101

>  <Formula> (95)
C20H27N5O2

>  <MolWeight> (95)
369.46068

>  <Cat> (95)
S1294

>  <Name> (95)
Cilostazol (OPC-13013)

>  <Synonyms> (95)
Pletal,OPC-13013

>  <Target> (95)
PDE

>  <Form> (95)
free base

>  <CAS> (95)
73963-72-1

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

$$$$
Megestrol Acetate.cdx
csChFnd80/12162516152D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6970    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6043    8.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    5.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3153    4.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3288    3.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6629    3.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  7 19  1  0  0  0  0
  5 20  1  1  0  0  0
 10 21  1  6  0  0  0
  9 22  1  1  0  0  0
 11 23  1  6  0  0  0
 12 24  1  1  0  0  0
 17 25  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 17 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (96)
102

>  <Formula> (96)
C24H32O4

>  <MolWeight> (96)
384.50848

>  <Cat> (96)
S1304

>  <Name> (96)
Megestrol Acetate

>  <Synonyms> (96)
BDH1298, SC10363

>  <Target> (96)
Androgen Receptor,Estrogen/progestogen Receptor

>  <Form> (96)
free base

>  <CAS> (96)
595-33-5

>  <URL> (96)
http://selleckchem.com/products/Megestrol-Acetate.html

$$$$
Mercaptopurine.cdx
csChFnd80/12162516152D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
>  <Mol_ID> (97)
103

>  <Formula> (97)
C5H4N4S

>  <MolWeight> (97)
152.17706

>  <Cat> (97)
S1305

>  <Name> (97)
Mercaptopurine (6-MP)

>  <Synonyms> (97)
6-MP

>  <Target> (97)
DNA/RNA Synthesis

>  <Form> (97)
free base

>  <CAS> (97)
50-44-2

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

$$$$
Dexamethasone.cdx
csChFnd80/12162516152D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.8248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8650    8.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
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  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (98)
104

>  <Formula> (98)
C22H29FO5

>  <MolWeight> (98)
392.4610632

>  <Cat> (98)
S1322

>  <Name> (98)
Dexamethasone (MK-125)

>  <Synonyms> (98)
NSC 34521, Hexadecadrol, Prednisolone F,MK-125

>  <Target> (98)
Autophagy,Complement System,COVID-19,Glucocorticoid Receptor,IL Receptor,Mitophagy

>  <Form> (98)
free base

>  <CAS> (98)
50-02-2

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

$$$$
Doxazosin mesylate.cdx
csChFnd80/12162516152D

 38 41  0  0  0  0  0  0  0  0999 V2000
    4.8927    6.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    8.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    8.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    6.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    5.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8927    4.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6976    6.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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 25 26  1  0  0  0  0
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M  END
>  <Mol_ID> (99)
105

>  <Formula> (99)
C24H29N5O8S

>  <MolWeight> (99)
547.58076

>  <Cat> (99)
S1324

>  <Name> (99)
Doxazosin Mesylate

>  <Synonyms> (99)
N/A

>  <Target> (99)
Adrenergic Receptor

>  <Form> (99)
Mesylate

>  <CAS> (99)
77883-43-3

>  <URL> (99)
http://selleckchem.com/products/Doxazosin-mesylate.html

$$$$
Fluoxetine hydrochloride.cdx
csChFnd80/12162516152D

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    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (100)
106

>  <Formula> (100)
C17H19ClF3NO

>  <MolWeight> (100)
345.7870696

>  <Cat> (100)
S1333

>  <Name> (100)
Fluoxetine (Lilly 110140) HCl

>  <Synonyms> (100)
Prozac, Sarafem,LY-110140

>  <Target> (100)
5-HT Receptor

>  <Form> (100)
Hydrochloride

>  <CAS> (100)
56296-78-7

>  <URL> (100)
http://selleckchem.com/products/Fluoxetine-hydrochloride.html

$$$$
TG100-115.cdx
csChFnd80/12162516152D

 26 29  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
 13 15  2  0  0  0  0
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M  END
>  <Mol_ID> (101)
107

>  <Formula> (101)
C18H14N6O2

>  <MolWeight> (101)
346.34276

>  <Cat> (101)
S1352

>  <Name> (101)
TG100-115

>  <Synonyms> (101)
N/A

>  <Target> (101)
PI3K

>  <Form> (101)
free base

>  <CAS> (101)
677297-51-7

>  <URL> (101)
http://selleckchem.com/products/TG100-115.html

$$$$
Acitretin.cdx
csChFnd80/12162516152D

 24 24  0  0  0  0  0  0  0  0999 V2000
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 22 23  1  0  0  0  0
  6 24  1  0  0  0  0
M  END
>  <Mol_ID> (102)
109

>  <Formula> (102)
C21H26O3

>  <MolWeight> (102)
326.42934

>  <Cat> (102)
S1368

>  <Name> (102)
Acitretin

>  <Synonyms> (102)
Etretin, RO 10-1670

>  <Target> (102)
Retinoid Receptor

>  <Form> (102)
free base

>  <CAS> (102)
55079-83-9

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

$$$$
Nafamostat mesylate.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (103)
110

>  <Formula> (103)
C21H25N5O8S2

>  <MolWeight> (103)
539.5819

>  <Cat> (103)
S1386

>  <Name> (103)
Nafamostat mesilate (FUT-175)

>  <Synonyms> (103)
Futhan, FUT-175

>  <Target> (103)
Apoptosis related,COVID-19,SARS-CoV,Serine Protease

>  <Form> (103)
Dimesylate

>  <CAS> (103)
82956-11-4

>  <URL> (103)
http://selleckchem.com/products/Nafamostat-mesylate.html

$$$$
Omeprazole.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (104)
111

>  <Formula> (104)
C17H19N3O3S

>  <MolWeight> (104)
345.41606

>  <Cat> (104)
S1389

>  <Name> (104)
Omeprazole

>  <Synonyms> (104)
N/A

>  <Target> (104)
ATPase,Autophagy,Proton Pump

>  <Form> (104)
free base

>  <CAS> (104)
73590-58-6

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

$$$$
resveratrol.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (105)
112

>  <Formula> (105)
C14H12O3

>  <MolWeight> (105)
228.24328

>  <Cat> (105)
S1396

>  <Name> (105)
Resveratrol (SRT501)

>  <Synonyms> (105)
trans-Resveratrol,SRT501

>  <Target> (105)
AMPK,Apoptosis related,Autophagy,COX,ERK,I¦ÊB/IKK,JNK,Lipoxygenase,Mitophagy,Sirtuin,Src,STAT

>  <Form> (105)
free base

>  <CAS> (105)
501-36-0

>  <URL> (105)
http://selleckchem.com/products/Resveratrol.html

$$$$
S1130.cdx
csChFnd80/12162516152D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (106)
113

>  <Formula> (106)
C20H19BrN4O3

>  <MolWeight> (106)
443.29386

>  <Cat> (106)
S1130

>  <Name> (106)
Sepantronium Bromide

>  <Synonyms> (106)
YM155

>  <Target> (106)
Autophagy,IAP,Survivin

>  <Form> (106)
Bromide

>  <CAS> (106)
781661-94-7

>  <URL> (106)
http://selleckchem.com/products/YM155.html

$$$$
Tigecycline.cdx
csChFnd80/12162516152D

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>  <Mol_ID> (107)
114

>  <Formula> (107)
C29H39N5O8

>  <MolWeight> (107)
585.64866

>  <Cat> (107)
S1403

>  <Name> (107)
Tigecycline (GAR-936)

>  <Synonyms> (107)
Tygacil, GAR-936, WAY-GAR-936, TBG-MINO

>  <Target> (107)
Antineoplastic and Immunosuppressive Antibiotics,Autophagy,Bacterial

>  <Form> (107)
free base

>  <CAS> (107)
220620-09-7

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

$$$$
5-Aminolevulinic acid hydrochloride.cdx
csChFnd80/12162516152D

 10  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9360    1.8512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  2  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (108)
115

>  <Formula> (108)
C5H10ClNO3

>  <MolWeight> (108)
167.5908

>  <Cat> (108)
S2553

>  <Name> (108)
5-Aminolevulinic acid HCl

>  <Synonyms> (108)
5-ALA hydrochloride

>  <Target> (108)
Others

>  <Form> (108)
Hydrochloride

>  <CAS> (108)
5451-09-2

>  <URL> (108)
http://selleckchem.com/products/5-Aminolevulinic-acid-hydrochloride.html

$$$$
Droxinostat.cdx
csChFnd80/12162516152D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (109)
116

>  <Formula> (109)
C11H14ClNO3

>  <MolWeight> (109)
243.68676

>  <Cat> (109)
S1422

>  <Name> (109)
Droxinostat

>  <Synonyms> (109)
NS 41080

>  <Target> (109)
HDAC

>  <Form> (109)
free base

>  <CAS> (109)
99873-43-5

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

$$$$
Ranolazine dihydrochloride.cdx
csChFnd80/12162516152D

 33 33  0  0  0  0  0  0  0  0999 V2000
    4.1915    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8246    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6121    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8203    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0286    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0286    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6617    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8699    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.0823    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2948    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2948    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0823    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8699    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7196    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7196    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2990    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0878    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6878    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (110)
117

>  <Formula> (110)
C24H35Cl2N3O4

>  <MolWeight> (110)
500.4584

>  <Cat> (110)
S1425

>  <Name> (110)
Ranolazine 2HCl

>  <Synonyms> (110)
RS-43285,RS 43285-193,Ranexa, renolazine,Ranolazine dihydrochloride

>  <Target> (110)
Calcium Channel

>  <Form> (110)
Dihydrochloride

>  <CAS> (110)
95635-56-6

>  <URL> (110)
http://selleckchem.com/products/Ranolazine-dihydrochloride.html

$$$$
Sildenafil citrate.cdx
csChFnd80/12162516152D

 46 48  0  0  0  0  0  0  0  0999 V2000
    4.0082    9.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    8.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207    7.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331    8.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331    9.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207   10.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   10.5995    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    9.3871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   11.8119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876   11.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    9.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.9622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    8.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    5.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413    7.8044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8496    8.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    7.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413   10.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8538    9.8995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0662   10.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0662   11.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8538   12.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413   11.9995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8538   14.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3977   10.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2206   11.2995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3977   12.4321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8288   13.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8288    8.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1935    8.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6246    7.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8081    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0163    2.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3874    3.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1792    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0874    4.3307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3975    4.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0975    5.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0143    3.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4792    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1768    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8081    4.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  8  1  0  0  0  0
 13 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 20  1  0  0  0  0
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 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
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 29 23  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 35 46  2  0  0  0  0
M  END
>  <Mol_ID> (111)
118

>  <Formula> (111)
C28H38N6O11S

>  <MolWeight> (111)
666.69992

>  <Cat> (111)
S1431

>  <Name> (111)
Sildenafil Citrate

>  <Synonyms> (111)
N/A

>  <Target> (111)
PDE

>  <Form> (111)
Citrate

>  <CAS> (111)
171599-83-0

>  <URL> (111)
http://selleckchem.com/products/Sildenafil-citrate.html

$$$$
Aurora A Inhibitor I.cdx
csChFnd80/12162516152D

 42 46  0  0  0  0  0  0  0  0999 V2000
   10.8867    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (112)
119

>  <Formula> (112)
C31H31ClFN7O2

>  <MolWeight> (112)
588.0749432

>  <Cat> (112)
S1451

>  <Name> (112)
Aurora A Inhibitor I (TC-S 7010)

>  <Synonyms> (112)
N/A

>  <Target> (112)
Apoptosis related,Aurora Kinase

>  <Form> (112)
free base

>  <CAS> (112)
1158838-45-9

>  <URL> (112)
http://selleckchem.com/products/Aurora-A-Inhibitor-I.html

$$$$
PHA-6806320.cdx
csChFnd80/12162516152D

 37 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (113)
120

>  <Formula> (113)
C28H35N7O2

>  <MolWeight> (113)
501.6232

>  <Cat> (113)
S1454

>  <Name> (113)
PHA-680632

>  <Synonyms> (113)
N/A

>  <Target> (113)
Aurora Kinase

>  <Form> (113)
free base

>  <CAS> (113)
398493-79-3

>  <URL> (113)
http://selleckchem.com/products/PHA-680632.html

$$$$
sp600125.cdx
csChFnd80/12162516152D

 17 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (114)
121

>  <Formula> (114)
C14H8N2O

>  <MolWeight> (114)
220.22612

>  <Cat> (114)
S1460

>  <Name> (114)
SP600125

>  <Synonyms> (114)
Nsc75890

>  <Target> (114)
Apoptosis related,Aurora Kinase,Autophagy,FLT3,JNK,Serine/threonin kinase,Trk receptor

>  <Form> (114)
free base

>  <CAS> (114)
129-56-6

>  <URL> (114)
http://selleckchem.com/products/SP600125.html

$$$$
FG-4592.cdx
csChFnd80/12162516152D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (115)
122

>  <Formula> (115)
C19H16N2O5

>  <MolWeight> (115)
352.34074

>  <Cat> (115)
S1007

>  <Name> (115)
Roxadustat (FG-4592)

>  <Synonyms> (115)
ASP1517

>  <Target> (115)
Ferroptosis,HIF

>  <Form> (115)
free base

>  <CAS> (115)
808118-40-3

>  <URL> (115)
http://selleckchem.com/products/fg-4592.html

$$$$
AS-703026.cdx
csChFnd80/12162516152D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (116)
123

>  <Formula> (116)
C15H15FIN3O3

>  <MolWeight> (116)
431.2007732

>  <Cat> (116)
S1475

>  <Name> (116)
Pimasertib (AS-703026)

>  <Synonyms> (116)
MSC1936369B, SAR 245509

>  <Target> (116)
MEK

>  <Form> (116)
free base

>  <CAS> (116)
1236699-92-5

>  <URL> (116)
http://selleckchem.com/products/AS703026.html

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HDAC

>  <Form> (117)
free base

>  <CAS> (117)
852475-26-4

>  <URL> (117)
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125

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PIK-93

>  <Synonyms> (118)
N/A

>  <Target> (118)
PI4K

>  <Form> (118)
free base

>  <CAS> (118)
593960-11-3

>  <URL> (118)
http://selleckchem.com/products/PIK-93.html

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126

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C29H27F3N6O

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>  <Name> (119)
Ponatinib (AP24534)

>  <Synonyms> (119)
AP24534

>  <Target> (119)
Autophagy,Bcr-Abl,FGFR,PDGFR,Src,VEGFR

>  <Form> (119)
free base

>  <CAS> (119)
943319-70-8

>  <URL> (119)
http://selleckchem.com/products/AP24534.html

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>  <Name> (120)
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>  <Synonyms> (120)
N/A

>  <Target> (120)
Apoptosis related,HDAC

>  <Form> (120)
free base

>  <CAS> (120)
929016-96-6

>  <URL> (120)
http://selleckchem.com/products/SB939.html

$$$$
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>  <Mol_ID> (121)
128

>  <Formula> (121)
C24H22O6

>  <MolWeight> (121)
406.42788

>  <Cat> (121)
S2238

>  <Name> (121)
Palomid 529 (P529)

>  <Synonyms> (121)
SG 00529

>  <Target> (121)
mTOR

>  <Form> (121)
free base

>  <CAS> (121)
914913-88-5

>  <URL> (121)
http://selleckchem.com/products/Palomid-529-P529.html

$$$$
XL-765.cdx
csChFnd80/12162516152D

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>  <Mol_ID> (122)
129

>  <Formula> (122)
C31H29N5O6S

>  <MolWeight> (122)
599.65686

>  <Cat> (122)
S1523

>  <Name> (122)
Voxtalisib (XL765) Analogue

>  <Synonyms> (122)
SAR245409

>  <Target> (122)
mTOR,PI3K

>  <Form> (122)
free base

>  <CAS> (122)
1349796-36-6

>  <URL> (122)
http://selleckchem.com/products/XL765(SAR245409).html

$$$$
AC220.cdx
csChFnd80/12162516152D

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>  <Mol_ID> (123)
130

>  <Formula> (123)
C29H32N6O4S

>  <MolWeight> (123)
560.66718

>  <Cat> (123)
S1526

>  <Name> (123)
Quizartinib (AC220)

>  <Synonyms> (123)
N/A

>  <Target> (123)
Apoptosis related,FLT3,Target Protein Ligand

>  <Form> (123)
free base

>  <CAS> (123)
950769-58-1

>  <URL> (123)
http://selleckchem.com/products/AC-220.html

$$$$
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csChFnd80/12162516152D

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Aurora Kinase

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free base

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422513-13-1

>  <URL> (124)
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N/A

>  <Target> (125)
MEK

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free base

>  <CAS> (125)
1094614-84-2

>  <URL> (125)
http://selleckchem.com/products/BIX-02188.html

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BIX 02189

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N/A

>  <Target> (126)
ERK,MEK

>  <Form> (126)
free base

>  <CAS> (126)
1094614-85-3

>  <URL> (126)
http://selleckchem.com/products/BIX-02189.html

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>  <Mol_ID> (127)
134

>  <Formula> (127)
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>  <Cat> (127)
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Vadimezan (ASA404)

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>  <Target> (127)
Antiviral,IFN,STING,TNF-alpha,VDA

>  <Form> (127)
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>  <CAS> (127)
117570-53-3

>  <URL> (127)
http://selleckchem.com/products/DMXAA(ASA404).html

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>  <Mol_ID> (128)
135

>  <Formula> (128)
C38H69NO13

>  <MolWeight> (128)
747.95336

>  <Cat> (128)
S2555

>  <Name> (128)
Clarithromycin

>  <Synonyms> (128)
A-56268

>  <Target> (128)
P450 (e.g. CYP17)

>  <Form> (128)
free base

>  <CAS> (128)
81103-11-9

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

$$$$
AZD 8055.cdx
csChFnd80/12162516152D

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>  <Mol_ID> (129)
136

>  <Formula> (129)
C25H31N5O4

>  <MolWeight> (129)
465.54474

>  <Cat> (129)
S1555

>  <Name> (129)
AZD8055

>  <Synonyms> (129)
N/A

>  <Target> (129)
Apoptosis related,Autophagy,mTOR

>  <Form> (129)
free base

>  <CAS> (129)
1009298-09-2

>  <URL> (129)
http://selleckchem.com/products/AZD8055.html

$$$$
EX527.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (130)
137

>  <Formula> (130)
C13H13ClN2O

>  <MolWeight> (130)
248.70812

>  <Cat> (130)
S1541

>  <Name> (130)
Selisistat (EX 527)

>  <Synonyms> (130)
SEN0014196

>  <Target> (130)
Sirtuin

>  <Form> (130)
free base

>  <CAS> (130)
49843-98-3

>  <URL> (130)
http://selleckchem.com/products/EX-527.html

$$$$
PHT-427.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (131)
138

>  <Formula> (131)
C20H31N3O2S2

>  <MolWeight> (131)
409.60904

>  <Cat> (131)
S1556

>  <Name> (131)
PHT-427

>  <Synonyms> (131)
CS-0223

>  <Target> (131)
Akt,PDPK1

>  <Form> (131)
free base

>  <CAS> (131)
1191951-57-1

>  <URL> (131)
http://selleckchem.com/products/PHT-427.html

$$$$
AT7867.cdx
csChFnd80/12162516152D

 24 27  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (132)
139

>  <Formula> (132)
C20H20ClN3

>  <MolWeight> (132)
337.8459

>  <Cat> (132)
S1558

>  <Name> (132)
AT7867

>  <Synonyms> (132)
N/A

>  <Target> (132)
Akt,S6 Kinase

>  <Form> (132)
free base

>  <CAS> (132)
857531-00-1

>  <URL> (132)
http://selleckchem.com/products/AT7867.html

$$$$
VX-809.cdx
csChFnd80/12162516152D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (133)
140

>  <Formula> (133)
C24H18F2N2O5

>  <MolWeight> (133)
452.4069264

>  <Cat> (133)
S1565

>  <Name> (133)
Lumacaftor (VX-809)

>  <Synonyms> (133)
VRT 826809

>  <Target> (133)
CFTR

>  <Form> (133)
free base

>  <CAS> (133)
936727-05-8

>  <URL> (133)
http://selleckchem.com/products/VX-809.html

$$$$
ALVESCO (ciclesonide).cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (134)
141

>  <Formula> (134)
C13H11N3O4

>  <MolWeight> (134)
273.24414

>  <Cat> (134)
S1567

>  <Name> (134)
Pomalidomide (CC-4047)

>  <Synonyms> (134)
CC-4047

>  <Target> (134)
Apoptosis related,E3 Ligase ,E3 ligase Ligand,TNF-alpha

>  <Form> (134)
free base

>  <CAS> (134)
19171-19-8

>  <URL> (134)
http://selleckchem.com/products/Pomalidomide(CC-4047).html

$$$$
PD318088.cdx
csChFnd80/12162516152D

 27 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (135)
142

>  <Formula> (135)
C16H13BrF3IN2O4

>  <MolWeight> (135)
561.0890996

>  <Cat> (135)
S1568

>  <Name> (135)
PD318088

>  <Synonyms> (135)
N/A

>  <Target> (135)
MEK

>  <Form> (135)
free base

>  <CAS> (135)
391210-00-7

>  <URL> (135)
http://selleckchem.com/products/PD318088.html

$$$$
AVAGE (tazarotene).cdx
csChFnd80/12162516152D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (136)
143

>  <Formula> (136)
C21H21NO2S

>  <MolWeight> (136)
351.46194

>  <Cat> (136)
S1569

>  <Name> (136)
Tazarotene

>  <Synonyms> (136)
AGN190168

>  <Target> (136)
Retinoid Receptor

>  <Form> (136)
free base

>  <CAS> (136)
118292-40-3

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

$$$$
Fasudil HCl.cdx
csChFnd80/12162516152D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (137)
144

>  <Formula> (137)
C14H18ClN3O2S

>  <MolWeight> (137)
327.82962

>  <Cat> (137)
S1573

>  <Name> (137)
Fasudil (HA-1077) HCl

>  <Synonyms> (137)
AT-877,HA-1077 HCl

>  <Target> (137)
Autophagy,Calcium Channel,MLCK,PKA,PKC,PKG,Rho,ROCK

>  <Form> (137)
Hydrochloride

>  <CAS> (137)
105628-07-7

>  <URL> (137)
http://selleckchem.com/products/Fasudil-HCl(HA-1077).html

$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/12162516152D

 39 43  0  0  0  0  0  0  0  0999 V2000
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   17.9863    7.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7738    8.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
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 23 28  1  0  0  0  0
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 33 28  1  0  0  0  0
 14 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 37 38  1  0  0  0  0
 38 14  1  0  0  0  0
 31 39  1  0  0  0  0
M  END
>  <Mol_ID> (138)
145

>  <Formula> (138)
C31H37N5O3

>  <MolWeight> (138)
527.65718

>  <Cat> (138)
S1574

>  <Name> (138)
Doramapimod (BIRB 796)

>  <Synonyms> (138)
N/A

>  <Target> (138)
JNK,p38 MAPK,Raf,Src

>  <Form> (138)
free base

>  <CAS> (138)
285983-48-4

>  <URL> (138)
http://selleckchem.com/products/BIRB-796-(Doramapimod).html

$$$$
Reserpine.cdx
csChFnd80/12162516152D

 47 52  0  0  0  0  0  0  0  0999 V2000
    6.2036   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4161    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.6285   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4161   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4161    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6285    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8409    6.9903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.6285    4.8903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8409    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0534    4.8903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.0493    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722    8.6577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3027   12.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104   12.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875   11.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6569    9.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   11.3614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 13 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 36  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 38 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Mol_ID> (139)
146

>  <Formula> (139)
C33H40N2O9

>  <MolWeight> (139)
608.6787

>  <Cat> (139)
S1601

>  <Name> (139)
Reserpine

>  <Synonyms> (139)
N/A

>  <Target> (139)
VMAT

>  <Form> (139)
free base

>  <CAS> (139)
50-55-5

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

$$$$
LOTRIMIN (clotrimazole).cdx
csChFnd80/12162516152D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6029    5.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2507    6.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607    5.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8622    5.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6248    4.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    3.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <Mol_ID> (140)
147

>  <Formula> (140)
C22H17ClN2

>  <MolWeight> (140)
344.83678

>  <Cat> (140)
S1606

>  <Name> (140)
Clotrimazole

>  <Synonyms> (140)
BAY b 5097, FB 5097

>  <Target> (140)
Antineoplastic and Immunosuppressive Antibiotics,Fungal

>  <Form> (140)
free base

>  <CAS> (140)
23593-75-1

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

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/12162516152D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.4122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2620    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8059    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2040    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5096    5.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8610    5.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 14 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
 23 24  1  0  0  0  0
 19 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 19  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  9 33  1  1  0  0  0
 11 34  1  6  0  0  0
M  END
>  <Mol_ID> (141)
148

>  <Formula> (141)
C29H35NO2

>  <MolWeight> (141)
429.5937

>  <Cat> (141)
S2606

>  <Name> (141)
Mifepristone (RU486)

>  <Synonyms> (141)
RU486, C-1073, RU 38486, RU-486, Mifegyne

>  <Target> (141)
Apoptosis related,Autophagy,Bcl-2,Estrogen/progestogen Receptor,Glucocorticoid Receptor

>  <Form> (141)
free base

>  <CAS> (141)
84371-65-3

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

$$$$
Naproxen sodium.cdx
csChFnd80/12162516152D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0976    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 13 18  1  6  0  0  0
M  END
>  <Mol_ID> (142)
149

>  <Formula> (142)
C14H13NaO3

>  <MolWeight> (142)
252.24099

>  <Cat> (142)
S1626

>  <Name> (142)
Naproxen Sodium

>  <Synonyms> (142)
RS-3650

>  <Target> (142)
COX

>  <Form> (142)
Sodium Salt

>  <CAS> (142)
26159-34-2

>  <URL> (142)
http://selleckchem.com/products/Naproxen-Sodium(Aleve).html

$$$$
ALINIA (nitazoxanide).cdx
csChFnd80/12162516152D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2040    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5325    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7693    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3999    4.1899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3368    5.7555    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5167    6.8842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3852    5.9938    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (143)
150

>  <Formula> (143)
C12H9N3O5S

>  <MolWeight> (143)
307.28196

>  <Cat> (143)
S1627

>  <Name> (143)
Nitazoxanide (NSC 697855)

>  <Synonyms> (143)
NTZ, NSC 697855

>  <Target> (143)
Autophagy,Influenza Virus,mTOR,Serotonin Transporter

>  <Form> (143)
free base

>  <CAS> (143)
55981-09-4

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

$$$$
ACHES-N-PAIN (ibuprofen).cdx
csChFnd80/12162516152D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (144)
151

>  <Formula> (144)
C13H18O2

>  <MolWeight> (144)
206.28082

>  <Cat> (144)
S1638

>  <Name> (144)
Ibuprofen (NSC 256857)

>  <Synonyms> (144)
Dolgesic,NSC 256857

>  <Target> (144)
COX

>  <Form> (144)
free base

>  <CAS> (144)
15687-27-1

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

$$$$
Adenosine.cdx
csChFnd80/12162516152D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6157    3.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.7240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6943    1.3546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0866    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6561    2.4872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1287    3.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    2.7773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608    0.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3730    3.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4463    4.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393    5.0394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2582    3.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471    2.3771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7946    3.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8678    4.4108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6937    5.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667    6.5665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  1  0  0  0
  5  7  1  1  0  0  0
  3  8  1  6  0  0  0
  4  9  1  6  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (145)
152

>  <Formula> (145)
C10H13N5O4

>  <MolWeight> (145)
267.24132

>  <Cat> (145)
S1647

>  <Name> (145)
Adenosine

>  <Synonyms> (145)
N/A

>  <Target> (145)
Adenosine Receptor,Nucleoside Analog/Antimetabolite

>  <Form> (145)
free base

>  <CAS> (145)
58-61-7

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

$$$$
Artemisinin.cdx
csChFnd80/12162516152D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.3912    4.5588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0912    3.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    3.1377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5019    4.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3973    5.4860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2405    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027    5.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7632    3.4825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9200    4.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8153    5.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540    6.2747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3973    6.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4497    7.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871    1.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1249    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1512    2.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9757    2.7825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3636    1.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037    5.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560    4.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4857    2.1478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  5 12  1  6  0  0  0
 11 13  1  6  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  1  0  0  0  0
  8 17  1  6  0  0  0
 16 18  1  1  0  0  0
 15 19  2  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  6  0  0  0
 21 22  1  0  0  0  0
  4 22  1  6  0  0  0
  3 23  1  1  0  0  0
M  END
>  <Mol_ID> (146)
153

>  <Formula> (146)
C15H22O5

>  <MolWeight> (146)
282.33218

>  <Cat> (146)
S1282

>  <Name> (146)
Artemisinin

>  <Synonyms> (146)
Qinghaosu,Artemisinine,Coartem,NSC 369397

>  <Target> (146)
ADC Cytotoxin,Anti-infection

>  <Form> (146)
free base

>  <CAS> (146)
63968-64-9

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

$$$$
AT101.cdx
csChFnd80/12162516152D

 42 44  0  0  0  0  0  0  0  0999 V2000
    8.1705    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8705    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8705    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7705    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   12.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    9.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   13.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243   12.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847   10.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
  9 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  1  0  0  0
 17 18  2  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 15 24  1  0  0  0  0
 19 24  2  0  0  0  0
  6 16  1  0  0  0  0
 25 26  2  0  0  0  0
 13 25  1  0  0  0  0
 27 28  2  0  0  0  0
 23 27  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 20 29  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 10 32  1  0  0  0  0
 17 35  1  0  0  0  0
  7 36  1  0  0  0  0
 22 37  1  0  0  0  0
 12 38  1  0  0  0  0
 21 39  1  0  0  0  0
 11 40  1  0  0  0  0
  5 41  1  0  0  0  0
 15 42  1  0  0  0  0
M  CFW  18 BOND_GSTEREO 5
M  END
>  <Mol_ID> (147)
154

>  <Formula> (147)
C32H34O10

>  <MolWeight> (147)
578.60636

>  <Cat> (147)
S2812

>  <Name> (147)
(R)-(-)-Gossypol acetic acid

>  <Synonyms> (147)
AT-101 acetic acid, (-)-Gossypol acetic acid, (R)-Gossypol acetic acid

>  <Target> (147)
Apoptosis related,Autophagy,Bcl-2

>  <Form> (147)
free base

>  <CAS> (147)
866541-93-7

>  <URL> (147)
https://www.selleckchem.com/products/at101-acetic-acid.html

$$$$
ATRALIN (tretinoin).cdx
csChFnd80/12162516152D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
M  END
>  <Mol_ID> (148)
155

>  <Formula> (148)
C20H28O2

>  <MolWeight> (148)
300.43512

>  <Cat> (148)
S1653

>  <Name> (148)
Tretinoin (NSC 122758)

>  <Synonyms> (148)
Retinoic acid, All-trans Retinoic Acid, ATRA, Vitamin A acid, Vesanoid, Airol, Renova, Atralin, Retin-A, Avita, Stieva-A,NSC 122758

>  <Target> (148)
Retinoid Receptor

>  <Form> (148)
free base

>  <CAS> (148)
302-79-4

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

$$$$
EZETIMIBE (ezetimibe).cdx
csChFnd80/12162516152D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4837    1.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7157    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 11  1  0  0  0  0
  8 15  1  1  0  0  0
 11 10  1  6  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 14 24  1  1  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (149)
156

>  <Formula> (149)
C24H21F2NO3

>  <MolWeight> (149)
409.4252464

>  <Cat> (149)
S1655

>  <Name> (149)
Ezetimibe (SCH-58235)

>  <Synonyms> (149)
SCH-58235

>  <Target> (149)
LDL

>  <Form> (149)
free base

>  <CAS> (149)
163222-33-1

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

$$$$
DYNACIRC (isradipine).cdx
csChFnd80/12162516152D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4165    7.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    5.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    5.5563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    6.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    7.8215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 22 27  2  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (150)
157

>  <Formula> (150)
C19H21N3O5

>  <MolWeight> (150)
371.38714

>  <Cat> (150)
S1662

>  <Name> (150)
Isradipine

>  <Synonyms> (150)
PN 200-110

>  <Target> (150)
Calcium Channel

>  <Form> (150)
free base

>  <CAS> (150)
75695-93-1

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

$$$$
Pregnenolone.cdx
csChFnd80/12162516152D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  1  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
M  END
>  <Mol_ID> (151)
158

>  <Formula> (151)
C21H32O2

>  <MolWeight> (151)
316.47758

>  <Cat> (151)
S1914

>  <Name> (151)
Pregnenolone

>  <Synonyms> (151)
3¦Â-Hydroxy-5-pregnen-20-one

>  <Target> (151)
Estrogen/progestogen Receptor

>  <Form> (151)
free base

>  <CAS> (151)
145-13-1

>  <URL> (151)
http://selleckchem.com/products/pregnenolone.html

$$$$
BETAPAR (meprednisone).cdx
csChFnd80/12162516152D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5918    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9394    5.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    6.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2307    6.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  2  0  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 17 26  1  6  0  0  0
 17 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
M  END
>  <Mol_ID> (152)
159

>  <Formula> (152)
C22H28O5

>  <MolWeight> (152)
372.45472

>  <Cat> (152)
S1689

>  <Name> (152)
Meprednisone

>  <Synonyms> (152)
NSC 527579, SCH 4358

>  <Target> (152)
Glucocorticoid Receptor

>  <Form> (152)
free base

>  <CAS> (152)
1247-42-3

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

$$$$
GEMCITABINE (gemcitabine).cdx
csChFnd80/12162516152D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    5.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    1.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    4.5523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    5.5899    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9  5  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 12 15  1  6  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (153)
160

>  <Formula> (153)
C9H11F2N3O4

>  <MolWeight> (153)
263.1981464

>  <Cat> (153)
S1714

>  <Name> (153)
Gemcitabine (LY-188011)

>  <Synonyms> (153)
LY-188011, NSC 613327

>  <Target> (153)
Apoptosis related,Autophagy,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite

>  <Form> (153)
Free Base

>  <CAS> (153)
95058-81-4

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

$$$$
CARBAMAZEPINE (carbamazepine).cdx
csChFnd80/12162516152D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.9370    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    5.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    5.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    4.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    4.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  4  1  0  0  0  0
  2 17  2  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (154)
161

>  <Formula> (154)
C15H12N2O

>  <MolWeight> (154)
236.26858

>  <Cat> (154)
S1693

>  <Name> (154)
Carbamazepine

>  <Synonyms> (154)
NSC 169864

>  <Target> (154)
Autophagy,Sodium Channel

>  <Form> (154)
free base

>  <CAS> (154)
298-46-4

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

$$$$
DIVALPROEX (divalproex sodium).cdx
csChFnd80/12162516152D

 21 18  0  0  0  0  0  0  0  0999 V2000
    2.7976   14.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976   14.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   13.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   15.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   15.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   13.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   16.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976   13.2726    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5107    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.8951   15.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2663   14.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6663   14.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688   13.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688   15.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3639   15.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3639   13.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7639   15.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4639   16.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7639   13.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4615   11.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (155)
162

>  <Formula> (155)
C16H31NaO4

>  <MolWeight> (155)
310.40471

>  <Cat> (155)
S1703

>  <Name> (155)
Divalproex Sodium

>  <Synonyms> (155)
N/A

>  <Target> (155)
HDAC

>  <Form> (155)
Sodium Salt

>  <CAS> (155)
76584-70-8

>  <URL> (155)
http://selleckchem.com/products/Divalproex-sodium.html

$$$$
DCC-2036.cdx
csChFnd80/12162516152D

 41 45  0  0  0  0  0  0  0  0999 V2000
    8.3036    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3036    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    2.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    4.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367    2.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3574    2.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5698    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5698    4.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3574    4.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9863    2.7704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1945    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    0.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    2.0728    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    4.8679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789    4.8679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    2.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    4.7398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    3.6994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    0.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017    6.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    7.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    8.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    8.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    7.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702    6.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    9.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003   10.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688   11.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284   10.2127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
  2 18  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 23  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 35  1  0  0  0  0
M  END
>  <Mol_ID> (156)
163

>  <Formula> (156)
C30H28FN7O3

>  <MolWeight> (156)
553.5868232

>  <Cat> (156)
S2634

>  <Name> (156)
Rebastinib (DCC-2036)

>  <Synonyms> (156)
N/A

>  <Target> (156)
Bcr-Abl

>  <Form> (156)
free base

>  <CAS> (156)
1020172-07-9

>  <URL> (156)
http://selleckchem.com/products/dcc-2036.html

$$$$
INDOCIN (indomethacin).cdx
csChFnd80/12162516152D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3957    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9686    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9021    2.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3997    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    6.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9686    6.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9054    5.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2748    6.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7074    7.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7706    8.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4012    8.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704    7.5727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0720    7.6982    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 17 24  2  0  0  0  0
 21 25  1  0  0  0  0
M  END
>  <Mol_ID> (157)
164

>  <Formula> (157)
C19H16ClNO4

>  <MolWeight> (157)
357.78764

>  <Cat> (157)
S1723

>  <Name> (157)
Indomethacin (NSC-77541)

>  <Synonyms> (157)
Indometacin,NSC-77541

>  <Target> (157)
COX

>  <Form> (157)
free base

>  <CAS> (157)
53-86-1

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

$$$$
MEDROL (methylprednisolone).cdx
csChFnd80/12162516152D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3876    6.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    2.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
  7 27  1  6  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
 17 30  1  6  0  0  0
M  END
>  <Mol_ID> (158)
165

>  <Formula> (158)
C22H30O5

>  <MolWeight> (158)
374.4706

>  <Cat> (158)
S1733

>  <Name> (158)
Methylprednisolone (NSC-19987)

>  <Synonyms> (158)
NSC-19987,U 7532

>  <Target> (158)
ACE,Apoptosis related,Autophagy,Glucocorticoid Receptor,Immunology & Inflammation related,Interleukins

>  <Form> (158)
free base

>  <CAS> (158)
83-43-2

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

$$$$
MELOXICAM (meloxicam).cdx
csChFnd80/12162516152D

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.2279    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    5.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    5.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    3.4406    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  3 14  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (159)
166

>  <Formula> (159)
C14H13N3O4S2

>  <MolWeight> (159)
351.40072

>  <Cat> (159)
S1734

>  <Name> (159)
Meloxicam

>  <Synonyms> (159)
N/A

>  <Target> (159)
COX

>  <Form> (159)
free base

>  <CAS> (159)
71125-38-7

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

$$$$
MICARDIS (telmisartan).cdx
csChFnd80/12162516152D

 39 44  0  0  0  0  0  0  0  0999 V2000
    2.4165   11.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   10.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   11.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   12.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.3025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975    1.8769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0993    3.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0113    4.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4063    3.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6253    5.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5373    5.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2303    5.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435    1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7555    7.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0029    7.9630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7839    9.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4012    9.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7656    8.3174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6650   10.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1633   11.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805   11.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994   10.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2460    7.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 29  2  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 30 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
>  <Mol_ID> (160)
167

>  <Formula> (160)
C33H30N4O2

>  <MolWeight> (160)
514.6169

>  <Cat> (160)
S1738

>  <Name> (160)
Telmisartan

>  <Synonyms> (160)
BIBR 277

>  <Target> (160)
Angiotensin Receptor

>  <Form> (160)
free base

>  <CAS> (160)
144701-48-4

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

$$$$
NIMOTOP (nimodipine).cdx
csChFnd80/12162516152D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    5.6073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4955    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    5.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 11 13  1  0  0  0  0
  5 16  1  0  0  0  0
  1 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  2  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 25 30  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (161)
168

>  <Formula> (161)
C21H26N2O7

>  <MolWeight> (161)
418.44034

>  <Cat> (161)
S1747

>  <Name> (161)
Nimodipine

>  <Synonyms> (161)
BAY E 9736

>  <Target> (161)
Autophagy,Calcium Channel

>  <Form> (161)
free base

>  <CAS> (161)
66085-59-4

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

$$$$
Pitavastatin calcium.cdx
csChFnd80/12162516152D

 63 68  0  0  0  0  0  0  0  0999 V2000
   12.5069    5.8382    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.1925   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    9.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    9.4078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363    8.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151    7.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150    8.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   13.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   14.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   15.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   16.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   15.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   14.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   17.8076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   12.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150   12.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2938   11.1190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3939   10.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725   10.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724   11.9483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0935   13.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934   14.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5146   15.6518    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3721   14.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511   11.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   -2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   -2.0719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   -2.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151   -3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150   -2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    2.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    2.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    4.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    4.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    4.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    2.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    6.3279    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363    1.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150    0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2938   -0.3608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3939   -1.4332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724    0.4686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0935    1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934    2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5146    4.1721    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3721    2.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511    0.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 12  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  2  3  0  0  0
 24 23  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 27 32  1  6  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 43  1  0  0  0  0
 42 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 46  1  0  0  0  0
 49 52  1  0  0  0  0
 41 53  1  0  0  0  0
 53 54  2  3  0  0  0
 55 54  1  0  0  0  0
 55 56  1  6  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
 58 63  1  6  0  0  0
M  CFW  24 B_NG_STER 3
M  CFW  58 B_NG_STER 3
M  END
>  <Mol_ID> (162)
169

>  <Formula> (162)
C50H46CaF2N2O8

>  <MolWeight> (162)
880.9836464

>  <Cat> (162)
S1759

>  <Name> (162)
Pitavastatin (NK-104) calcium

>  <Synonyms> (162)
NK-104, P-872441, itavastatin, nisvastatin

>  <Target> (162)
Apoptosis related,Autophagy,COVID-19,HMG-CoA Reductase,Mitophagy

>  <Form> (162)
Calcium salt

>  <CAS> (162)
147526-32-7

>  <URL> (162)
http://selleckchem.com/products/Pitavastatin-calcium(Livalo).html

$$$$
PYRAZINAMIDE (pyrazinamide).cdx
csChFnd80/12162516152D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (163)
170

>  <Formula> (163)
C5H5N3O

>  <MolWeight> (163)
123.1127

>  <Cat> (163)
S1762

>  <Name> (163)
Pyrazinamide

>  <Synonyms> (163)
Pyrazinoic Acid Amide

>  <Target> (163)
Bacterial

>  <Form> (163)
free base

>  <CAS> (163)
98-96-4

>  <URL> (163)
http://selleckchem.com/products/Pyrazinamide(Pyrazinoic-acid-amide).html

$$$$
SULFADIAZINE (sulfadiazine).cdx
csChFnd80/12162516152D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (164)
171

>  <Formula> (164)
C10H10N4O2S

>  <MolWeight> (164)
250.277

>  <Cat> (164)
S1770

>  <Name> (164)
Sulfadiazine

>  <Synonyms> (164)
N/A

>  <Target> (164)
Antibiotics

>  <Form> (164)
free base

>  <CAS> (164)
68-35-9

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

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/12162516152D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (165)
172

>  <Formula> (165)
C5H5N5S

>  <MolWeight> (165)
167.1917

>  <Cat> (165)
S1774

>  <Name> (165)
Thioguanine (NSC 752)

>  <Synonyms> (165)
NSC 752,6-Thioguanine, 2-Amino-6-purinethiol

>  <Target> (165)
DNA Methyltransferase

>  <Form> (165)
free base

>  <CAS> (165)
154-42-7

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

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/12162516152D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.7390    7.6619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3867    7.2996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3134    5.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    5.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5015    6.4878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2390    8.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947    6.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    8.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815    4.0522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539    1.7099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962    2.3376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440    3.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  5  7  1  1  0  0  0
  2  8  1  6  0  0  0
  4  9  1  6  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (166)
173

>  <Formula> (166)
C8H12N4O5

>  <MolWeight> (166)
244.20468

>  <Cat> (166)
S1782

>  <Name> (166)
Azacitidine (5-Azacytidine)

>  <Synonyms> (166)
5-AzaC,Ladakamycin, AZA,5-Aza, CC-486,NSC 102816,5-Azacytidine

>  <Target> (166)
Autophagy,DNA Methyltransferase,Nucleoside Analog/Antimetabolite

>  <Form> (166)
free base

>  <CAS> (166)
320-67-2

>  <URL> (166)
http://selleckchem.com/products/Azacitidine(Vidaza).html

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/12162516152D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
  9 20  1  1  0  0  0
 10 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 25 29  2  0  0  0  0
 27 30  1  1  0  0  0
 23 31  1  1  0  0  0
  5 32  1  1  0  0  0
M  END
>  <Mol_ID> (167)
174

>  <Formula> (167)
C25H38O5

>  <MolWeight> (167)
418.56622

>  <Cat> (167)
S1792

>  <Name> (167)
Simvastatin (MK 733)

>  <Synonyms> (167)
MK-0733, MK 733

>  <Target> (167)
Apoptosis related,Autophagy,Ferroptosis,HMG-CoA Reductase,Mitophagy

>  <Form> (167)
free base

>  <CAS> (167)
79902-63-9

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

$$$$
FENOFIBRATE (MICRONIZED) (fenofibrate).cdx
csChFnd80/12162516152D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1909    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5909    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (168)
175

>  <Formula> (168)
C20H21ClO4

>  <MolWeight> (168)
360.83134

>  <Cat> (168)
S1794

>  <Name> (168)
Fenofibrate (NSC-281319)

>  <Synonyms> (168)
NSC-281319

>  <Target> (168)
Autophagy,P450 (e.g. CYP17),PPAR

>  <Form> (168)
free base

>  <CAS> (168)
49562-28-9

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

$$$$
ADALAT (nifedipine).cdx
csChFnd80/12162516152D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.6247    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4019    5.2575    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.3884    4.2710    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7629    6.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (169)
176

>  <Formula> (169)
C17H18N2O6

>  <MolWeight> (169)
346.33462

>  <Cat> (169)
S1808

>  <Name> (169)
Nifedipine (BAY-a-1040)

>  <Synonyms> (169)
BAY-a-1040

>  <Target> (169)
Calcium Channel

>  <Form> (169)
free base

>  <CAS> (169)
21829-25-4

>  <URL> (169)
http://selleckchem.com/products/Nifedipine(Adalat).html

$$$$
CEENU (lomustine).cdx
csChFnd80/12162516152D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (170)
177

>  <Formula> (170)
C9H16ClN3O2

>  <MolWeight> (170)
233.69524

>  <Cat> (170)
S1840

>  <Name> (170)
Lomustine

>  <Synonyms> (170)
NSC79037, Gleostine, CeeNU, CCNU

>  <Target> (170)
DNA/RNA Synthesis

>  <Form> (170)
free base

>  <CAS> (170)
13010-47-4

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

$$$$
clemastine fumarate.cdx
csChFnd80/12162516152D

 32 33  0  0  0  0  0  0  0  0999 V2000
    8.2569    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2569    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    6.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    6.4325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8404    4.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9368    4.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0386    2.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    5.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547    6.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672    7.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7754    6.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836    7.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918    6.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    7.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672    8.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918    5.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
  8 17  1  1  0  0  0
  8 18  1  6  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 13 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  2  0  0  0  0
 29 32  2  0  0  0  0
M  END
>  <Mol_ID> (171)
178

>  <Formula> (171)
C25H30ClNO5

>  <MolWeight> (171)
459.9624

>  <Cat> (171)
S1847

>  <Name> (171)
Clemastine (HS-592) fumarate

>  <Synonyms> (171)
HS-592 fumarate, Meclastine fumarate

>  <Target> (171)
Autophagy,Histamine Receptor,mTOR

>  <Form> (171)
Fumarate

>  <CAS> (171)
14976-57-9

>  <URL> (171)
http://selleckchem.com/products/Clemastine-Fumarate.html

$$$$
LANIAZID (isoniazid).cdx
csChFnd80/12162516152D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (172)
179

>  <Formula> (172)
C6H7N3O

>  <MolWeight> (172)
137.13928

>  <Cat> (172)
S1937

>  <Name> (172)
Isoniazid

>  <Synonyms> (172)
N/A

>  <Target> (172)
Fatty Acid Synthase

>  <Form> (172)
free base

>  <CAS> (172)
54-85-3

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

$$$$
Metformin hydrochloride.cdx
csChFnd80/12162516152D

 10  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8140    1.9976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  2  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (173)
180

>  <Formula> (173)
C4H12ClN5

>  <MolWeight> (173)
165.62458

>  <Cat> (173)
S1950

>  <Name> (173)
Metformin HCl

>  <Synonyms> (173)
1,1-Dimethylbiguanide HCl

>  <Target> (173)
Autophagy,Carbohydrate Metabolism,JNK,Mitophagy,p38 MAPK

>  <Form> (173)
Hydrochloride

>  <CAS> (173)
1115-70-4

>  <URL> (173)
http://selleckchem.com/products/Metformin-hydrochloride(Glucophage).html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/12162516152D

 41 42  0  0  0  0  0  0  0  0999 V2000
    6.0368    8.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302    7.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3872    7.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7508    9.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574   10.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004    9.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031    9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4453    8.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307    7.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4353    7.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737    6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0101    5.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    4.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    4.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7241    6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    8.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    9.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    8.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    9.6283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   10.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4654   10.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   11.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1861   12.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927   13.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8356   13.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720   11.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9402    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 38  1  0  0  0  0
 33 41  1  0  0  0  0
 32 33  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (174)
181

>  <Formula> (174)
C32H37NO8

>  <MolWeight> (174)
563.63808

>  <Cat> (174)
S1972

>  <Name> (174)
Tamoxifen (ICI 46474) Citrate

>  <Synonyms> (174)
Istubal,ICI 46474 Citrate

>  <Target> (174)
Apoptosis related,Autophagy,Estrogen/progestogen Receptor,HSP (HSP90)

>  <Form> (174)
Citrate

>  <CAS> (174)
54965-24-1

>  <URL> (174)
http://selleckchem.com/products/Tamoxifen-Citrate(Nolvadex).html

$$$$
Sulindac.cdx
csChFnd80/12162516152D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.1539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2539    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5539    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (175)
182

>  <Formula> (175)
C20H17FO3S

>  <MolWeight> (175)
356.4105832

>  <Cat> (175)
S2007

>  <Name> (175)
Sulindac

>  <Synonyms> (175)
MK-231

>  <Target> (175)
COX

>  <Form> (175)
free base

>  <CAS> (175)
38194-50-2

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

$$$$
Silibinin.cdx
csChFnd80/12162516152D

 35 39  0  0  0  0  0  0  0  0999 V2000
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 13  8  1  1  0  0  0
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M  END
>  <Mol_ID> (176)
183

>  <Formula> (176)
C25H22O10

>  <MolWeight> (176)
482.43618

>  <Cat> (176)
S2357

>  <Name> (176)
Silibinin (NSC 651520)

>  <Synonyms> (176)
Silybin, Silibinin A, Silymarin I, Flavobin

>  <Target> (176)
Others

>  <Form> (176)
free base

>  <CAS> (176)
22888-70-6

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

$$$$

csChFnd80/12162516152D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (177)
184

>  <Formula> (177)
C30H48O3

>  <MolWeight> (177)
456.70032

>  <Cat> (177)
S2370

>  <Name> (177)
Ursolic Acid

>  <Synonyms> (177)
NSC 167406, NSC-4060, Prunol, Urson, Malol

>  <Target> (177)
Others

>  <Form> (177)
free base

>  <CAS> (177)
77-52-1

>  <URL> (177)
http://selleckchem.com/products/Ursolic-acid(Malol).html

$$$$
Biochanin A.cdx
csChFnd80/12162516152D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 18 13  1  0  0  0  0
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 19 20  1  0  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (178)
185

>  <Formula> (178)
C16H12O5

>  <MolWeight> (178)
284.26348

>  <Cat> (178)
S2377

>  <Name> (178)
Biochanin A

>  <Synonyms> (178)
4-Methylgenistein

>  <Target> (178)
FAAH

>  <Form> (178)
free base

>  <CAS> (178)
491-80-5

>  <URL> (178)
http://selleckchem.com/products/Biochanin-A(4-Methylgenistein).html

$$$$
Noradrenaline bitartrate.cdx
csChFnd80/12162516152D

 26 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (179)
186

>  <Formula> (179)
C12H19NO10

>  <MolWeight> (179)
337.27996

>  <Cat> (179)
S2615

>  <Name> (179)
Noradrenaline bitartrate monohydrate

>  <Synonyms> (179)
Levophed

>  <Target> (179)
Adrenergic Receptor

>  <Form> (179)
bitartrate monohydrate

>  <CAS> (179)
108341-18-0

>  <URL> (179)
http://selleckchem.com/products/noradrenaline-bitartrate-monohydrate-levophed.html

$$$$
PHA-848125.cdx
csChFnd80/12162516152D

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    8.6380   11.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7409   13.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301    9.7815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (180)
187

>  <Formula> (180)
C25H32N8O

>  <MolWeight> (180)
460.57458

>  <Cat> (180)
S2751

>  <Name> (180)
Milciclib (PHA-848125)

>  <Synonyms> (180)
N/A

>  <Target> (180)
Autophagy,CDK

>  <Form> (180)
free base

>  <CAS> (180)
802539-81-7

>  <URL> (180)
http://selleckchem.com/products/pha-848125.html

$$$$
Lapatinib freebase.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (181)
189

>  <Formula> (181)
C29H26ClFN4O4S

>  <MolWeight> (181)
581.0575432

>  <Cat> (181)
S2111

>  <Name> (181)
Lapatinib (GW-572016)

>  <Synonyms> (181)
GSK572016, GW2016

>  <Target> (181)
Autophagy,EGFR,Ferroptosis,HER2

>  <Form> (181)
free base

>  <CAS> (181)
231277-92-2

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

$$$$

csChFnd80/12162516152D

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M  END
>  <Mol_ID> (182)
190

>  <Formula> (182)
C32H29F3N6O6

>  <MolWeight> (182)
650.6044696

>  <Cat> (182)
S2749

>  <Name> (182)
BGT226 (NVP-BGT226) maleate

>  <Synonyms> (182)
N/A

>  <Target> (182)
mTOR,PI3K

>  <Form> (182)
maleate

>  <CAS> (182)
1245537-68-1

>  <URL> (182)
http://selleckchem.com/products/nvp-bgt226.html

$$$$
YM201636.cdx
csChFnd80/12162516152D

 35 40  0  0  0  0  0  0  0  0999 V2000
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    1.4000   12.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6000   12.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 16  1  0  0  0  0
  9 10  1  0  0  0  0
  5 35  1  0  0  0  0
M  END
>  <Mol_ID> (183)
191

>  <Formula> (183)
C25H21N7O3

>  <MolWeight> (183)
467.47934

>  <Cat> (183)
S1219

>  <Name> (183)
YM201636

>  <Synonyms> (183)
N/A

>  <Target> (183)
Autophagy,PI3K,PIKfyve

>  <Form> (183)
free base

>  <CAS> (183)
371942-69-7

>  <URL> (183)
http://selleckchem.com/products/ym201636.html

$$$$
Amiodarone hydrochloride.cdx
csChFnd80/12162516152D

 32 33  0  0  0  0  0  0  0  0999 V2000
    7.2746    5.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    3.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    5.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    6.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    3.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4162    3.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3563    4.7311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2796    5.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7073    2.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0388    1.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3298    0.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 30  1  0  0  0  0
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M  END
>  <Mol_ID> (184)
193

>  <Formula> (184)
C25H30ClI2NO3

>  <MolWeight> (184)
681.77254

>  <Cat> (184)
S1979

>  <Name> (184)
Amiodarone (NSC 85442) HCl

>  <Synonyms> (184)
Amiodar,Amiodarone hydrochloride,Nexterone

>  <Target> (184)
Autophagy,Potassium Channel

>  <Form> (184)
Hydrochloride

>  <CAS> (184)
19774-82-4

>  <URL> (184)
http://selleckchem.com/products/amiodarone-hcl.html

$$$$
BX-795.cdx
csChFnd80/12162516152D

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    2.2157    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7028    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1277    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
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 13 14  1  0  0  0  0
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 18 22  1  0  0  0  0
 19 25  1  0  0  0  0
 15 16  1  0  0  0  0
 11 15  1  0  0  0  0
  8  9  1  0  0  0  0
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 33 29  1  0  0  0  0
 28 34  2  0  0  0  0
M  END
>  <Mol_ID> (185)
194

>  <Formula> (185)
C23H26IN7O2S

>  <MolWeight> (185)
591.46771

>  <Cat> (185)
S1274

>  <Name> (185)
BX-795

>  <Synonyms> (185)
N/A

>  <Target> (185)
Autophagy,I¦ÊB/IKK,PDPK1,TBK1

>  <Form> (185)
free base

>  <CAS> (185)
702675-74-9

>  <URL> (185)
http://selleckchem.com/products/bx-795.html

$$$$
BX-912.cdx
csChFnd80/12162516152D

 30 33  0  0  0  0  0  0  0  0999 V2000
    2.2157    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9152    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9774    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2564    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 11 15  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (186)
195

>  <Formula> (186)
C20H23BrN8O

>  <MolWeight> (186)
471.35362

>  <Cat> (186)
S1275

>  <Name> (186)
BX-912

>  <Synonyms> (186)
N/A

>  <Target> (186)
PDK

>  <Form> (186)
free base

>  <CAS> (186)
702674-56-4

>  <URL> (186)
http://selleckchem.com/products/bx-912.html

$$$$
CEP-18770.cdx
csChFnd80/12162516152D

 30 31  0  0  0  0  0  0  0  0999 V2000
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   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 18 20  1  0  0  0  0
 12 14  1  0  0  0  0
 11 12  1  0  0  0  0
  8 11  1  6  0  0  0
  7 26  2  0  0  0  0
  9 27  1  6  0  0  0
  6  7  1  0  0  0  0
  1  6  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  2 28  1  0  0  0  0
M  END
>  <Mol_ID> (187)
196

>  <Formula> (187)
C21H28BN3O5

>  <MolWeight> (187)
413.27512

>  <Cat> (187)
S1157

>  <Name> (187)
Delanzomib (CEP-18770)

>  <Synonyms> (187)
N/A

>  <Target> (187)
Proteasome

>  <Form> (187)
free base

>  <CAS> (187)
847499-27-8

>  <URL> (187)
http://selleckchem.com/products/cep-18770.html

$$$$
PCI-34051.cdx
csChFnd80/12162516152D

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.2694    1.9618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0132    2.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3042    1.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2638    0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9324    1.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6357    1.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6761    2.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 20 21  1  0  0  0  0
 17 20  1  0  0  0  0
 13 14  1  0  0  0  0
  1 13  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <Mol_ID> (188)
197

>  <Formula> (188)
C17H16N2O3

>  <MolWeight> (188)
296.32054

>  <Cat> (188)
S2012

>  <Name> (188)
PCI-34051

>  <Synonyms> (188)
N/A

>  <Target> (188)
Apoptosis related,HDAC

>  <Form> (188)
free base

>  <CAS> (188)
950762-95-5

>  <URL> (188)
http://selleckchem.com/products/pci-34051.html

$$$$
CUDC-907.cdx
csChFnd80/12162516152D

 36 40  0  0  0  0  0  0  0  0999 V2000
    4.1879    2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    2.4696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    3.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    4.8945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    4.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    3.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.4738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6830    3.6821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    2.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7757    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5986    3.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1963    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3550    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3550    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1425   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9301    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9301    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
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 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 22  1  0  0  0  0
  8 36  1  0  0  0  0
M  END
>  <Mol_ID> (189)
198

>  <Formula> (189)
C23H24N8O4S

>  <MolWeight> (189)
508.55286

>  <Cat> (189)
S2759

>  <Name> (189)
Fimepinostat (CUDC-907)

>  <Synonyms> (189)
N/A

>  <Target> (189)
Apoptosis related,HDAC,PI3K

>  <Form> (189)
free base

>  <CAS> (189)
1339928-25-4

>  <URL> (189)
http://selleckchem.com/products/pi3k-hdac-inhibitor-i.html

$$$$
Nocodazole.cdx
csChFnd80/12162516152D

 21 23  0  0  0  0  0  0  0  0999 V2000
   10.5240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3116    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5240    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7365    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0992    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9528    3.4923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5834    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8834    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8202    1.5306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8834    4.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    4.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7834    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    4.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    1.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  2  0  0  0  0
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  5  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  7 10  2  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 14 16  1  0  0  0  0
 12 14  1  0  0  0  0
  2  5  1  0  0  0  0
  4 21  1  0  0  0  0
M  END
>  <Mol_ID> (190)
199

>  <Formula> (190)
C14H11N3O3S

>  <MolWeight> (190)
301.32044

>  <Cat> (190)
S2775

>  <Name> (190)
Nocodazole (R17934)

>  <Synonyms> (190)
Oncodazole, NSC238159

>  <Target> (190)
Apoptosis related,Autophagy,Bcr-Abl,CRISPR/Cas9,Microtubule Associated

>  <Form> (190)
free base

>  <CAS> (190)
31430-18-9

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

$$$$
M344.cdx
csChFnd80/12162516152D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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213261-59-7

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 30 59  1  0  0  0  0
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 25 60  1  0  0  0  0
  3 60  1  6  0  0  0
 57 61  1  0  0  0  0
 57 62  1  0  0  0  0
M  END
>  <Mol_ID> (194)
203

>  <Formula> (194)
C45H57NO14

>  <MolWeight> (194)
835.93238

>  <Cat> (194)
S3022

>  <Name> (194)
Cabazitaxel (XRP6258)

>  <Synonyms> (194)
RPR-116258A, TXD 258, Taxoid XRP6258

>  <Target> (194)
Autophagy,Microtubule Associated

>  <Form> (194)
free base

>  <CAS> (194)
183133-96-2

>  <URL> (194)
http://selleckchem.com/products/cabazitaxel-jevtana.html

$$$$
Lamotrigine.cdx
csChFnd80/12162516152D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  6  9  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
>  <Mol_ID> (195)
204

>  <Formula> (195)
C9H7Cl2N5

>  <MolWeight> (195)
256.09138

>  <Cat> (195)
S3024

>  <Name> (195)
Lamotrigine

>  <Synonyms> (195)
BW-430C,LTG

>  <Target> (195)
5-HT Receptor,Sodium Channel

>  <Form> (195)
free base

>  <CAS> (195)
84057-84-1

>  <URL> (195)
http://selleckchem.com/products/lamotrigine.html

$$$$
PMSF.cdx
csChFnd80/12162516152D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  7  8  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (196)
205

>  <Formula> (196)
C7H7FO2S

>  <MolWeight> (196)
174.1926832

>  <Cat> (196)
S3025

>  <Name> (196)
PMSF

>  <Synonyms> (196)
Phenylmethylsulfonyl Fluoride, Benzylsulfonyl fluoride

>  <Target> (196)
Cysteine Protease,Serine Protease

>  <Form> (196)
free base

>  <CAS> (196)
329-98-6

>  <URL> (196)
http://selleckchem.com/products/pmsf-phenylmethylsulfonyl-fluoride.html

$$$$
Piceatannol.cdx
csChFnd80/12162516152D

 18 19  0  0  0  0  0  0  0  0999 V2000
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 10 11  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (197)
206

>  <Formula> (197)
C14H12O4

>  <MolWeight> (197)
244.24268

>  <Cat> (197)
S3026

>  <Name> (197)
Piceatannol

>  <Synonyms> (197)
N/A

>  <Target> (197)
Arginase,Syk

>  <Form> (197)
free base

>  <CAS> (197)
10083-24-6

>  <URL> (197)
http://selleckchem.com/products/piceatannol.html

$$$$
Lonafarnib.cdx
csChFnd80/12162516152D

 36 40  0  0  0  0  0  0  0  0999 V2000
    0.0934    6.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339    3.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068    5.1399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5848    6.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437    6.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5036    5.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6034    7.3995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2809    8.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398    9.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212    8.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329    2.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146    1.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7972    1.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982    2.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6808    3.0542    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9136    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6173   10.5260    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  0  0  0  0
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 16  4  1  0  0  0  0
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  8 20  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 27  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
  5  8  1  6  0  0  0
M  END
>  <Mol_ID> (198)
207

>  <Formula> (198)
C27H31Br2ClN4O2

>  <MolWeight> (198)
638.82164

>  <Cat> (198)
S2797

>  <Name> (198)
Lonafarnib (SCH66336)

>  <Synonyms> (198)
SCH66336

>  <Target> (198)
Ras,Transferase

>  <Form> (198)
free base

>  <CAS> (198)
193275-84-2

>  <URL> (198)
http://selleckchem.com/products/lonafarnib-sch66336.html

$$$$
Sirtinol.cdx
csChFnd80/12162516152D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 18  1  0  0  0  0
M  END
>  <Mol_ID> (199)
209

>  <Formula> (199)
C26H22N2O2

>  <MolWeight> (199)
394.46508

>  <Cat> (199)
S2804

>  <Name> (199)
Sirtinol

>  <Synonyms> (199)
N/A

>  <Target> (199)
Sirtuin

>  <Form> (199)
free base

>  <CAS> (199)
410536-97-9

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

$$$$
VISUDYNE (verteporfin).cdx
csChFnd80/12162516152D

 53 58  0  0  0  0  0  0  0  0999 V2000
    4.6306   11.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (200)
210

>  <Formula> (200)
C41H42N4O8

>  <MolWeight> (200)
718.79418

>  <Cat> (200)
S1786

>  <Name> (200)
Verteporfin (CL 318952)

>  <Synonyms> (200)
CL 318952, Visudyne

>  <Target> (200)
Apoptosis related,Autophagy,TEAD,VDA,YAP

>  <Form> (200)
free base

>  <CAS> (200)
129497-78-5

>  <URL> (200)
http://selleckchem.com/products/Verteporfin(Visudyne).html

$$$$
GDC-0068.cdx
csChFnd80/12162516152D

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>  <Mol_ID> (201)
211

>  <Formula> (201)
C24H32ClN5O2

>  <MolWeight> (201)
457.99618

>  <Cat> (201)
S2808

>  <Name> (201)
Ipatasertib (GDC-0068)

>  <Synonyms> (201)
RG7440

>  <Target> (201)
Akt

>  <Form> (201)
free base

>  <CAS> (201)
1001264-89-6

>  <URL> (201)
http://selleckchem.com/products/gdc-0068.html

$$$$
GSK2118436.cdx
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>  <Mol_ID> (202)
212

>  <Formula> (202)
C23H20F3N5O2S2

>  <MolWeight> (202)
519.5624096

>  <Cat> (202)
S2807

>  <Name> (202)
Dabrafenib (GSK2118436)

>  <Synonyms> (202)
GSK2118436A

>  <Target> (202)
Raf

>  <Form> (202)
free base

>  <CAS> (202)
1195765-45-7

>  <URL> (202)
http://selleckchem.com/products/dabrafenib-gsk2118436.html

$$$$
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    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  2  0  0  0  0
  2 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 18 22  1  0  0  0  0
  1 16  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 30 32  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
>  <Mol_ID> (203)
213

>  <Formula> (203)
C24H15F3N4O

>  <MolWeight> (203)
432.3973096

>  <Cat> (203)
S2817

>  <Name> (203)
Torin 2

>  <Synonyms> (203)
N/A

>  <Target> (203)
Apoptosis related,ATM/ATR,Autophagy,DNA-PK,mTOR

>  <Form> (203)
free base

>  <CAS> (203)
1223001-51-1

>  <URL> (203)
http://selleckchem.com/products/torin-2.html

$$$$
BYL-719.cdx
csChFnd80/12162516152D

 30 32  0  0  0  0  0  0  0  0999 V2000
   12.4888    4.2986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4156    5.6967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7226    6.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6036    5.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8411    3.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4008    3.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6198    2.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1219    3.9870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2414    6.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3878    7.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9625    5.8898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6578    3.5967    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9892    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9892    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6578    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8349    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    6.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.7651    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.3403    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8527    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2251    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  6  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2  9  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 17 23  1  0  0  0  0
 16 19  1  0  0  0  0
 15 30  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
>  <Mol_ID> (204)
214

>  <Formula> (204)
C19H22F3N5O2S

>  <MolWeight> (204)
441.4704896

>  <Cat> (204)
S2814

>  <Name> (204)
Alpelisib (BYL719)

>  <Synonyms> (204)
N/A

>  <Target> (204)
PI3K

>  <Form> (204)
free base

>  <CAS> (204)
1217486-61-7

>  <URL> (204)
http://selleckchem.com/products/byl719.html

$$$$
CI994.cdx
csChFnd80/12162516152D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.4879    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6830    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7757    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4757    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8757    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8757    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4757    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7781    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (205)
216

>  <Formula> (205)
C15H15N3O2

>  <MolWeight> (205)
269.2985

>  <Cat> (205)
S2818

>  <Name> (205)
Tacedinaline (CI994)

>  <Synonyms> (205)
PD-123654, GOE-5549, Acetyldinaline

>  <Target> (205)
HDAC

>  <Form> (205)
free base

>  <CAS> (205)
112522-64-2

>  <URL> (205)
http://selleckchem.com/products/ci994-tacedinaline.html

$$$$
Pravastatin sodium.cdx
csChFnd80/12162516152D

 32 32  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.2024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3158    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.9024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.7364    6.3024    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.6969    3.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  1  0  0  0
  5 12  1  1  0  0  0
  9 13  1  1  0  0  0
 10 14  1  1  0  0  0
  6 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 31  1  6  0  0  0
 25 32  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (206)
217

>  <Formula> (206)
C23H35NaO7

>  <MolWeight> (206)
446.50957

>  <Cat> (206)
S3036

>  <Name> (206)
Pravastatin sodium

>  <Synonyms> (206)
CS-514 Sodium

>  <Target> (206)
HMG-CoA Reductase

>  <Form> (206)
sodium

>  <CAS> (206)
81131-70-6

>  <URL> (206)
http://selleckchem.com/products/pravastatin-pravachol.html

$$$$
Daunomycin HCL.cdx
csChFnd80/12162516152D

 40 43  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.9292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    9.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3371    3.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9895    3.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3237    2.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.0219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    8.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    9.0219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.4219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077   11.1219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953   10.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.7219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   12.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   11.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    8.3243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 10 21  2  0  0  0  0
  7 22  2  0  0  0  0
 14 23  1  0  0  0  0
 11 24  1  0  0  0  0
 18 25  1  1  0  0  0
 16 26  1  1  0  0  0
 16 27  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 30 36  1  1  0  0  0
 34 37  1  1  0  0  0
 33 38  1  1  0  0  0
 32 39  1  1  0  0  0
M  END
>  <Mol_ID> (207)
218

>  <Formula> (207)
C27H30ClNO10

>  <MolWeight> (207)
563.9808

>  <Cat> (207)
S3035

>  <Name> (207)
Daunorubicin (RP 13057) HCl

>  <Synonyms> (207)
Daunomycin HCl, Rubidomycin HCl

>  <Target> (207)
ADC Cytotoxin,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,COVID-19,DNA/RNA Synthesis,Topoisomerase

>  <Form> (207)
Hydrochloride

>  <CAS> (207)
23541-50-6

>  <URL> (207)
http://selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

$$$$
Quercetin.cdx
csChFnd80/12162516152D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (208)
219

>  <Formula> (208)
C15H10O7

>  <MolWeight> (208)
302.2357

>  <Cat> (208)
S2391

>  <Name> (208)
Quercetin (NSC 9221)

>  <Synonyms> (208)
Sophoretin, C.I. 75720

>  <Target> (208)
Apoptosis related,Autophagy,Mitophagy,PI3K,PKC,Sirtuin,Src

>  <Form> (208)
Free Base

>  <CAS> (208)
117-39-5

>  <URL> (208)
http://selleckchem.com/products/Quercetin(Sophoretin).html

$$$$
Salidroside.cdx
csChFnd80/12162516152D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538   11.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  3  8  1  1  0  0  0
  5  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  2 19  1  6  0  0  0
  4 20  1  6  0  0  0
  7 21  1  0  0  0  0
M  END
>  <Mol_ID> (209)
220

>  <Formula> (209)
C14H20O7

>  <MolWeight> (209)
300.3044

>  <Cat> (209)
S2396

>  <Name> (209)
Salidroside

>  <Synonyms> (209)
Rhodioloside

>  <Target> (209)
Mitophagy,mTOR,PREP

>  <Form> (209)
free base

>  <CAS> (209)
10338-51-9

>  <URL> (209)
http://selleckchem.com/products/Salidroside-Rhodioloside.html

$$$$
Atropine sulfate monohydrate.cdx
csChFnd80/12162516152D

 52 54  0  0  0  0  0  0  0  0999 V2000
   14.8667    8.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    8.5264    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.6667    8.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    9.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    7.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5599    3.8014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   13.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7404   13.7361    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0668   12.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713   14.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7520   12.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7565   14.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175   14.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356   12.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   11.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364   10.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0962   10.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7764   11.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1151   13.7751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3265   13.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265   11.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286   11.4272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7864   12.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7698   11.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7680   13.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1058   12.5772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4040   10.1331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3668   15.0904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1334   12.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    7.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7404    7.5393    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0668    6.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713    8.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7520    6.3804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7565    8.7059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175    8.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356    6.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    5.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364    4.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0962    4.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7764    5.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1151    7.5783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3265    7.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265    5.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    5.2304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7864    6.4156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7698    5.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7680    7.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1058    6.3804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4040    3.9363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3668    8.8937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1334    6.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 18  9  1  0  0  0  0
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 19 25  1  0  0  0  0
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 26 11  1  6  0  0  0
 22 27  1  1  0  0  0
 19 28  1  1  0  0  0
 23 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  2  0  0  0  0
 33 36  1  0  0  0  0
 32 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 32  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 42 46  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 42 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 49  1  0  0  0  0
 49 34  1  6  0  0  0
 45 50  1  1  0  0  0
 42 51  1  1  0  0  0
 46 52  1  0  0  0  0
M  END
>  <Mol_ID> (210)
221

>  <Formula> (210)
C34H50N2O11S

>  <MolWeight> (210)
694.8326

>  <Cat> (210)
S2130

>  <Name> (210)
Atropine sulfate monohydrate

>  <Synonyms> (210)
N/A

>  <Target> (210)
AChR,ADC Cytotoxin

>  <Form> (210)
Sulfate monohydrate

>  <CAS> (210)
5908-99-6

>  <URL> (210)
http://selleckchem.com/products/Atropine-sulfate-monohydrate.html

$$$$
AZD8330.cdx
csChFnd80/12162516152D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (211)
222

>  <Formula> (211)
C16H17FIN3O4

>  <MolWeight> (211)
461.2267532

>  <Cat> (211)
S2134

>  <Name> (211)
AZD8330

>  <Synonyms> (211)
ARRY704

>  <Target> (211)
MEK

>  <Form> (211)
free base

>  <CAS> (211)
869357-68-6

>  <URL> (211)
http://selleckchem.com/products/AZD8330(ARRY-424704).html

$$$$
Dexamethasone acetate.cdx
csChFnd80/12162516152D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
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 17 12  1  0  0  0  0
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 10 30  1  6  0  0  0
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 17 32  1  6  0  0  0
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M  END
>  <Mol_ID> (212)
223

>  <Formula> (212)
C24H31FO6

>  <MolWeight> (212)
434.4977432

>  <Cat> (212)
S3124

>  <Name> (212)
Dexamethasone Acetate

>  <Synonyms> (212)
NSC 39471,Dexamethasone 21-acetate

>  <Target> (212)
Complement System,COVID-19,IL Receptor

>  <Form> (212)
free base

>  <CAS> (212)
1177-87-3

>  <URL> (212)
http://selleckchem.com/products/dexamethasone-acetate.html

$$$$
KW2449.cdx
csChFnd80/12162516152D

 25 28  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
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 17 12  1  0  0  0  0
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M  END
>  <Mol_ID> (213)
224

>  <Formula> (213)
C20H20N4O

>  <MolWeight> (213)
332.399

>  <Cat> (213)
S2158

>  <Name> (213)
KW-2449

>  <Synonyms> (213)
N/A

>  <Target> (213)
Aurora Kinase,Bcr-Abl,FLT3

>  <Form> (213)
free base

>  <CAS> (213)
1000669-72-6

>  <URL> (213)
http://selleckchem.com/products/KW-2449.html

$$$$
raf265.cdx
csChFnd80/12162516152D

 37 41  0  0  0  0  0  0  0  0999 V2000
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 16 11  1  0  0  0  0
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M  END
>  <Mol_ID> (214)
225

>  <Formula> (214)
C24H16F6N6O

>  <MolWeight> (214)
518.4138592

>  <Cat> (214)
S2161

>  <Name> (214)
RAF265 (CHIR-265)

>  <Synonyms> (214)
N/A

>  <Target> (214)
Apoptosis related,Raf,VEGFR

>  <Form> (214)
free base

>  <CAS> (214)
927880-90-8

>  <URL> (214)
http://selleckchem.com/products/RAF265(CHIR-265).html

$$$$

csChFnd80/12162516152D

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M  END
>  <Mol_ID> (215)
226

>  <Formula> (215)
C24H30ClN3O5

>  <MolWeight> (215)
475.9651

>  <Cat> (215)
S2170

>  <Name> (215)
Givinostat (ITF2357)

>  <Synonyms> (215)
N/A

>  <Target> (215)
HDAC

>  <Form> (215)
Chloride

>  <CAS> (215)
732302-99-7

>  <URL> (215)
http://selleckchem.com/products/ITF2357(Givinostat).html

$$$$
Daphnetin.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (216)
227

>  <Formula> (216)
C9H6O4

>  <MolWeight> (216)
178.14154

>  <Cat> (216)
S2554

>  <Name> (216)
Daphnetin

>  <Synonyms> (216)
N/A

>  <Target> (216)
EGFR,PKA,PKC

>  <Form> (216)
free base

>  <CAS> (216)
486-35-1

>  <URL> (216)
http://selleckchem.com/products/Daphnetin.html

$$$$
LY2784544.cdx
csChFnd80/12162516152D

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  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  2  0  0  0  0
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 22 18  2  0  0  0  0
 21 23  1  0  0  0  0
  8 24  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 28 29  2  0  0  0  0
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 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (217)
228

>  <Formula> (217)
C23H25ClFN7O

>  <MolWeight> (217)
469.9423032

>  <Cat> (217)
S2179

>  <Name> (217)
Gandotinib (LY2784544)

>  <Synonyms> (217)
N/A

>  <Target> (217)
JAK

>  <Form> (217)
free base

>  <CAS> (217)
1229236-86-5

>  <URL> (217)
http://selleckchem.com/products/LY2784544.html

$$$$
MLN2238.cdx
csChFnd80/12162516152D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (218)
229

>  <Formula> (218)
C14H19BCl2N2O4

>  <MolWeight> (218)
361.02866

>  <Cat> (218)
S2180

>  <Name> (218)
Ixazomib (MLN2238)

>  <Synonyms> (218)
N/A

>  <Target> (218)
Autophagy,Proteasome

>  <Form> (218)
Free Base

>  <CAS> (218)
1072833-77-2

>  <URL> (218)
http://selleckchem.com/products/MLN-2238.html

$$$$
MLN9708.cdx
csChFnd80/12162516152D

 34 35  0  0  0  0  0  0  0  0999 V2000
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    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2167    5.6097    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5703    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9339    6.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9440    7.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  2  0  0  0  0
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 14 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 15  1  0  0  0  0
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 29 30  1  0  0  0  0
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 28 33  2  0  0  0  0
 28 34  1  0  0  0  0
M  END
>  <Mol_ID> (219)
230

>  <Formula> (219)
C20H23BCl2N2O9

>  <MolWeight> (219)
517.12162

>  <Cat> (219)
S2181

>  <Name> (219)
Ixazomib Citrate (MLN9708) Analogue

>  <Synonyms> (219)
N/A

>  <Target> (219)
Autophagy,Proteasome

>  <Form> (219)
free base

>  <CAS> (219)
1201902-80-8

>  <URL> (219)
http://selleckchem.com/products/MLN9708.html

$$$$
ivermectin.cdx
csChFnd80/12162516152D

 68 74  0  0  0  0  0  0  0  0999 V2000
   14.5754    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5754    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (220)
231

>  <Formula> (220)
C48H74O14

>  <MolWeight> (220)
875.09276

>  <Cat> (220)
S1351

>  <Name> (220)
Ivermectin (MK-933)

>  <Synonyms> (220)
MK-933

>  <Target> (220)
AChR,Autophagy,Chloride Channel,COVID-19,HIV,Mitophagy,P2 Receptor

>  <Form> (220)
Free Base

>  <CAS> (220)
70288-86-7

>  <URL> (220)
http://selleckchem.com/products/Ivermectin.html

$$$$
AVC (sulfanilamide).cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (221)
232

>  <Formula> (221)
C6H8N2O2S

>  <MolWeight> (221)
172.20492

>  <Cat> (221)
S1685

>  <Name> (221)
Sulfanilamide

>  <Synonyms> (221)
N/A

>  <Target> (221)
Bacterial

>  <Form> (221)
free base

>  <CAS> (221)
63-74-1

>  <URL> (221)
http://selleckchem.com/products/Sulfanilamide.html

$$$$
SGI 1776 free base.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (222)
233

>  <Formula> (222)
C20H22F3N5O

>  <MolWeight> (222)
405.4167896

>  <Cat> (222)
S2198

>  <Name> (222)
SGI-1776 free base

>  <Synonyms> (222)
N/A

>  <Target> (222)
Apoptosis related,Autophagy,FLT3,Haspin Kinase,Pim

>  <Form> (222)
free base

>  <CAS> (222)
1025065-69-3

>  <URL> (222)
http://selleckchem.com/products/SGI-1776.html

$$$$
DAPT.cdx
csChFnd80/12162516152D

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 18 19  2  0  0  0  0
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 15 24  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (223)
234

>  <Formula> (223)
C23H26F2N2O4

>  <MolWeight> (223)
432.4603464

>  <Cat> (223)
S2215

>  <Name> (223)
DAPT (GSI-IX)

>  <Synonyms> (223)
LY-374973

>  <Target> (223)
Apoptosis related,Autophagy,Beta Amyloid,Secretase

>  <Form> (223)
free base

>  <CAS> (223)
208255-80-5

>  <URL> (223)
http://selleckchem.com/products/DAPT-GSI-IX.html

$$$$
irinotecan.cdx
csChFnd80/12162516152D

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  2  3  1  0  0  0  0
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 25 20  1  0  0  0  0
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 30 24  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
 34 39  2  0  0  0  0
 36 40  2  0  0  0  0
 35 41  1  6  0  0  0
 35 42  1  1  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (224)
235

>  <Formula> (224)
C33H45ClN4O9

>  <MolWeight> (224)
677.1848

>  <Cat> (224)
S2217

>  <Name> (224)
Irinotecan (CPT-11) HCl Trihydrate

>  <Synonyms> (224)
CPT-11 HCl Trihydrate

>  <Target> (224)
Topoisomerase

>  <Form> (224)
HCl & trihydrat

>  <CAS> (224)
136572-09-3

>  <URL> (224)
http://selleckchem.com/products/Irinotecan-Hcl-Trihydrate-Campto.html

$$$$
PP442.cdx
csChFnd80/12162516152D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
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M  END
>  <Mol_ID> (225)
236

>  <Formula> (225)
C16H16N6O

>  <MolWeight> (225)
308.33784

>  <Cat> (225)
S2218

>  <Name> (225)
Torkinib (PP242)

>  <Synonyms> (225)
N/A

>  <Target> (225)
Apoptosis related,Autophagy,Mitophagy,mTOR

>  <Form> (225)
free base

>  <CAS> (225)
1092351-67-1

>  <URL> (225)
http://selleckchem.com/products/PP242.html

$$$$
SB 590885.cdx
csChFnd80/12162516152D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (226)
238

>  <Formula> (226)
C27H27N5O2

>  <MolWeight> (226)
453.53558

>  <Cat> (226)
S2220

>  <Name> (226)
SB590885

>  <Synonyms> (226)
N/A

>  <Target> (226)
Raf

>  <Form> (226)
free base

>  <CAS> (226)
405554-55-4

>  <URL> (226)
http://selleckchem.com/products/SB590885.html

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/12162516152D

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 12 11  1  6  0  0  0
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 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 14 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 22 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
>  <Mol_ID> (227)
239

>  <Formula> (227)
C22H18O11

>  <MolWeight> (227)
458.37172

>  <Cat> (227)
S2250

>  <Name> (227)
(-)-Epigallocatechin Gallate

>  <Synonyms> (227)
EGCG

>  <Target> (227)
DNA Methyltransferase,EGFR,Fatty Acid Synthase,HER2,Telomerase

>  <Form> (227)
free base

>  <CAS> (227)
989-51-5

>  <URL> (227)
http://selleckchem.com/products/(-)-Epigallocatechin-gallate.html

$$$$
(+)-Usniacin.cdx
csChFnd80/12162516152D

 25 27  0  0  0  0  0  0  0  0999 V2000
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  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  2 10  2  0  0  0  0
  6 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  5  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
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 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  5 25  1  6  0  0  0
M  END
>  <Mol_ID> (228)
240

>  <Formula> (228)
C18H16O7

>  <MolWeight> (228)
344.31544

>  <Cat> (228)
S2252

>  <Name> (228)
(+)-Usniacin

>  <Synonyms> (228)
D-Usnic Acid

>  <Target> (228)
Others

>  <Form> (228)
free base

>  <CAS> (228)
7562-61-0

>  <URL> (228)
http://selleckchem.com/products/Usniacin-D-Usnic-acid.html

$$$$
Andrographolide.cdx
csChFnd80/12162516152D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.0523    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  4  1  0  0  0  0
  1 11  1  6  0  0  0
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  2 13  1  6  0  0  0
 10 14  1  6  0  0  0
 13 15  1  0  0  0  0
  9 16  2  0  0  0  0
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 22 23  1  0  0  0  0
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  3 26  1  1  0  0  0
M  END
>  <Mol_ID> (229)
241

>  <Formula> (229)
C20H30O5

>  <MolWeight> (229)
350.4492

>  <Cat> (229)
S2261

>  <Name> (229)
Andrographolide

>  <Synonyms> (229)
N/A

>  <Target> (229)
NF-¦ÊB

>  <Form> (229)
free base

>  <CAS> (229)
5508-58-7

>  <URL> (229)
http://selleckchem.com/products/Andrographolide.html

$$$$
Apigenin.cdx
csChFnd80/12162516152D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  4  1  0  0  0  0
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M  END
>  <Mol_ID> (230)
242

>  <Formula> (230)
C15H10O5

>  <MolWeight> (230)
270.2369

>  <Cat> (230)
S2262

>  <Name> (230)
Apigenin (LY 080400)

>  <Synonyms> (230)
NSC 83244

>  <Target> (230)
P450 (e.g. CYP17)

>  <Form> (230)
free base

>  <CAS> (230)
520-36-5

>  <URL> (230)
http://selleckchem.com/products/Apigenin.html

$$$$
Asiatic acid.cdx
csChFnd80/12162516152D

 38 42  0  0  0  0  0  0  0  0999 V2000
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 10 25  1  6  0  0  0
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 18 33  1  1  0  0  0
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M  END
>  <Mol_ID> (231)
243

>  <Formula> (231)
C30H48O5

>  <MolWeight> (231)
488.69912

>  <Cat> (231)
S2266

>  <Name> (231)
Asiatic Acid

>  <Synonyms> (231)
Dammarolic acid, Asiantic acid

>  <Target> (231)
p38 MAPK

>  <Form> (231)
free base

>  <CAS> (231)
464-92-6

>  <URL> (231)
http://selleckchem.com/products/Asiatic-acid.html

$$$$
Baicalin.cdx
csChFnd80/12162516152D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8455    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6953    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 14 25  1  0  0  0  0
 18 26  2  0  0  0  0
  3 27  1  6  0  0  0
  1 28  1  6  0  0  0
  2 29  1  1  0  0  0
  6 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (232)
244

>  <Formula> (232)
C21H18O11

>  <MolWeight> (232)
446.36102

>  <Cat> (232)
S2269

>  <Name> (232)
Baicalin (NSC-661431)

>  <Synonyms> (232)
N/A

>  <Target> (232)
GABA Receptor,PREP

>  <Form> (232)
free base

>  <CAS> (232)
21967-41-9

>  <URL> (232)
http://selleckchem.com/products/Baicalin.html

$$$$

csChFnd80/12162516152D

 52 54  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.9962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4243    4.2962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8512    7.0993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6393    2.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0636    7.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495    2.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    6.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4185    6.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8433    6.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0558    7.4586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0558    8.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2640    6.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4227    9.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0516   11.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2157    3.4523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2157    2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4281    1.3523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6406    2.0523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6406    3.4523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4281    4.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8488    4.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4181    0.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8 13  1  0  0  0  0
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  3  9  1  0  0  0  0
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 21 27  1  0  0  0  0
  8 28  1  6  0  0  0
  7 29  1  6  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 34 36  1  1  0  0  0
 32 37  1  1  0  0  0
 35 38  1  6  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 41  1  0  0  0  0
 45 47  1  1  0  0  0
 43 48  1  1  0  0  0
 43 49  1  6  0  0  0
 44 50  1  6  0  0  0
 49 51  1  0  0  0  0
  5 52  1  1  0  0  0
 52 41  1  6  0  0  0
M  END
>  <Mol_ID> (233)
245

>  <Formula> (233)
C38H72N2O12

>  <MolWeight> (233)
748.98448

>  <Cat> (233)
s1835

>  <Name> (233)
Azithromycin (CP-62993)

>  <Synonyms> (233)
XZ-450,CP-62993

>  <Target> (233)
Antibiotics,Antibiotics for Mammalian Cell Culture,Autophagy,Bacterial,COVID-19

>  <Form> (233)
Free Base

>  <CAS> (233)
83905-01-5

>  <URL> (233)
http://selleckchem.com/products/azithromycin-zithromax.html

$$$$
Bengenin.cdx
csChFnd80/12162516152D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6331    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
  2 15  1  6  0  0  0
  5 16  1  6  0  0  0
  1 17  1  1  0  0  0
  3 18  1  1  0  0  0
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 17 20  1  0  0  0  0
  8 21  2  0  0  0  0
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M  END
>  <Mol_ID> (234)
246

>  <Formula> (234)
C14H16O9

>  <MolWeight> (234)
328.27144

>  <Cat> (234)
S2270

>  <Name> (234)
Bergenin

>  <Synonyms> (234)
Cuscutin

>  <Target> (234)
Others

>  <Form> (234)
free base

>  <CAS> (234)
477-90-7

>  <URL> (234)
http://selleckchem.com/products/Bergenin-(Cuscutin).html

$$$$
Berberine  Hydrochloride.cdx
csChFnd80/12162516152D

 26 29  0  0  0  0  0  0  0  0999 V2000
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6214    0.0802    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (235)
247

>  <Formula> (235)
C20H18ClNO4

>  <MolWeight> (235)
371.81422

>  <Cat> (235)
S2271

>  <Name> (235)
Berberine chloride (NSC 646666)

>  <Synonyms> (235)
Natural Yellow 18 chloride

>  <Target> (235)
Anti-infection,Apoptosis related,Autophagy,Bcl-2,Caspase,IAP,JNK,p38 MAPK,P450 (e.g. CYP17),PARP,ROS,Topoisomerase

>  <Form> (235)
chloride

>  <CAS> (235)
633-65-8

>  <URL> (235)
http://selleckchem.com/products/Berberine-Hydrochloride.html

$$$$
Bilobalide.cdx
csChFnd80/12162516152D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.2921    5.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    4.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    3.4147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9921    3.4147    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4247    4.7462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1595    2.0832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2921    1.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247    2.0832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1247    2.5918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2574    3.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8247    4.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    4.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    3.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    2.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    5.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5842    2.9836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4770    2.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6372    1.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9895    1.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4551    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6271    0.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1247    5.9586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624    0.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    0.8708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  4  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  6  0  0  0
  3 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  6  0  0  0
 13 15  2  0  0  0  0
  2 16  2  0  0  0  0
 10 17  2  0  0  0  0
  9 18  1  6  0  0  0
  8 19  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  5 23  1  1  0  0  0
  8 24  1  1  0  0  0
  6 25  1  1  0  0  0
M  END
>  <Mol_ID> (236)
248

>  <Formula> (236)
C15H18O8

>  <MolWeight> (236)
326.29862

>  <Cat> (236)
S2276

>  <Name> (236)
Bilobalide

>  <Synonyms> (236)
N/A

>  <Target> (236)
Others

>  <Form> (236)
free base

>  <CAS> (236)
33570-04-6

>  <URL> (236)
http://selleckchem.com/products/Bilobalide.html

$$$$
Cryptotanshinone.cdx
csChFnd80/12162516152D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.8451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    7.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  1  0  0  0
M  END
>  <Mol_ID> (237)
249

>  <Formula> (237)
C19H20O3

>  <MolWeight> (237)
296.3603

>  <Cat> (237)
S2285

>  <Name> (237)
Cryptotanshinone

>  <Synonyms> (237)
Tanshinone C

>  <Target> (237)
Apoptosis related,Autophagy,STAT

>  <Form> (237)
free base

>  <CAS> (237)
35825-57-1

>  <URL> (237)
http://selleckchem.com/products/Cryptotanshinone.html

$$$$
AMLODIPINE (amlodipine).cdx
csChFnd80/12162516152D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.9024    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3443    1.4406    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  2  0  0  0  0
 13 28  1  0  0  0  0
M  END
>  <Mol_ID> (238)
250

>  <Formula> (238)
C20H25ClN2O5

>  <MolWeight> (238)
408.8759

>  <Cat> (238)
S1905

>  <Name> (238)
Amlodipine

>  <Synonyms> (238)
UK-48340

>  <Target> (238)
Calcium Channel

>  <Form> (238)
free base

>  <CAS> (238)
88150-42-9

>  <URL> (238)
http://selleckchem.com/products/Amlodipine(Norvasc).html

$$$$
dihydroartemisinin.cdx
csChFnd80/12162516152D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8843    3.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8843    6.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    6.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    2.5052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    5.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  5  1  0  0  0  0
  6 15  1  1  0  0  0
  5 16  1  1  0  0  0
 12 17  1  1  0  0  0
  8 18  1  1  0  0  0
  3 19  1  1  0  0  0
  7 20  1  6  0  0  0
 10 21  1  6  0  0  0
  4 22  1  1  0  0  0
 12 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (239)
251

>  <Formula> (239)
C15H24O5

>  <MolWeight> (239)
284.34806

>  <Cat> (239)
S2290

>  <Name> (239)
Dihydroartemisinin (DHA)

>  <Synonyms> (239)
Dihydroqinghaosu, ¦Â-Dihydroartemisinin, Artenimol

>  <Target> (239)
Apoptosis related,Autophagy,NF-¦ÊB

>  <Form> (239)
free base

>  <CAS> (239)
71939-50-9

>  <URL> (239)
http://selleckchem.com/products/Dihydroartemisinin(DHA).html

$$$$
Emodin.cdx
csChFnd80/12162516152D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  5  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  6 17  2  0  0  0  0
  3 18  2  0  0  0  0
 14 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (240)
252

>  <Formula> (240)
C15H10O5

>  <MolWeight> (240)
270.2369

>  <Cat> (240)
S2295

>  <Name> (240)
Emodin

>  <Synonyms> (240)
N/A

>  <Target> (240)
Dehydrogenase

>  <Form> (240)
free base

>  <CAS> (240)
518-82-1

>  <URL> (240)
http://selleckchem.com/products/Emodin.html

$$$$
Rotundine.cdx
csChFnd80/12162516152D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
  9 27  1  6  0  0  0
M  END
>  <Mol_ID> (241)
253

>  <Formula> (241)
C21H25NO4

>  <MolWeight> (241)
355.4275

>  <Cat> (241)
S2437

>  <Name> (241)
Rotundine

>  <Synonyms> (241)
L-tetrahydropalmatine, L-THP

>  <Target> (241)
Dopamine Receptor

>  <Form> (241)
free base

>  <CAS> (241)
483-14-7

>  <URL> (241)
http://selleckchem.com/products/rotundine.html

$$$$
Tolbutamide.cdx
csChFnd80/12162516152D

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
  4 11  1  0  0  0  0
 12 13  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (242)
254

>  <Formula> (242)
C12H18N2O3S

>  <MolWeight> (242)
270.34792

>  <Cat> (242)
S2443

>  <Name> (242)
Tolbutamide?(HLS 831)

>  <Synonyms> (242)
HLS 831

>  <Target> (242)
Potassium Channel

>  <Form> (242)
free base

>  <CAS> (242)
64-77-7

>  <URL> (242)
http://selleckchem.com/products/tolbutamide.html

$$$$
Hesperetin.cdx
csChFnd80/12162516152D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 15 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (243)
255

>  <Formula> (243)
C16H14O6

>  <MolWeight> (243)
302.27876

>  <Cat> (243)
S2308

>  <Name> (243)
Hesperetin

>  <Synonyms> (243)
N/A

>  <Target> (243)
Histamine Receptor,TGF-beta/Smad

>  <Form> (243)
free base

>  <CAS> (243)
520-33-2

>  <URL> (243)
http://selleckchem.com/products/Hesperetin.html

$$$$
Hesperidin.cdx
csChFnd80/12162516152D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2704    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    9.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657   11.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   12.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   11.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   13.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   12.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   13.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  1  0  0  0  0
  2  9  1  6  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  5 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  1  0  0  0
  3 29  1  1  0  0  0
 15 30  1  1  0  0  0
 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 28  1  0  0  0  0
 16 36  1  6  0  0  0
 14 37  1  6  0  0  0
  4 38  1  6  0  0  0
 27 39  2  0  0  0  0
 34 40  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
>  <Mol_ID> (244)
256

>  <Formula> (244)
C28H34O15

>  <MolWeight> (244)
610.56056

>  <Cat> (244)
S2309

>  <Name> (244)
Hesperidin

>  <Synonyms> (244)
Cirantin

>  <Target> (244)
Others

>  <Form> (244)
free base

>  <CAS> (244)
520-26-3

>  <URL> (244)
http://selleckchem.com/products/Hesperidin.html

$$$$
Honokiol.cdx
csChFnd80/12162516152D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (245)
257

>  <Formula> (245)
C18H18O2

>  <MolWeight> (245)
266.33432

>  <Cat> (245)
S2310

>  <Name> (245)
Honokiol (NSC 293100)

>  <Synonyms> (245)
N/A

>  <Target> (245)
Akt,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,HCV,MEK

>  <Form> (245)
free base

>  <CAS> (245)
35354-74-6

>  <URL> (245)
http://selleckchem.com/products/Honokiol.html

$$$$
Icariin.cdx
csChFnd80/12162516152D

 48 52  0  0  0  0  0  0  0  0999 V2000
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    9.6953    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 31 20  1  0  0  0  0
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  3 33  1  1  0  0  0
 24 34  1  1  0  0  0
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 29 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Mol_ID> (246)
258

>  <Formula> (246)
C33H40O15

>  <MolWeight> (246)
676.6617

>  <Cat> (246)
S2312

>  <Name> (246)
Icariin

>  <Synonyms> (246)
N/A

>  <Target> (246)
PDE

>  <Form> (246)
free base

>  <CAS> (246)
489-32-7

>  <URL> (246)
http://selleckchem.com/products/Icariin.html

$$$$
Indole-3-carbinol.cdx
csChFnd80/12162516152D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5398    4.2218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (247)
259

>  <Formula> (247)
C9H9NO

>  <MolWeight> (247)
147.17386

>  <Cat> (247)
S2313

>  <Name> (247)
Indole-3-carbinol

>  <Synonyms> (247)
N/A

>  <Target> (247)
NF-¦ÊB

>  <Form> (247)
free base

>  <CAS> (247)
700-06-1

>  <URL> (247)
http://selleckchem.com/products/Indole-3-carbinol.html

$$$$
Kaempferol.cdx
csChFnd80/12162516152D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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  7 20  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (248)
260

>  <Formula> (248)
C15H10O6

>  <MolWeight> (248)
286.2363

>  <Cat> (248)
S2314

>  <Name> (248)
Kaempferol (NSC 407289)

>  <Synonyms> (248)
Robigenin

>  <Target> (248)
Estrogen/progestogen Receptor,Fatty Acid Synthase

>  <Form> (248)
free base

>  <CAS> (248)
520-18-3

>  <URL> (248)
http://selleckchem.com/products/Kaempferol.html

$$$$
Magnolol.cdx
csChFnd80/12162516152D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
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 12  7  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (249)
261

>  <Formula> (249)
C18H18O2

>  <MolWeight> (249)
266.33432

>  <Cat> (249)
S2321

>  <Name> (249)
Magnolol

>  <Synonyms> (249)
NSC 293099

>  <Target> (249)
Fungal,NF-¦ÊB

>  <Form> (249)
free base

>  <CAS> (249)
528-43-8

>  <URL> (249)
http://selleckchem.com/products/Magnolol(2,2-Bichavicol).html

$$$$
Myricetin.cdx
csChFnd80/12162516152D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (250)
262

>  <Formula> (250)
C15H10O8

>  <MolWeight> (250)
318.2351

>  <Cat> (250)
S2326

>  <Name> (250)
Myricetin

>  <Synonyms> (250)
Cannabiscetin

>  <Target> (250)
MEK

>  <Form> (250)
free base

>  <CAS> (250)
529-44-2

>  <URL> (250)
http://selleckchem.com/products/Myricetin(Cannabiscetin).html

$$$$
Nobiletin.cdx
csChFnd80/12162516152D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 18  2  0  0  0  0
 12 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (251)
263

>  <Formula> (251)
C21H22O8

>  <MolWeight> (251)
402.39458

>  <Cat> (251)
S2333

>  <Name> (251)
Nobiletin (NSC 76751)

>  <Synonyms> (251)
Hexamethoxyflavone

>  <Target> (251)
MMP

>  <Form> (251)
free base

>  <CAS> (251)
478-01-3

>  <URL> (251)
http://selleckchem.com/products/Nobiletin(Hexamethoxyflavone).html

$$$$
Oleanolic Acid.cdx
csChFnd80/12162516152D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4828    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 19 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  2 30  1  1  0  0  0
  5 31  1  1  0  0  0
  9 32  1  1  0  0  0
 18 33  1  1  0  0  0
  4 34  1  6  0  0  0
 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
M  END
>  <Mol_ID> (252)
264

>  <Formula> (252)
C30H48O3

>  <MolWeight> (252)
456.70032

>  <Cat> (252)
S2334

>  <Name> (252)
Oleanolic Acid

>  <Synonyms> (252)
Caryophyllin

>  <Target> (252)
Antiviral

>  <Form> (252)
free base

>  <CAS> (252)
508-02-1

>  <URL> (252)
http://selleckchem.com/products/Oleanolic-Acid(Caryophyllin).html

$$$$
Parthenolide.cdx
csChFnd80/12162516152D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.4240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  1  0  0  0
  5 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (253)
265

>  <Formula> (253)
C15H20O3

>  <MolWeight> (253)
248.3175

>  <Cat> (253)
S2341

>  <Name> (253)
(-)-Parthenolide

>  <Synonyms> (253)
N/A

>  <Target> (253)
HDAC,MDM2/MDMX,NF-¦ÊB,p53

>  <Form> (253)
free base

>  <CAS> (253)
20554-84-1

>  <URL> (253)
http://selleckchem.com/products/Parthenolide((-)-Parthenolide).html

$$$$
Quercetin dihydrate.cdx
csChFnd80/12162516152D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (254)
266

>  <Formula> (254)
C15H14O9

>  <MolWeight> (254)
338.26626

>  <Cat> (254)
S2347

>  <Name> (254)
Quercetin Dihydrate

>  <Synonyms> (254)
Sophoretin

>  <Target> (254)
PI3K,Sirtuin

>  <Form> (254)
Dihydrate

>  <CAS> (254)
6151-25-3

>  <URL> (254)
http://selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

$$$$
Rutin DAB10.cdx
csChFnd80/12162516152D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2620    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   13.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   11.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   15.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  1  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
  2 25  1  0  0  0  0
  1 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
  3 34  2  0  0  0  0
  7 35  1  0  0  0  0
  9 36  1  0  0  0  0
 11 25  1  1  0  0  0
 15 37  1  1  0  0  0
 22 38  1  1  0  0  0
 21 39  1  6  0  0  0
 23 40  1  6  0  0  0
 24 41  1  6  0  0  0
 14 42  1  6  0  0  0
 16 43  1  6  0  0  0
M  END
>  <Mol_ID> (255)
267

>  <Formula> (255)
C27H30O16

>  <MolWeight> (255)
610.5175

>  <Cat> (255)
S2350

>  <Name> (255)
Rutin

>  <Synonyms> (255)
Rutoside

>  <Target> (255)
ADC Cytotoxin,Immunology & Inflammation related

>  <Form> (255)
free base

>  <CAS> (255)
153-18-4

>  <URL> (255)
http://selleckchem.com/products/Rutin(Rutoside).html

$$$$
Dihydromyricetin.cdx
csChFnd80/12162516152D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  1  0  0  0
  9 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (256)
268

>  <Formula> (256)
C15H12O8

>  <MolWeight> (256)
320.25098

>  <Cat> (256)
S2399

>  <Name> (256)
Dihydromyricetin

>  <Synonyms> (256)
Ampeloptin

>  <Target> (256)
GABA Receptor,ROS

>  <Form> (256)
free base

>  <CAS> (256)
27200-12-0

>  <URL> (256)
http://selleckchem.com/products/Dihydromyricetin-Ampeloptin.html

$$$$
Sodium Danshensu.cdx
csChFnd80/12162516152D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0160    2.2244    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (257)
269

>  <Formula> (257)
C9H9NaO5

>  <MolWeight> (257)
220.15453

>  <Cat> (257)
S2401

>  <Name> (257)
Sodium Danshensu

>  <Synonyms> (257)
N/A

>  <Target> (257)
P450 (e.g. CYP17)

>  <Form> (257)
Sodium Salt

>  <CAS> (257)
67920-52-9

>  <URL> (257)
http://selleckchem.com/products/Sodium-Danshensu.html

$$$$
Isoliquiritigenin.cdx
csChFnd80/12162516152D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (258)
270

>  <Formula> (258)
C15H12O4

>  <MolWeight> (258)
256.25338

>  <Cat> (258)
S2404

>  <Name> (258)
Isoliquiritigenin

>  <Synonyms> (258)
N/A

>  <Target> (258)
Aldose Reductase

>  <Form> (258)
free base

>  <CAS> (258)
961-29-5

>  <URL> (258)
http://selleckchem.com/products/Isoliquiritigenin.html

$$$$
Sophocarpine.cdx
csChFnd80/12162516152D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 10  1  0  0  0  0
  3 18  2  0  0  0  0
  5 19  1  1  0  0  0
 10 20  1  6  0  0  0
  9 21  1  6  0  0  0
  8 22  1  6  0  0  0
M  END
>  <Mol_ID> (259)
271

>  <Formula> (259)
C15H22N2O

>  <MolWeight> (259)
246.34798

>  <Cat> (259)
S2405

>  <Name> (259)
Sophocarpine

>  <Synonyms> (259)
N/A

>  <Target> (259)
Potassium Channel

>  <Form> (259)
free base

>  <CAS> (259)
6483-15-4

>  <URL> (259)
http://selleckchem.com/products/Sophocarpine.html

$$$$
Chrysophanic acid.cdx
csChFnd80/12162516152D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  3 15  1  0  0  0  0
 10 16  2  0  0  0  0
  7 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (260)
272

>  <Formula> (260)
C15H10O4

>  <MolWeight> (260)
254.2375

>  <Cat> (260)
S2406

>  <Name> (260)
Chrysophanic Acid

>  <Synonyms> (260)
Chrysophanol

>  <Target> (260)
EGFR,mTOR

>  <Form> (260)
free base

>  <CAS> (260)
481-74-3

>  <URL> (260)
http://selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

$$$$
Bupivacaine hydrochloride.cdx
csChFnd80/12162516152D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.4455    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (261)
273

>  <Formula> (261)
C18H29ClN2O

>  <MolWeight> (261)
324.88866

>  <Cat> (261)
S2454

>  <Name> (261)
Bupivacaine HCl

>  <Synonyms> (261)
N/A

>  <Target> (261)
Sodium Channel

>  <Form> (261)
Hydrochloride

>  <CAS> (261)
18010-40-7

>  <URL> (261)
http://selleckchem.com/products/Bupivacaine-hydrochloride(Marcain).html

$$$$
Chlorpromazine HCl.cdx
csChFnd80/12162516152D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7452    6.2563    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
>  <Mol_ID> (262)
274

>  <Formula> (262)
C17H20Cl2N2S

>  <MolWeight> (262)
355.3251

>  <Cat> (262)
S2456

>  <Name> (262)
Chlorpromazine HCl

>  <Synonyms> (262)
Sonazine

>  <Target> (262)
Dopamine Receptor,Potassium Channel

>  <Form> (262)
Hydrochloride

>  <CAS> (262)
69-09-0

>  <URL> (262)
http://selleckchem.com/products/Chlorpromazine-hydrochloride(Sonazine).html

$$$$
Clonidine HCl.cdx
csChFnd80/12162516152D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7118    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.5191    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    2.2243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    4.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
M  END
>  <Mol_ID> (263)
275

>  <Formula> (263)
C9H10Cl3N3

>  <MolWeight> (263)
266.5548

>  <Cat> (263)
S2458

>  <Name> (263)
Clonidine HCl

>  <Synonyms> (263)
Kapvay

>  <Target> (263)
Adrenergic Receptor,Autophagy

>  <Form> (263)
Hydrochloride

>  <CAS> (263)
4205-91-8

>  <URL> (263)
http://selleckchem.com/products/Clonidine-hydrochloride(Catapres).html

$$$$
Imatinib.cdx
csChFnd80/12162516152D

 37 41  0  0  0  0  0  0  0  0999 V2000
    4.8371   10.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (264)
276

>  <Formula> (264)
C29H31N7O

>  <MolWeight> (264)
493.60274

>  <Cat> (264)
S2475

>  <Name> (264)
Imatinib (STI571)

>  <Synonyms> (264)
STI571,Gleevec, Glivec, CGP057148B

>  <Target> (264)
Autophagy,Bcr-Abl,c-Kit,PDGFR

>  <Form> (264)
free base

>  <CAS> (264)
152459-95-5

>  <URL> (264)
http://selleckchem.com/products/Imatinib(STI571).html

$$$$
Loperamide HCl.cdx
csChFnd80/12162516152D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
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  8 14  1  0  0  0  0
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M  END
>  <Mol_ID> (265)
277

>  <Formula> (265)
C29H34Cl2N2O2

>  <MolWeight> (265)
513.49846

>  <Cat> (265)
S2480

>  <Name> (265)
Loperamide HCl

>  <Synonyms> (265)
ADL 2-1294,R-18553 hydrochloride

>  <Target> (265)
Autophagy,Opioid Receptor

>  <Form> (265)
Hydrochloride

>  <CAS> (265)
34552-83-5

>  <URL> (265)
http://selleckchem.com/products/Loperamide-hydrochloride.html

$$$$
Manidipine.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (266)
278

>  <Formula> (266)
C35H38N4O6

>  <MolWeight> (266)
610.69942

>  <Cat> (266)
S2481

>  <Name> (266)
Manidipine

>  <Synonyms> (266)
CV-4093,(¡À)-Manidipine

>  <Target> (266)
Calcium Channel

>  <Form> (266)
free base

>  <CAS> (266)
89226-50-6

>  <URL> (266)
http://selleckchem.com/products/Manidipine(Manyper).html

$$$$
TAK-901.cdx
csChFnd80/12162516152D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (267)
279

>  <Formula> (267)
C28H32N4O3S

>  <MolWeight> (267)
504.64368

>  <Cat> (267)
S2718

>  <Name> (267)
TAK-901

>  <Synonyms> (267)
N/A

>  <Target> (267)
Aurora Kinase

>  <Form> (267)
free base

>  <CAS> (267)
934541-31-8

>  <URL> (267)
http://selleckchem.com/products/tak-901.html

$$$$
TG1012009.cdx
csChFnd80/12162516152D

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c-RET,FLT3,JAK

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free base

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936091-14-4

>  <URL> (268)
http://selleckchem.com/products/tg101209.html

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Turofexorate Isopropyl (XL335)

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FXR

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free base

>  <CAS> (269)
629664-81-9

>  <URL> (269)
http://selleckchem.com/products/way-362450.html

$$$$
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Aurora Kinase

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free base

>  <CAS> (270)
945595-80-2

>  <URL> (270)
http://selleckchem.com/products/amg-900.html

$$$$
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 44 45  2  0  0  0  0
 45 35  1  0  0  0  0
M  END
>  <Mol_ID> (271)
283

>  <Formula> (271)
C35H40Cl2N4O6

>  <MolWeight> (271)
683.6213

>  <Cat> (271)
S2482

>  <Name> (271)
Manidipine 2HCl

>  <Synonyms> (271)
CV-4093

>  <Target> (271)
Calcium Channel

>  <Form> (271)
Dihydrochloride

>  <CAS> (271)
89226-75-5

>  <URL> (271)
http://selleckchem.com/products/Manidipine-dihydrochloride(CV-4093).html

$$$$
Nitrendipine.cdx
csChFnd80/12162516152D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.9927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4744    8.3879    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6827    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
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 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <Mol_ID> (272)
284

>  <Formula> (272)
C18H20N2O6

>  <MolWeight> (272)
360.3612

>  <Cat> (272)
S2491

>  <Name> (272)
Nitrendipine

>  <Synonyms> (272)
Bayotensin

>  <Target> (272)
Autophagy,Calcium Channel

>  <Form> (272)
free base

>  <CAS> (272)
39562-70-4

>  <URL> (272)
http://selleckchem.com/products/Nitrendipine.html

$$$$
Novobiocin sodium.cdx
csChFnd80/12162516152D

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1201    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5988    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0166    8.0306    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  0  0  0
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  8  9  2  0  0  0  0
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 27 23  1  0  0  0  0
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  3 29  1  6  0  0  0
  2 30  1  6  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
 10 37  1  0  0  0  0
 15 38  2  0  0  0  0
 26 39  1  0  0  0  0
 25 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
>  <Mol_ID> (273)
285

>  <Formula> (273)
C31H35N2NaO11

>  <MolWeight> (273)
634.60617

>  <Cat> (273)
S2492

>  <Name> (273)
Novobiocin Sodium (NSC 2382)

>  <Synonyms> (273)
Albamycin,Cathomycin,NSC 2382

>  <Target> (273)
Antineoplastic and Immunosuppressive Antibiotics,Topoisomerase

>  <Form> (273)
Sodium Salt

>  <CAS> (273)
1476-53-5

>  <URL> (273)
http://selleckchem.com/products/Novobiocin-sodium(Albamycin).html

$$$$
Olanzapine.cdx
csChFnd80/12162516152D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.9370    0.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    0.2342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4544    1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9042    2.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8146    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    4.6687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6384    4.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2458    6.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572    7.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    7.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4536    5.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  7  1  0  0  0  0
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 17 18  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (274)
286

>  <Formula> (274)
C17H20N4S

>  <MolWeight> (274)
312.4325

>  <Cat> (274)
S2493

>  <Name> (274)
Olanzapine

>  <Synonyms> (274)
LY170053,Zyprexa, Zalasta, Zolafren, Olzapin, Oferta, Zypadhera

>  <Target> (274)
5-HT Receptor,Dopamine Receptor

>  <Form> (274)
free base

>  <CAS> (274)
132539-06-1

>  <URL> (274)
http://selleckchem.com/products/Olanzapine(Zyprexa).html

$$$$
GSK2126458.cdx
csChFnd80/12162516152D

 36 40  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  2  0  0  0  0
 20 28  1  0  0  0  0
 14 23  1  0  0  0  0
 33 34  1  0  0  0  0
 11 33  1  0  0  0  0
 10 12  1  0  0  0  0
  4 35  1  0  0  0  0
  2 36  1  0  0  0  0
M  END
>  <Mol_ID> (275)
287

>  <Formula> (275)
C25H17F2N5O3S

>  <MolWeight> (275)
505.4959864

>  <Cat> (275)
S2658

>  <Name> (275)
Omipalisib (GSK2126458)

>  <Synonyms> (275)
GSK458

>  <Target> (275)
Autophagy,mTOR,PI3K

>  <Form> (275)
free base

>  <CAS> (275)
1086062-66-9

>  <URL> (275)
http://selleckchem.com/products/gsk2126458.html

$$$$
Rosiglitazone maleate.cdx
csChFnd80/12162516152D

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    8.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    8.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    8.0933    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.4537    6.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8231    6.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5231    7.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5863    8.6628    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.9106    7.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3999    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1999    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5951    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (276)
288

>  <Formula> (276)
C22H23N3O7S

>  <MolWeight> (276)
473.49892

>  <Cat> (276)
S2505

>  <Name> (276)
Rosiglitazone (BRL-49653) maleate

>  <Synonyms> (276)
BRL-49653C

>  <Target> (276)
Autophagy,Ferroptosis,PPAR,TRP Channel

>  <Form> (276)
Maleate

>  <CAS> (276)
155141-29-0

>  <URL> (276)
http://selleckchem.com/products/Rosiglitazone-maleate.html

$$$$
Sulfadoxine.cdx
csChFnd80/12162516152D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438    4.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    1.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (277)
289

>  <Formula> (277)
C12H14N4O4S

>  <MolWeight> (277)
310.32896

>  <Cat> (277)
S2511

>  <Name> (277)
Sulfadoxine

>  <Synonyms> (277)
Sulphadoxine

>  <Target> (277)
Anti-infection

>  <Form> (277)
free base

>  <CAS> (277)
2447-57-6

>  <URL> (277)
http://selleckchem.com/products/Sulfadoxine(Sulphadoxine).html

$$$$
Maprotiline hydrochloride.cdx
csChFnd80/12162516152D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624    1.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5098    2.5083    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  7  1  0  0  0  0
M  END
>  <Mol_ID> (278)
290

>  <Formula> (278)
C20H24ClN

>  <MolWeight> (278)
313.86426

>  <Cat> (278)
S2517

>  <Name> (278)
Maprotiline HCl

>  <Synonyms> (278)
N/A

>  <Target> (278)
Adrenergic Receptor

>  <Form> (278)
Hydrochloride

>  <CAS> (278)
10347-81-6

>  <URL> (278)
http://selleckchem.com/products/Maprotiline-hydrochloride.html

$$$$
Ciclopirox.cdx
csChFnd80/12162516152D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  2  0  0  0  0
  8 15  1  0  0  0  0
M  END
>  <Mol_ID> (279)
291

>  <Formula> (279)
C12H17NO2

>  <MolWeight> (279)
207.26888

>  <Cat> (279)
S2528

>  <Name> (279)
Ciclopirox

>  <Synonyms> (279)
HOE 296b, Penlac

>  <Target> (279)
ATPase,Fungal

>  <Form> (279)
Free Base

>  <CAS> (279)
29342-05-0

>  <URL> (279)
http://selleckchem.com/products/Ciclopirox-Penlac.html

$$$$
CAL-1011.cdx
csChFnd80/12162516152D

 31 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.9085    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.9085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.7157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2300    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7994    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1918    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    9.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   10.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  6 11  1  0  0  0  0
 10 12  2  0  0  0  0
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 14 15  1  0  0  0  0
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 18 19  2  0  0  0  0
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>  <Mol_ID> (280)
292

>  <Formula> (280)
C22H18FN7O

>  <MolWeight> (280)
415.4230232

>  <Cat> (280)
S2226

>  <Name> (280)
Idelalisib

>  <Synonyms> (280)
CAL-101, GS-1101

>  <Target> (280)
Autophagy,PI3K

>  <Form> (280)
free base

>  <CAS> (280)
870281-82-6

>  <URL> (280)
http://selleckchem.com/products/CAL-101.html

$$$$
PIK-294.cdx
csChFnd80/12162516152D

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293

>  <Formula> (281)
C28H23N7O2

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489.52792

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>  <Name> (281)
PIK-294

>  <Synonyms> (281)
N/A

>  <Target> (281)
PI3K

>  <Form> (281)
free base

>  <CAS> (281)
900185-02-6

>  <URL> (281)
http://selleckchem.com/products/PIK-294.html

$$$$
TAME.cdx
csChFnd80/12162516152D

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>  <Mol_ID> (282)
294

>  <Formula> (282)
C14H22N4O4S

>  <MolWeight> (282)
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>  <Cat> (282)
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>  <Name> (282)
TAME

>  <Synonyms> (282)
N/A

>  <Target> (282)
APC,E3 Ligase 

>  <Form> (282)
free base

>  <CAS> (282)
901-47-3

>  <URL> (282)
http://selleckchem.com/products/TAME.html

$$$$
Phenformin hydrochloride.cdx
csChFnd80/12162516152D

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295

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C10H16ClN5

>  <MolWeight> (283)
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>  <Cat> (283)
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>  <Name> (283)
Phenformin (NSC-756501) HCl

>  <Synonyms> (283)
Phenethylbiguanide HCl

>  <Target> (283)
AMPK

>  <Form> (283)
Hydrochloride

>  <CAS> (283)
834-28-6

>  <URL> (283)
http://selleckchem.com/products/Phenformin-hydrochloride.html

$$$$
erythromycin.cdx
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M  END
>  <Mol_ID> (284)
296

>  <Formula> (284)
C37H67NO13

>  <MolWeight> (284)
733.92678

>  <Cat> (284)
s1635

>  <Name> (284)
Erythromycin

>  <Synonyms> (284)
E-Mycin

>  <Target> (284)
Antibiotics,Antibiotics for Mammalian Cell Culture

>  <Form> (284)
Free Base

>  <CAS> (284)
114-07-8

>  <URL> (284)
http://selleckchem.com/products/Erythromycin(E-Mycin).html

$$$$
MG132.cdx
csChFnd80/12162516152D

 34 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (285)
297

>  <Formula> (285)
C26H41N3O5

>  <MolWeight> (285)
475.62084

>  <Cat> (285)
S2619

>  <Name> (285)
MG132

>  <Synonyms> (285)
(S,R,S)-(-)-MG-132, Z-Leu-D-Leu-Leu-al

>  <Target> (285)
Proteasome

>  <Form> (285)
free base

>  <CAS> (285)
1211877-36-9

>  <URL> (285)
http://selleckchem.com/products/MG132.html

$$$$
OSI-027.cdx
csChFnd80/12162516152D

 30 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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  6 10  1  0  0  0  0
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 12  7  1  1  0  0  0
 11 13  1  0  0  0  0
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M  END
>  <Mol_ID> (286)
298

>  <Formula> (286)
C21H22N6O3

>  <MolWeight> (286)
406.43778

>  <Cat> (286)
S2624

>  <Name> (286)
OSI-027

>  <Synonyms> (286)
ASP4786, CERC 006, AEVI-006

>  <Target> (286)
Autophagy,mTOR

>  <Form> (286)
free base

>  <CAS> (286)
936890-98-1

>  <URL> (286)
http://selleckchem.com/products/OSI027.html

$$$$
PP121.cdx
csChFnd80/12162516152D

 24 28  0  0  0  0  0  0  0  0999 V2000
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 14 10  1  0  0  0  0
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M  END
>  <Mol_ID> (287)
299

>  <Formula> (287)
C17H17N7

>  <MolWeight> (287)
319.36378

>  <Cat> (287)
S2622

>  <Name> (287)
PP121

>  <Synonyms> (287)
N/A

>  <Target> (287)
Bcr-Abl,DNA-PK,mTOR,PDGFR,Src,VEGFR

>  <Form> (287)
free base

>  <CAS> (287)
1092788-83-4

>  <URL> (287)
http://selleckchem.com/products/PP121.html

$$$$
Niacin(acid).cdx
csChFnd80/12162516152D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (288)
301

>  <Formula> (288)
C6H5NO2

>  <MolWeight> (288)
123.1094

>  <Cat> (288)
S1744

>  <Name> (288)
Nicotinic Acid

>  <Synonyms> (288)
N/A

>  <Target> (288)
Vitamin

>  <Form> (288)
free base

>  <CAS> (288)
59-67-6

>  <URL> (288)
http://selleckchem.com/products/Niacin(Nicotinic-acid).html

$$$$
Isoprenaline hydrochloride.cdx
csChFnd80/12162516152D

 16 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (289)
302

>  <Formula> (289)
C11H18ClNO3

>  <MolWeight> (289)
247.71852

>  <Cat> (289)
S2566

>  <Name> (289)
Isoprenaline (NCI-C55630) HCl

>  <Synonyms> (289)
NCI-c55630,Isoproterenol hydrochloride

>  <Target> (289)
Adrenergic Receptor

>  <Form> (289)
Hydrochloride

>  <CAS> (289)
51-30-9

>  <URL> (289)
http://selleckchem.com/products/Isoprenaline-hydrochloride.html

$$$$
Rosiglitazone.cdx
csChFnd80/12162516152D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (290)
303

>  <Formula> (290)
C18H19N3O3S

>  <MolWeight> (290)
357.42676

>  <Cat> (290)
S2556

>  <Name> (290)
Rosiglitazone (BRL 49653)

>  <Synonyms> (290)
BRL 49653

>  <Target> (290)
Autophagy,Ferroptosis,PPAR,TRP Channel

>  <Form> (290)
Free Base

>  <CAS> (290)
122320-73-4

>  <URL> (290)
http://selleckchem.com/products/Rosiglitazone-Avandia.html

$$$$
BKM-120.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (291)
304

>  <Formula> (291)
C18H21F3N6O2

>  <MolWeight> (291)
410.3935496

>  <Cat> (291)
S2247

>  <Name> (291)
Buparlisib (BKM120)

>  <Synonyms> (291)
NVP-BKM120

>  <Target> (291)
Apoptosis related,PI3K

>  <Form> (291)
free base

>  <CAS> (291)
944396-07-0

>  <URL> (291)
http://selleckchem.com/products/BKM-120.html

$$$$
CX-4945.cdx
csChFnd80/12162516152D

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>  <Mol_ID> (292)
305

>  <Formula> (292)
C19H12ClN3O2

>  <MolWeight> (292)
349.77048

>  <Cat> (292)
S2248

>  <Name> (292)
Silmitasertib (CX-4945)

>  <Synonyms> (292)
N/A

>  <Target> (292)
Apoptosis related,Autophagy,Casein Kinase

>  <Form> (292)
free base

>  <CAS> (292)
1009820-21-6

>  <URL> (292)
http://selleckchem.com/products/cx-4945-silmitasertib.html

$$$$
TAK733.cdx
csChFnd80/12162516152D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (293)
306

>  <Formula> (293)
C17H15F2IN4O4

>  <MolWeight> (293)
504.2266764

>  <Cat> (293)
S2617

>  <Name> (293)
TAK-733

>  <Synonyms> (293)
N/A

>  <Target> (293)
MEK

>  <Form> (293)
free base

>  <CAS> (293)
1035555-63-5

>  <URL> (293)
http://selleckchem.com/products/tak-733.html

$$$$
CCT128930.cdx
csChFnd80/12162516152D

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>  <Formula> (294)
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>  <MolWeight> (294)
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>  <Cat> (294)
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>  <Name> (294)
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>  <Synonyms> (294)
N/A

>  <Target> (294)
Akt,Apoptosis related,Autophagy

>  <Form> (294)
free base

>  <CAS> (294)
885499-61-6

>  <URL> (294)
http://selleckchem.com/products/cct128930.html

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308

>  <Formula> (295)
C14H8FNO4S

>  <MolWeight> (295)
305.2810232

>  <Cat> (295)
S2671

>  <Name> (295)
AS-252424

>  <Synonyms> (295)
N/A

>  <Target> (295)
PI3K

>  <Form> (295)
free base

>  <CAS> (295)
900515-16-4

>  <URL> (295)
http://selleckchem.com/products/as-252424.html

$$$$
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SNX-2112 (PF-04928473)

>  <Synonyms> (296)
N/A

>  <Target> (296)
HSP (HSP90)

>  <Form> (296)
free base

>  <CAS> (296)
908112-43-6

>  <URL> (296)
http://selleckchem.com/products/snx-2112.html

$$$$
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mTOR

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>  <CAS> (297)
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>  <URL> (297)
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M  END
>  <Mol_ID> (298)
311

>  <Formula> (298)
C27H33N7O4

>  <MolWeight> (298)
519.59542

>  <Cat> (298)
S2661

>  <Name> (298)
WYE-125132 (WYE-132)

>  <Synonyms> (298)
N/A

>  <Target> (298)
mTOR

>  <Form> (298)
free base

>  <CAS> (298)
1144068-46-1

>  <URL> (298)
http://selleckchem.com/products/wye-125132.html

$$$$
BMS-754807.cdx
csChFnd80/12162516152D

 34 39  0  0  0  0  0  0  0  0999 V2000
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 25 27  1  0  0  0  0
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 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (299)
312

>  <Formula> (299)
C23H24FN9O

>  <MolWeight> (299)
461.4947632

>  <Cat> (299)
S1124

>  <Name> (299)
BMS-754807

>  <Synonyms> (299)
N/A

>  <Target> (299)
c-Met,IGF-1R,RON,Trk receptor

>  <Form> (299)
free base

>  <CAS> (299)
1001350-96-4

>  <URL> (299)
http://selleckchem.com/products/BMS-754807.html

$$$$
TWS119.cdx
csChFnd80/12162516152D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 14  1  0  0  0  0
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M  END
>  <Mol_ID> (300)
313

>  <Formula> (300)
C18H14N4O2

>  <MolWeight> (300)
318.32936

>  <Cat> (300)
S1590

>  <Name> (300)
TWS119

>  <Synonyms> (300)
N/A

>  <Target> (300)
Autophagy,GSK-3

>  <Form> (300)
free base

>  <CAS> (300)
601514-19-6

>  <URL> (300)
http://selleckchem.com/products/TWS119.html

$$$$
937174-76-0.cdx
csChFnd80/12162516152D

 31 34  0  0  0  0  0  0  0  0999 V2000
    5.7039    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 23 18  1  0  0  0  0
 18 17  1  1  0  0  0
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 24 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 26  2  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (301)
314

>  <Formula> (301)
C21H27N7O3

>  <MolWeight> (301)
425.48418

>  <Cat> (301)
S1113

>  <Name> (301)
GSK690693

>  <Synonyms> (301)
N/A

>  <Target> (301)
Akt,AMPK,Autophagy,DAPK,PKA,PKC,STING,ULK

>  <Form> (301)
free base

>  <CAS> (301)
937174-76-0

>  <URL> (301)
http://selleckchem.com/products/GSK690693.html

$$$$
Curcumin.cdx
csChFnd80/12162516152D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  2  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
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M  END
>  <Mol_ID> (302)
315

>  <Formula> (302)
C21H20O6

>  <MolWeight> (302)
368.3799

>  <Cat> (302)
S1848

>  <Name> (302)
Curcumin

>  <Synonyms> (302)
Diferuloylmethane, Natural Yellow 3, Turmeric yellow

>  <Target> (302)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Ferroptosis,HCV,HDAC,Histone Acetyltransferase,HIV,Influenza Virus,NF-¦ÊB,Nrf2

>  <Form> (302)
free base

>  <CAS> (302)
458-37-7

>  <URL> (302)
http://selleckchem.com/products/Curcumin.html

$$$$
LY2603618.cdx
csChFnd80/12162516152D

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>  <Mol_ID> (303)
316

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>  <MolWeight> (303)
436.30298

>  <Cat> (303)
S2626

>  <Name> (303)
Rabusertib (LY2603618)

>  <Synonyms> (303)
IC-83

>  <Target> (303)
Apoptosis related,Autophagy,Chk

>  <Form> (303)
free base

>  <CAS> (303)
911222-45-2

>  <URL> (303)
http://selleckchem.com/products/LY2603618-IC-83.html

$$$$
Clinofbrate.cdx
csChFnd80/12162516152D

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>  <Mol_ID> (304)
317

>  <Formula> (304)
C28H36O6

>  <MolWeight> (304)
468.58184

>  <Cat> (304)
S2664

>  <Name> (304)
Clinofibrate

>  <Synonyms> (304)
N/A

>  <Target> (304)
HMG-CoA Reductase

>  <Form> (304)
free base

>  <CAS> (304)
30299-08-2

>  <URL> (304)
http://selleckchem.com/products/clinofibrate.html

$$$$
PF3845.cdx
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>  <Mol_ID> (305)
319

>  <Formula> (305)
C24H23F3N4O2

>  <MolWeight> (305)
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>  <Cat> (305)
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>  <Name> (305)
PF-3845

>  <Synonyms> (305)
N/A

>  <Target> (305)
FAAH

>  <Form> (305)
free base

>  <CAS> (305)
1196109-52-0

>  <URL> (305)
http://selleckchem.com/products/pf-3845.html

$$$$
PHA-665752.cdx
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N/A

>  <Target> (306)
c-Met

>  <Form> (306)
free base

>  <CAS> (306)
477575-56-7

>  <URL> (306)
http://selleckchem.com/products/PHA-665752.html

$$$$
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csChFnd80/12162516152D

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C29H40N2O9

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Geldanamycin (NSC 122750)

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>  <Target> (307)
Antineoplastic and Immunosuppressive Antibiotics,Antiviral,Autophagy,HSP (HSP90)

>  <Form> (307)
free base

>  <CAS> (307)
30562-34-6

>  <URL> (307)
http://selleckchem.com/products/geldanamycin.html

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ZM336372.cdx
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C23H23N3O3

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>  <Name> (308)
ZM 336372

>  <Synonyms> (308)
Zinc00581684

>  <Target> (308)
Raf

>  <Form> (308)
free base

>  <CAS> (308)
208260-29-1

>  <URL> (308)
http://selleckchem.com/products/zm-336372.html

$$$$
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csChFnd80/12162516152D

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GSK1070916

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>  <Target> (309)
Aurora Kinase

>  <Form> (309)
free base

>  <CAS> (309)
942918-07-2

>  <URL> (309)
http://selleckchem.com/products/gsk1070916.html

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>  <Mol_ID> (310)
325

>  <Formula> (310)
C27H36N6O3S

>  <MolWeight> (310)
524.67814

>  <Cat> (310)
S2736

>  <Name> (310)
Fedratinib (TG101348)

>  <Synonyms> (310)
SAR302503

>  <Target> (310)
Apoptosis related,c-RET,FLT3,JAK

>  <Form> (310)
free base

>  <CAS> (310)
936091-26-8

>  <URL> (310)
http://selleckchem.com/products/Fedratinib-SAR302503-TG101348.html

$$$$
CH2132799.cdx
csChFnd80/12162516152D

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>  <Mol_ID> (311)
326

>  <Formula> (311)
C15H19N7O3S

>  <MolWeight> (311)
377.42146

>  <Cat> (311)
S2699

>  <Name> (311)
CH5132799

>  <Synonyms> (311)
MEN1611, PA799

>  <Target> (311)
PI3K

>  <Form> (311)
free base

>  <CAS> (311)
1007207-67-1

>  <URL> (311)
http://selleckchem.com/products/ch5132799.html

$$$$
GDC 0980.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (312)
327

>  <Formula> (312)
C23H30N8O3S

>  <MolWeight> (312)
498.6011

>  <Cat> (312)
S2696

>  <Name> (312)
Apitolisib (GDC-0980)

>  <Synonyms> (312)
RG7422, GNE 390

>  <Target> (312)
Apoptosis related,Autophagy,mTOR,PI3K

>  <Form> (312)
free base

>  <CAS> (312)
1032754-93-0

>  <URL> (312)
http://selleckchem.com/products/GDC-0980-RG7422.html

$$$$
CARVEDILOL (carvedilol).cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (313)
328

>  <Formula> (313)
C24H26N2O4

>  <MolWeight> (313)
406.47424

>  <Cat> (313)
S1831

>  <Name> (313)
Carvedilol

>  <Synonyms> (313)
BM-14190, SKF 105517

>  <Target> (313)
Adrenergic Receptor

>  <Form> (313)
free base

>  <CAS> (313)
72956-09-3

>  <URL> (313)
http://selleckchem.com/products/carvedilol.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/12162516152D

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>  <Mol_ID> (314)
329

>  <Formula> (314)
C21H21Cl2NO5

>  <MolWeight> (314)
438.30114

>  <Cat> (314)
S2679

>  <Name> (314)
Flavopiridol (L86-8275) HCl

>  <Synonyms> (314)
NSC 649890, Alvocidib, HMR-1275, DSP-2033

>  <Target> (314)
Autophagy,CDK,HIV

>  <Form> (314)
Hydrochloride

>  <CAS> (314)
131740-09-5

>  <URL> (314)
http://selleckchem.com/products/flavopiridol-hydrochloride.html

$$$$
PH797804.cdx
csChFnd80/12162516152D

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>  <Mol_ID> (315)
330

>  <Formula> (315)
C22H19BrF2N2O3

>  <MolWeight> (315)
477.2986664

>  <Cat> (315)
S2726

>  <Name> (315)
PH-797804

>  <Synonyms> (315)
N/A

>  <Target> (315)
p38 MAPK

>  <Form> (315)
free base

>  <CAS> (315)
586379-66-0

>  <URL> (315)
http://selleckchem.com/products/ph-797804.html

$$$$
INK 128.cdx
csChFnd80/12162516152D

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>  <Mol_ID> (316)
331

>  <Formula> (316)
C15H15N7O

>  <MolWeight> (316)
309.3259

>  <Cat> (316)
S2811

>  <Name> (316)
Sapanisertib (MLN0128)

>  <Synonyms> (316)
INK 128,TAK-228

>  <Target> (316)
mTOR

>  <Form> (316)
free base

>  <CAS> (316)
1224844-38-5

>  <URL> (316)
http://selleckchem.com/products/ink128.html

$$$$
Linagliptin.cdx
csChFnd80/12162516152D

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>  <Mol_ID> (317)
332

>  <Formula> (317)
C25H28N8O2

>  <MolWeight> (317)
472.54222

>  <Cat> (317)
S3031

>  <Name> (317)
Linagliptin (BI-1356)

>  <Synonyms> (317)
GSK2118436

>  <Target> (317)
Autophagy,Ferroptosis

>  <Form> (317)
free base

>  <CAS> (317)
668270-12-0

>  <URL> (317)
http://selleckchem.com/products/linagliptin-bi-1356.html

$$$$
MK-5108.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (318)
333

>  <Formula> (318)
C22H21ClFN3O3S

>  <MolWeight> (318)
461.9368432

>  <Cat> (318)
S2770

>  <Name> (318)
MK-5108 (VX-689)

>  <Synonyms> (318)
N/A

>  <Target> (318)
Aurora Kinase,Autophagy

>  <Form> (318)
free base

>  <CAS> (318)
1010085-13-8

>  <URL> (318)
http://selleckchem.com/products/mk-5108-vx-689.html

$$$$
CP868569.cdx
csChFnd80/12162516152D

 33 38  0  0  0  0  0  0  0  0999 V2000
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 28 32  1  0  0  0  0
 14 33  1  0  0  0  0
M  END
>  <Mol_ID> (319)
334

>  <Formula> (319)
C26H29N5O2

>  <MolWeight> (319)
443.54076

>  <Cat> (319)
S2730

>  <Name> (319)
Crenolanib (CP-868596)

>  <Synonyms> (319)
ARO 002

>  <Target> (319)
FLT3,Mitophagy,PDGFR

>  <Form> (319)
free base

>  <CAS> (319)
670220-88-9

>  <URL> (319)
http://selleckchem.com/products/crenolanib-cp-868596.html

$$$$
PAC1.cdx
csChFnd80/12162516152D

 29 31  0  0  0  0  0  0  0  0999 V2000
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    6.0580    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  1  1  0  0  0  0
  3  9  1  0  0  0  0
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 12 13  1  0  0  0  0
 13  3  1  0  0  0  0
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 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (320)
335

>  <Formula> (320)
C23H28N4O2

>  <MolWeight> (320)
392.49402

>  <Cat> (320)
S2738

>  <Name> (320)
PAC-1

>  <Synonyms> (320)
N/A

>  <Target> (320)
Caspase

>  <Form> (320)
free base

>  <CAS> (320)
315183-21-2

>  <URL> (320)
http://selleckchem.com/products/pac-1.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/12162516152D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (321)
336

>  <Formula> (321)
C20H22ClN3O2

>  <MolWeight> (321)
371.86058

>  <Cat> (321)
S2627

>  <Name> (321)
Tubastatin A HCl

>  <Synonyms> (321)
TSA HCl

>  <Target> (321)
HDAC

>  <Form> (321)
Hydrochloride

>  <CAS> (321)
1310693-92-5

>  <URL> (321)
http://selleckchem.com/products/tubastatin-a-hcl.html

$$$$
PF-04691502.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (322)
337

>  <Formula> (322)
C22H27N5O4

>  <MolWeight> (322)
425.48088

>  <Cat> (322)
S2743

>  <Name> (322)
PF-04691502

>  <Synonyms> (322)
PF4691502

>  <Target> (322)
Akt,Apoptosis related,mTOR,PI3K

>  <Form> (322)
free base

>  <CAS> (322)
1013101-36-4

>  <URL> (322)
http://selleckchem.com/products/pf-04691502.html

$$$$
Lacidipine.cdx
csChFnd80/12162516152D

 33 34  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5928    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5928    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2977    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
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  8 20  1  0  0  0  0
 20 33  2  0  0  0  0
M  END
>  <Mol_ID> (323)
338

>  <Formula> (323)
C26H33NO6

>  <MolWeight> (323)
455.54332

>  <Cat> (323)
S1994

>  <Name> (323)
Lacidipine

>  <Synonyms> (323)
GX-1048, GR-43659X, SN-305

>  <Target> (323)
Calcium Channel

>  <Form> (323)
free base

>  <CAS> (323)
103890-78-4

>  <URL> (323)
http://selleckchem.com/products/lacidipine-lacipil-motens.html

$$$$
Tetracaine hydrochloride.cdx
csChFnd80/12162516152D

 20 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7701    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  2  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 16 18  1  0  0  0  0
 12 19  2  0  0  0  0
M  END
>  <Mol_ID> (324)
339

>  <Formula> (324)
C15H25ClN2O2

>  <MolWeight> (324)
300.8242

>  <Cat> (324)
S2573

>  <Name> (324)
Tetracaine HCl

>  <Synonyms> (324)
Amethocaine hydrochloride

>  <Target> (324)
Calcium Channel

>  <Form> (324)
Hydrochloride

>  <CAS> (324)
136-47-0

>  <URL> (324)
http://selleckchem.com/products/tetracaine-hydrochloride-pontocaine.html

$$$$
Tolvaptan.cdx
csChFnd80/12162516152D

 32 35  0  0  0  0  0  0  0  0999 V2000
    5.6055    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179    3.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6055    1.5494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0304    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4510    5.7421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
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  9  2  1  0  0  0  0
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 14 15  2  0  0  0  0
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 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 26  4  1  0  0  0  0
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 28 31  1  0  0  0  0
 24 32  1  0  0  0  0
M  END
>  <Mol_ID> (325)
340

>  <Formula> (325)
C26H25ClN2O3

>  <MolWeight> (325)
448.9413

>  <Cat> (325)
S2593

>  <Name> (325)
Tolvaptan

>  <Synonyms> (325)
OPC-41061

>  <Target> (325)
Vasopressin Receptor

>  <Form> (325)
free base

>  <CAS> (325)
150683-30-0

>  <URL> (325)
http://selleckchem.com/products/tolvaptan-opc-41061.html

$$$$
Genipin.cdx
csChFnd80/12162516152D

 18 19  0  0  0  0  0  0  0  0999 V2000
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    3.7564    2.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564    4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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 10 11  1  0  0  0  0
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 14 15  1  0  0  0  0
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  4 17  1  1  0  0  0
  6 18  1  1  0  0  0
M  END
>  <Mol_ID> (326)
341

>  <Formula> (326)
C11H14O5

>  <MolWeight> (326)
226.22586

>  <Cat> (326)
S2412

>  <Name> (326)
Genipin

>  <Synonyms> (326)
(+)-Genipin

>  <Target> (326)
Apoptosis related

>  <Form> (326)
free base

>  <CAS> (326)
6902-77-8

>  <URL> (326)
http://selleckchem.com/products/genipin.html

$$$$
Gimeracil.cdx
csChFnd80/12162516152D

  9  9  0  0  0  0  0  0  0  0999 V2000
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (327)
342

>  <Formula> (327)
C5H4ClNO2

>  <MolWeight> (327)
145.54376

>  <Cat> (327)
S2055

>  <Name> (327)
Gimeracil

>  <Synonyms> (327)
N/A

>  <Target> (327)
Dehydrogenase

>  <Form> (327)
free base

>  <CAS> (327)
103766-25-2

>  <URL> (327)
http://selleckchem.com/products/gimeracil.html

$$$$
Memantine HCl.cdx
csChFnd80/12162516152D

 14 15  0  0  0  0  0  0  0  0999 V2000
    8.3216    0.9987    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6476    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    3.3124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9937    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    0.8513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  2  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 10  1  0  0  0  0
  2 12  1  0  0  0  0
  6 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (328)
343

>  <Formula> (328)
C12H22ClN

>  <MolWeight> (328)
215.76278

>  <Cat> (328)
S2043

>  <Name> (328)
Memantine HCl

>  <Synonyms> (328)
N/A

>  <Target> (328)
NMDAR

>  <Form> (328)
Hydrochloride

>  <CAS> (328)
41100-52-1

>  <URL> (328)
http://selleckchem.com/products/memantine-hydrochloride-namenda.html

$$$$
Thalidomide.cdx
csChFnd80/12162516152D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.4229    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 19  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (329)
344

>  <Formula> (329)
C13H10N2O4

>  <MolWeight> (329)
258.2295

>  <Cat> (329)
S1193

>  <Name> (329)
Thalidomide (K17)

>  <Synonyms> (329)
K17

>  <Target> (329)
E3 Ligase ,E3 ligase Ligand,TNF-alpha

>  <Form> (329)
free base

>  <CAS> (329)
50-35-1

>  <URL> (329)
http://selleckchem.com/products/Thalidomide.html

$$$$
Sodium salicylate.cdx
csChFnd80/12162516152D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (330)
345

>  <Formula> (330)
C7H6NaO3

>  <MolWeight> (330)
161.11051

>  <Cat> (330)
S3137

>  <Name> (330)
Sodium salicylate

>  <Synonyms> (330)
2-Hydroxybenzoic acid Sodium salt,Salicylic acid Sodium salt

>  <Target> (330)
NF-¦ÊB

>  <Form> (330)
sodium salt

>  <CAS> (330)
54-21-7

>  <URL> (330)
http://selleckchem.com/products/sodium-salicylate.html

$$$$
Sulfamerazine.cdx
csChFnd80/12162516152D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  4 18  1  0  0  0  0
M  END
>  <Mol_ID> (331)
346

>  <Formula> (331)
C11H12N4O2S

>  <MolWeight> (331)
264.30358

>  <Cat> (331)
S3132

>  <Name> (331)
Sulfamerazine

>  <Synonyms> (331)
RP 2632,sulphamerazine

>  <Target> (331)
Bacterial

>  <Form> (331)
free base

>  <CAS> (331)
127-79-7

>  <URL> (331)
http://selleckchem.com/products/sulfamerazine.html

$$$$
Trifluoperazine dihydrochloride.cdx
csChFnd80/12162516152D

 30 31  0  0  0  0  0  0  0  0999 V2000
   16.3629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2629    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0629    6.0622    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.4629    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2629    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4629    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0629    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0505    1.9124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4753    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5629    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6629    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4629    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2574    3.6373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.8574    3.6373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
  1 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  2 15  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 21 22  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (332)
347

>  <Formula> (332)
C21H26Cl2F3N3S

>  <MolWeight> (332)
480.4174496

>  <Cat> (332)
S3201

>  <Name> (332)
Trifluoperazine 2HCl

>  <Synonyms> (332)
SKF5019

>  <Target> (332)
Dopamine Receptor

>  <Form> (332)
2HCl

>  <CAS> (332)
440-17-5

>  <URL> (332)
http://selleckchem.com/products/trifluoperazine-dihydrochloride.html

$$$$
AZD 6482.cdx
csChFnd80/12162516152D

 30 33  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  6  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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M  END
>  <Mol_ID> (333)
348

>  <Formula> (333)
C22H24N4O4

>  <MolWeight> (333)
408.45036

>  <Cat> (333)
S1462

>  <Name> (333)
AZD6482

>  <Synonyms> (333)
KIN-193

>  <Target> (333)
PI3K

>  <Form> (333)
free base

>  <CAS> (333)
1173900-33-8

>  <URL> (333)
http://selleckchem.com/products/azd6482.html

$$$$
Moclobemide.cdx
csChFnd80/12162516152D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (334)
349

>  <Formula> (334)
C13H17ClN2O2

>  <MolWeight> (334)
268.73928

>  <Cat> (334)
S3212

>  <Name> (334)
Moclobemide (Ro 111163)

>  <Synonyms> (334)
N/A

>  <Target> (334)
MAO

>  <Form> (334)
free base

>  <CAS> (334)
71320-77-9

>  <URL> (334)
http://selleckchem.com/products/moclobemide.html

$$$$
Sulfathiazole.cdx
csChFnd80/12162516152D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7904    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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M  END
>  <Mol_ID> (335)
350

>  <Formula> (335)
C9H9N3O2S2

>  <MolWeight> (335)
255.31666

>  <Cat> (335)
S3116

>  <Name> (335)
Sulfathiazole

>  <Synonyms> (335)
N/A

>  <Target> (335)
Anti-infection

>  <Form> (335)
free base

>  <CAS> (335)
72-14-0

>  <URL> (335)
http://selleckchem.com/products/sulfathiazole.html

$$$$
carfilzomib(PR-171).cdx
csChFnd80/12162516152D

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 15 30  1  1  0  0  0
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M  END
>  <Mol_ID> (336)
351

>  <Formula> (336)
C40H57N5O7

>  <MolWeight> (336)
719.90988

>  <Cat> (336)
S2853

>  <Name> (336)
Carfilzomib (PR-171)

>  <Synonyms> (336)
N/A

>  <Target> (336)
Apoptosis related,Autophagy,COVID-19,Proteasome

>  <Form> (336)
free base

>  <CAS> (336)
868540-17-4

>  <URL> (336)
http://selleckchem.com/products/carfilzomib-pr-171.html

$$$$
Cyclocytidine hydrochloride.cdx
csChFnd80/12162516152D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8287    5.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    4.5919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    3.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2535    5.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8387    3.6020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4743    2.3545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (337)
352

>  <Formula> (337)
C9H12ClN3O4

>  <MolWeight> (337)
261.66228

>  <Cat> (337)
S1973

>  <Name> (337)
Cyclocytidine HCl

>  <Synonyms> (337)
NSC 145668 HCl

>  <Target> (337)
DNA/RNA Synthesis

>  <Form> (337)
Hydrochloride

>  <CAS> (337)
10212-25-6

>  <URL> (337)
http://selleckchem.com/products/cyclocytidine-hcl.html

$$$$
Azelnidipine.cdx
csChFnd80/12162516152D

 43 47  0  0  0  0  0  0  0  0999 V2000
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    7.7768    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.8390    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2639    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    4.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2121    2.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 15 19  1  0  0  0  0
  3 13  1  0  0  0  0
  5 22  1  0  0  0  0
  1 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 12 24  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 30  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 32 37  2  0  0  0  0
 31 32  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 38 43  2  0  0  0  0
 31 38  1  0  0  0  0
 27 31  1  0  0  0  0
  9 29  1  0  0  0  0
M  END
>  <Mol_ID> (338)
353

>  <Formula> (338)
C33H34N4O6

>  <MolWeight> (338)
582.64626

>  <Cat> (338)
S3053

>  <Name> (338)
Azelnidipine

>  <Synonyms> (338)
UR-12592

>  <Target> (338)
Calcium Channel

>  <Form> (338)
free base

>  <CAS> (338)
123524-52-7

>  <URL> (338)
http://selleckchem.com/products/azelnidipine.html

$$$$
Forskolin.cdx
csChFnd80/12162516152D

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  6 15  1  6  0  0  0
  4 16  1  6  0  0  0
 10 17  1  6  0  0  0
 14 18  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  5 23  1  1  0  0  0
  9 24  1  1  0  0  0
  7 25  1  1  0  0  0
  8 26  1  1  0  0  0
 12 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (339)
354

>  <Formula> (339)
C22H34O7

>  <MolWeight> (339)
410.50116

>  <Cat> (339)
S2449

>  <Name> (339)
Colforsin

>  <Synonyms> (339)
Forskolin, HL 362, Coleonol

>  <Target> (339)
Autophagy,cAMP,FXR

>  <Form> (339)
free base

>  <CAS> (339)
66575-29-9

>  <URL> (339)
http://selleckchem.com/products/forskolin.html

$$$$
Apocynin (acetovanillone).cdx
csChFnd80/12162516152D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (340)
355

>  <Formula> (340)
C9H10O3

>  <MolWeight> (340)
166.1739

>  <Cat> (340)
S2425

>  <Name> (340)
Apocynin (NSC 2146)

>  <Synonyms> (340)
Acetovanillone, NSC 209524

>  <Target> (340)
NADPH-oxidase

>  <Form> (340)
free base

>  <CAS> (340)
498-02-2

>  <URL> (340)
http://selleckchem.com/products/apocynin-acetovanillone.html

$$$$
Schisandrin B.cdx
csChFnd80/12162516152D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.6194    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5559    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    4.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194    2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9451    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    5.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6148    1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235    5.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052    4.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    5.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445    1.1989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9585    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    2.2395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8637    8.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902    6.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777    1.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6780    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6371    8.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1936    1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288    9.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9810    8.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 19  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  6  0  0  0
 18 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  6  0  0  0
 21 28  1  0  0  0  0
 23 24  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (341)
356

>  <Formula> (341)
C23H28O6

>  <MolWeight> (341)
400.46482

>  <Cat> (341)
S3600

>  <Name> (341)
Schisandrin B (Sch B)

>  <Synonyms> (341)
N/A

>  <Target> (341)
ATM/ATR,P-gp

>  <Form> (341)
free base

>  <CAS> (341)
61281-37-6

>  <URL> (341)
http://selleckchem.com/products/schisandrin-b.html

$$$$
Gambogic acid.cdx
csChFnd80/12162516152D

 46 51  0  0  0  0  0  0  0  0999 V2000
    4.5346    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5362    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    4.2489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7110    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209    5.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7110    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736    3.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    2.1731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0705    6.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7013    0.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    4.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    7.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1048    5.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    7.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798    9.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1049    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2475    6.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907    6.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2475    7.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8412    3.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    8.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918    8.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9717    2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3704    3.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4930    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8958    2.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2007    0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4818    4.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    4.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    4.5865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    7.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236    5.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    4.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 21  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  2  0  0  0  0
 21 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 28 39  1  1  0  0  0
  8 40  2  0  0  0  0
  3  5  1  1  0  0  0
 41 42  1  0  0  0  0
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 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
  3 45  1  0  0  0  0
 45 41  1  0  0  0  0
 42 46  1  6  0  0  0
 10 46  1  6  0  0  0
M  END
>  <Mol_ID> (342)
357

>  <Formula> (342)
C38H44O8

>  <MolWeight> (342)
628.75116

>  <Cat> (342)
S2448

>  <Name> (342)
Gambogic Acid

>  <Synonyms> (342)
Guttatic Acid, Guttic Acid, Beta-Guttiferrin

>  <Target> (342)
Bcl-2,Caspase

>  <Form> (342)
free base

>  <CAS> (342)
2752-65-0

>  <URL> (342)
http://selleckchem.com/products/gambogic-acid.html

$$$$
Rupatadine fumarate.cdx
csChFnd80/12162516152D

 38 41  0  0  0  0  0  0  0  0999 V2000
    8.4780    9.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2639   10.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6532   11.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2568   11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4711   10.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0817    9.2963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6421   10.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6321    9.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4101    8.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1978    7.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8567    7.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2054    5.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4132    5.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6213    5.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6213    7.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7668    5.0574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4928    6.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4725    7.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8701    6.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1444    5.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1646    4.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7803    4.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1581    5.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288    4.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    3.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555    4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014    5.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112    6.3162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8295    5.2586    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7524    1.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4001    1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4100    0.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0579    1.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7425    2.3424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1147    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    0.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6954    2.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  2  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 26 29  1  0  0  0  0
 22 24  1  0  0  0  0
 16 22  1  0  0  0  0
 11 19  2  0  0  0  0
 14 30  1  0  0  0  0
 31 32  1  0  0  0  0
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 33 34  1  0  0  0  0
 31 35  2  0  0  0  0
 31 36  1  0  0  0  0
 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
M  END
>  <Mol_ID> (343)
358

>  <Formula> (343)
C30H30ClN3O4

>  <MolWeight> (343)
532.0299

>  <Cat> (343)
S3052

>  <Name> (343)
Rupatadine Fumarate

>  <Synonyms> (343)
N/A

>  <Target> (343)
Histamine Receptor

>  <Form> (343)
Fumarate

>  <CAS> (343)
182349-12-8

>  <URL> (343)
http://selleckchem.com/products/rupatadine-fumarate.html

$$$$
GW4064.cdx
csChFnd80/12162516152D

 36 39  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5109    4.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8179    4.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6990    5.5488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9365    6.7229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1803    3.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1903    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5527    0.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9050    0.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8949    1.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5326    2.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5225    3.7361    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.8380    2.4809    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.4962    7.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7152    8.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1892    6.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6 34  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 14  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 22 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  2  0  0  0  0
 28 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <Mol_ID> (344)
359

>  <Formula> (344)
C28H22Cl3NO4

>  <MolWeight> (344)
542.83758

>  <Cat> (344)
S2782

>  <Name> (344)
GW4064

>  <Synonyms> (344)
N/A

>  <Target> (344)
Autophagy,FXR

>  <Form> (344)
free base

>  <CAS> (344)
278779-30-9

>  <URL> (344)
http://selleckchem.com/products/gw-4064.html

$$$$
IKK-16.cdx
csChFnd80/12162516152D

 35 40  0  0  0  0  0  0  0  0999 V2000
   12.9671    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1671    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8671    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2671    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7720    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3598    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0598    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4598    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1598    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4598    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1574    6.0538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5880    7.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6284    8.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8408    7.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5497    6.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
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 14 22  2  0  0  0  0
 15 19  2  0  0  0  0
 10 17  1  0  0  0  0
  4  7  1  0  0  0  0
 23 24  2  0  0  0  0
  1 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 31 35  1  0  0  0  0
 28 31  1  0  0  0  0
 17 16  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (345)
360

>  <Formula> (345)
C28H29N5OS

>  <MolWeight> (345)
483.62776

>  <Cat> (345)
S2882

>  <Name> (345)
IKK-16 (IKK Inhibitor VII)

>  <Synonyms> (345)
N/A

>  <Target> (345)
I¦ÊB/IKK,LRRK2

>  <Form> (345)
free base

>  <CAS> (345)
873225-46-8

>  <URL> (345)
http://selleckchem.com/products/ikk-16.html

$$$$
Betulinic acid.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (346)
361

>  <Formula> (346)
C30H48O3

>  <MolWeight> (346)
456.70032

>  <Cat> (346)
S3603

>  <Name> (346)
Betulinic acid

>  <Synonyms> (346)
ALS-357, Lupatic acid, Betulic acid

>  <Target> (346)
NF-¦ÊB,Topoisomerase

>  <Form> (346)
free base

>  <CAS> (346)
472-15-1

>  <URL> (346)
http://selleckchem.com/products/betulinic-acid.html

$$$$
Tempol.cdx
csChFnd80/12162516152D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.1051    1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
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  8 12  1  0  0  0  0
  8  9  1  0  0  0  0
M  RAD  1   7   2
M  END
>  <Mol_ID> (347)
362

>  <Formula> (347)
C9H18NO2 *

>  <MolWeight> (347)
172.24472

>  <Cat> (347)
S2910

>  <Name> (347)
Tempol

>  <Synonyms> (347)
4-Hydroxy-TEMPO

>  <Target> (347)
Immunology & Inflammation related

>  <Form> (347)
free base

>  <CAS> (347)
2226-96-2

>  <URL> (347)
http://selleckchem.com/products/tempol-4-hydroxy-tempo.html

$$$$
BI-D1870.cdx
csChFnd80/12162516152D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (348)
363

>  <Formula> (348)
C19H23F2N5O2

>  <MolWeight> (348)
391.4150264

>  <Cat> (348)
S2843

>  <Name> (348)
BI-D1870

>  <Synonyms> (348)
N/A

>  <Target> (348)
Autophagy,ROS,S6 Kinase

>  <Form> (348)
free base

>  <CAS> (348)
501437-28-1

>  <URL> (348)
http://selleckchem.com/products/bi-d1870.html

$$$$
Paroxetine hydrochloride.cdx
csChFnd80/12162516152D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.2123    4.9146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.4248    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    3.5146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  2  0  0  0  0
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 14  8  1  0  0  0  0
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M  END
>  <Mol_ID> (349)
364

>  <Formula> (349)
C19H21ClFNO3

>  <MolWeight> (349)
365.8263432

>  <Cat> (349)
S3005

>  <Name> (349)
Paroxetine HCl

>  <Synonyms> (349)
BRL-29060A, FG-7051

>  <Target> (349)
Serotonin Transporter

>  <Form> (349)
Hydrochloride

>  <CAS> (349)
78246-49-8

>  <URL> (349)
http://selleckchem.com/products/paroxetine-hcl.html

$$$$
Cisatracurium besylate.cdx
csChFnd80/12162516152D

 87 92  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (350)
365

>  <Formula> (350)
C65H82N2O18S2

>  <MolWeight> (350)
1243.47918

>  <Cat> (350)
S2113

>  <Name> (350)
Cisatracurium Besylate

>  <Synonyms> (350)
51W89

>  <Target> (350)
Adrenergic Receptor

>  <Form> (350)
Besylate

>  <CAS> (350)
96946-42-8

>  <URL> (350)
http://selleckchem.com/products/cisatracurium-besylate-nimbex.html

$$$$
IOX2.cdx
csChFnd80/12162516152D

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>  <Mol_ID> (351)
367

>  <Formula> (351)
C19H16N2O5

>  <MolWeight> (351)
352.34074

>  <Cat> (351)
S2919

>  <Name> (351)
IOX2

>  <Synonyms> (351)
JICL38

>  <Target> (351)
HIF

>  <Form> (351)
free base

>  <CAS> (351)
931398-72-0

>  <URL> (351)
http://selleckchem.com/products/iox2.html

$$$$
WZ 811.cdx
csChFnd80/12162516152D

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368

>  <Formula> (352)
C18H18N4

>  <MolWeight> (352)
290.36232

>  <Cat> (352)
S2912

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WZ811

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N/A

>  <Target> (352)
CXCR

>  <Form> (352)
free base

>  <CAS> (352)
55778-02-4

>  <URL> (352)
http://selleckchem.com/products/wz-811.html

$$$$
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csChFnd80/12162516152D

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M  END
>  <Mol_ID> (353)
369

>  <Formula> (353)
C21H17Cl3N4OS

>  <MolWeight> (353)
479.80988

>  <Cat> (353)
S2923

>  <Name> (353)
Salubrinal

>  <Synonyms> (353)
N/A

>  <Target> (353)
eIF,PERK

>  <Form> (353)
free base

>  <CAS> (353)
405060-95-9

>  <URL> (353)
http://selleckchem.com/products/salubrinal.html

$$$$
TAK 715.cdx
csChFnd80/12162516152D

 29 32  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (354)
370

>  <Formula> (354)
C24H21N3OS

>  <MolWeight> (354)
399.50804

>  <Cat> (354)
S2928

>  <Name> (354)
TAK-715

>  <Synonyms> (354)
N/A

>  <Target> (354)
p38 MAPK

>  <Form> (354)
free base

>  <CAS> (354)
303162-79-0

>  <URL> (354)
http://selleckchem.com/products/tak-715.html

$$$$
TDZD-8.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (355)
371

>  <Formula> (355)
C10H10N2O2S

>  <MolWeight> (355)
222.2636

>  <Cat> (355)
S2926

>  <Name> (355)
TDZD-8

>  <Synonyms> (355)
NP 01139

>  <Target> (355)
COVID-19,GSK-3

>  <Form> (355)
free base

>  <CAS> (355)
327036-89-5

>  <URL> (355)
http://selleckchem.com/products/tdzd-8.html

$$$$
Melatonin.cdx
csChFnd80/12162516152D

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>  <Mol_ID> (356)
372

>  <Formula> (356)
C13H16N2O2

>  <MolWeight> (356)
232.27834

>  <Cat> (356)
S1204

>  <Name> (356)
Melatonin (NSC 113928)

>  <Synonyms> (356)
NSC 56423, N-Acetyl-5-methoxytryptamine,NSC 113928,MT

>  <Target> (356)
Apoptosis related,ATF/CREB & c-Fos/c-Jun,Autophagy,COX,Mitophagy,MT Receptor

>  <Form> (356)
free base

>  <CAS> (356)
73-31-4

>  <URL> (356)
http://selleckchem.com/products/Melatonin.html

$$$$
Oxcarbazepine.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (357)
373

>  <Formula> (357)
C15H12N2O2

>  <MolWeight> (357)
252.26798

>  <Cat> (357)
S1391

>  <Name> (357)
Oxcarbazepine

>  <Synonyms> (357)
GP47680

>  <Target> (357)
Sodium Channel

>  <Form> (357)
free base

>  <CAS> (357)
28721-07-5

>  <URL> (357)
http://selleckchem.com/products/Oxcarbazepine.html

$$$$
H-89.cdx
csChFnd80/12162516152D

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>  <Mol_ID> (358)
374

>  <Formula> (358)
C20H22BrCl2N3O2S

>  <MolWeight> (358)
519.28258

>  <Cat> (358)
S1582

>  <Name> (358)
H 89 2HCl

>  <Synonyms> (358)
N/A

>  <Target> (358)
Autophagy,PKA,PKG,S6 Kinase

>  <Form> (358)
Dihydrochloride

>  <CAS> (358)
130964-39-5

>  <URL> (358)
http://selleckchem.com/products/H-89-dihydrochloride.html

$$$$
Pranlukast.cdx
csChFnd80/12162516152D

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    5.8488    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  7 11  2  0  0  0  0
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 13 14  1  0  0  0  0
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  4 17  1  0  0  0  0
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M  END
>  <Mol_ID> (359)
375

>  <Formula> (359)
C27H23N5O4

>  <MolWeight> (359)
481.50262

>  <Cat> (359)
S1829

>  <Name> (359)
Pranlukast

>  <Synonyms> (359)
ONO-1078,ono-rs-411

>  <Target> (359)
Immunology & Inflammation related

>  <Form> (359)
free base

>  <CAS> (359)
103177-37-3

>  <URL> (359)
http://selleckchem.com/products/pranlukast.html

$$$$
Erythromycin ethylsuccinate.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (360)
376

>  <Formula> (360)
C43H75NO16

>  <MolWeight> (360)
862.0527

>  <Cat> (360)
S4060

>  <Name> (360)
Erythromycin Ethylsuccinate

>  <Synonyms> (360)
N/A

>  <Target> (360)
Antibiotics,Bacterial

>  <Form> (360)
free base

>  <CAS> (360)
1264-62-6

>  <URL> (360)
http://selleckchem.com/products/erythromycin-ethylsuccinate.html

$$$$
MICROSUL (sulfamethizole).cdx
csChFnd80/12162516152D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (361)
377

>  <Formula> (361)
C9H10N4O2S2

>  <MolWeight> (361)
270.3313

>  <Cat> (361)
S1957

>  <Name> (361)
Sulfamethizole

>  <Synonyms> (361)
N/A

>  <Target> (361)
Bacterial

>  <Form> (361)
free base

>  <CAS> (361)
144-82-1

>  <URL> (361)
http://selleckchem.com/products/Sulfamethizole(Proklar).html

$$$$
Flunarizine dihydrochloride.cdx
csChFnd80/12162516152D

 32 33  0  0  0  0  0  0  0  0999 V2000
   10.1504    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6248    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8331    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0413    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2495    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9422    8.3854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.2495    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4620    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6744    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6744    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4620    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1631    4.1940    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    4.1940    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  8  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  1 24  1  0  0  0  0
 12 25  1  0  0  0  0
 23 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 23  1  0  0  0  0
M  END
>  <Mol_ID> (362)
378

>  <Formula> (362)
C26H28Cl2F2N2

>  <MolWeight> (362)
477.4167264

>  <Cat> (362)
S2030

>  <Name> (362)
Flunarizine 2HCl

>  <Synonyms> (362)
KW-3149, R14950

>  <Target> (362)
Calcium Channel

>  <Form> (362)
2HCl

>  <CAS> (362)
30484-77-6

>  <URL> (362)
http://selleckchem.com/products/flunarizine-dihydrochloride.html

$$$$
Bromhexine hydrochloride.cdx
csChFnd80/12162516152D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.6242    0.2576    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  3 17  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
>  <Mol_ID> (363)
379

>  <Formula> (363)
C14H21Br2ClN2

>  <MolWeight> (363)
412.59094

>  <Cat> (363)
S2060

>  <Name> (363)
Bromhexine HCl

>  <Synonyms> (363)
N/A

>  <Target> (363)
Others

>  <Form> (363)
HCl

>  <CAS> (363)
611-75-6

>  <URL> (363)
http://selleckchem.com/products/bromhexine-hydrochloride.html

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/12162516152D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.8909    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
  5 13  1  1  0  0  0
 10 14  1  1  0  0  0
  9 15  1  1  0  0  0
 14 16  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 17  1  0  0  0  0
 24 28  2  0  0  0  0
 26 29  1  1  0  0  0
 20 30  1  1  0  0  0
 17 16  1  6  0  0  0
M  END
>  <Mol_ID> (364)
380

>  <Formula> (364)
C24H36O5

>  <MolWeight> (364)
404.53964

>  <Cat> (364)
S2061

>  <Name> (364)
Lovastatin (MK-803)

>  <Synonyms> (364)
Mevinolin,Mevacor

>  <Target> (364)
Autophagy,HMG-CoA Reductase

>  <Form> (364)
free base

>  <CAS> (364)
75330-75-5

>  <URL> (364)
http://selleckchem.com/products/lovastatin-mevacor.html

$$$$
Atorvastatin calcium.cdx
csChFnd80/12162516152D

 83 88  0  0  0  0  0  0  0  0999 V2000
   19.4186    4.8013    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   18.7029    6.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7909    7.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5719    9.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6598    9.9061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4408   11.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5288   12.1698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3098   13.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3978   14.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1788   15.8163    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.7048   13.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8358   11.6681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9668    9.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (365)
381

>  <Formula> (365)
C66H68CaF2N4O10

>  <MolWeight> (365)
1155.3417264

>  <Cat> (365)
S2077

>  <Name> (365)
Atorvastatin Calcium

>  <Synonyms> (365)
N/A

>  <Target> (365)
Apoptosis related,Autophagy,HMG-CoA Reductase

>  <Form> (365)
Calcium

>  <CAS> (365)
134523-03-8

>  <URL> (365)
http://selleckchem.com/products/atorvastatin-calcium-lipitor.html

$$$$
Cleviprex.cdx
csChFnd80/12162516152D

 30 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (366)
382

>  <Formula> (366)
C21H23Cl2NO6

>  <MolWeight> (366)
456.31642

>  <Cat> (366)
S2080

>  <Name> (366)
Clevidipine Butyrate

>  <Synonyms> (366)
Cleviprex

>  <Target> (366)
Calcium Channel

>  <Form> (366)
free base

>  <CAS> (366)
167221-71-8

>  <URL> (366)
http://selleckchem.com/products/cleviprex-clevidipine.html

$$$$
Dexmedetomidine hydrochloride.cdx
csChFnd80/12162516152D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.6364    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    3.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4282    1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8024    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
  9 15  1  6  0  0  0
M  END
>  <Mol_ID> (367)
383

>  <Formula> (367)
C13H17ClN2

>  <MolWeight> (367)
236.74048

>  <Cat> (367)
S2090

>  <Name> (367)
Dexmedetomidine HCl

>  <Synonyms> (367)
(+)-Medetomidine Hydrochloride

>  <Target> (367)
Adrenergic Receptor

>  <Form> (367)
HCl

>  <CAS> (367)
145108-58-3

>  <URL> (367)
http://selleckchem.com/products/dexmedetomidine-hcl-precedex.html

$$$$
Bexarotene.cdx
csChFnd80/12162516152D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  2  1  0  0  0  0
 11 12  2  0  0  0  0
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 13  4  1  0  0  0  0
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 17 12  1  0  0  0  0
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 10 20  1  0  0  0  0
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 13 23  2  0  0  0  0
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 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (368)
384

>  <Formula> (368)
C24H28O2

>  <MolWeight> (368)
348.47792

>  <Cat> (368)
S2098

>  <Name> (368)
Bexarotene (LGD1069)

>  <Synonyms> (368)
Targretin

>  <Target> (368)
Retinoid Receptor

>  <Form> (368)
free base

>  <CAS> (368)
153559-49-0

>  <URL> (368)
http://selleckchem.com/products/bexarotene.html

$$$$
Gabexate mesylate.cdx
csChFnd80/12162516152D

 28 27  0  0  0  0  0  0  0  0999 V2000
   10.9161    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    5.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1328    8.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    8.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2840    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (369)
385

>  <Formula> (369)
C17H27N3O7S

>  <MolWeight> (369)
417.47718

>  <Cat> (369)
S2101

>  <Name> (369)
Gabexate Mesylate

>  <Synonyms> (369)
FOY

>  <Target> (369)
Serine Protease

>  <Form> (369)
Mesylate

>  <CAS> (369)
56974-61-9

>  <URL> (369)
http://selleckchem.com/products/gabexate-mesylate.html

$$$$
Rasagiline mesylate.cdx
csChFnd80/12162516152D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.9832    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3456    6.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6291    1.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4291    1.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    3.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
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 14 15  2  0  0  0  0
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M  END
>  <Mol_ID> (370)
386

>  <Formula> (370)
C13H17NO3S

>  <MolWeight> (370)
267.34398

>  <Cat> (370)
S2102

>  <Name> (370)
Rasagiline Mesylate

>  <Synonyms> (370)
TVP-1012,(R)-AGN1135 mesylate,TVP1012 mesylate

>  <Target> (370)
MAO

>  <Form> (370)
Mesylate

>  <CAS> (370)
161735-79-1

>  <URL> (370)
http://selleckchem.com/products/rasagiline-mesylate.html

$$$$
Dronedarone hydrochloride.cdx
csChFnd80/12162516152D

 40 41  0  0  0  0  0  0  0  0999 V2000
    3.6289    3.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    1.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2081    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    3.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.1165    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9100    1.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3009    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7009    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3984    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1770    5.6467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6430    7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2677    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2719    9.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6842    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8924    7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  8 15  1  0  0  0  0
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 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (371)
387

>  <Formula> (371)
C31H45ClN2O5S

>  <MolWeight> (371)
593.2174

>  <Cat> (371)
S2114

>  <Name> (371)
Dronedarone HCl

>  <Synonyms> (371)
SR33589

>  <Target> (371)
Calcium Channel,Potassium Channel,Sodium Channel

>  <Form> (371)
HCl

>  <CAS> (371)
141625-93-6

>  <URL> (371)
http://selleckchem.com/products/dronedarone-hcl-multaq.html

$$$$
Pazopanib.cdx
csChFnd80/12162516152D

 31 34  0  0  0  0  0  0  0  0999 V2000
   14.4663    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4663    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8912    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9792    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
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M  END
>  <Mol_ID> (372)
390

>  <Formula> (372)
C21H23N7O2S

>  <MolWeight> (372)
437.51802

>  <Cat> (372)
S3012

>  <Name> (372)
Pazopanib

>  <Synonyms> (372)
GW786034

>  <Target> (372)
Autophagy,Cathepsin B,c-Kit,CSF-1R,Cysteine Protease,FGFR,PDGFR,VEGFR

>  <Form> (372)
Free Base

>  <CAS> (372)
444731-52-6

>  <URL> (372)
http://selleckchem.com/products/pazopanib.html

$$$$
aspirin.cdx
csChFnd80/12162516152D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (373)
391

>  <Formula> (373)
C9H8O4

>  <MolWeight> (373)
180.15742

>  <Cat> (373)
S3017

>  <Name> (373)
Aspirin (NSC 27223)

>  <Synonyms> (373)
Acetylsalicylic acid, ASA

>  <Target> (373)
Autophagy,COX,Mitophagy

>  <Form> (373)
free base

>  <CAS> (373)
50-78-2

>  <URL> (373)
http://selleckchem.com/products/aspirin-acetylsalicylic-acid.html

$$$$
S.A.S.-500 (sulfasalazine).cdx
csChFnd80/12162516152D

 28 30  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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M  END
>  <Mol_ID> (374)
392

>  <Formula> (374)
C18H14N4O5S

>  <MolWeight> (374)
398.39256

>  <Cat> (374)
S1576

>  <Name> (374)
Sulfasalazine (NSC 667219)

>  <Synonyms> (374)
Azulfidine, Salazopyrin, Sulphasalazine, NSC 667219

>  <Target> (374)
Apoptosis related,Autophagy,COX,Ferroptosis,Immunology & Inflammation related,NF-¦ÊB,TGF-beta/Smad

>  <Form> (374)
free base

>  <CAS> (374)
599-79-1

>  <URL> (374)
http://selleckchem.com/products/Sulfasalazine(Azulfidine).html

$$$$
Apoptosis Activator II.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (375)
394

>  <Formula> (375)
C15H9Cl2NO2

>  <MolWeight> (375)
306.14346

>  <Cat> (375)
S2927

>  <Name> (375)
Apoptosis Activator 2

>  <Synonyms> (375)
N/A

>  <Target> (375)
Caspase

>  <Form> (375)
free base

>  <CAS> (375)
79183-19-0

>  <URL> (375)
http://selleckchem.com/products/apoptosis-activator-2.html

$$$$
Pifithrin-¦Á.cdx
csChFnd80/12162516152D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (376)
395

>  <Formula> (376)
C16H19BrN2OS

>  <MolWeight> (376)
367.30386

>  <Cat> (376)
S2929

>  <Name> (376)
Pifithrin-¦Á (PFT¦Á) HBr

>  <Synonyms> (376)
Pifithrin-¦Á hydrobromide

>  <Target> (376)
AhR,Autophagy,p53

>  <Form> (376)
HBr

>  <CAS> (376)
63208-82-2

>  <URL> (376)
http://selleckchem.com/products/pifithrin-alpha.html

$$$$
aicar.cdx
csChFnd80/12162516152D

 18 19  0  0  0  0  0  0  0  0999 V2000
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    5.0274    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  9  1  6  0  0  0
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 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (377)
396

>  <Formula> (377)
C9H14N4O5

>  <MolWeight> (377)
258.23126

>  <Cat> (377)
S1802

>  <Name> (377)
AICAR (Acadesine)

>  <Synonyms> (377)
NSC105823, AICA Riboside

>  <Target> (377)
AMPK,Mitophagy

>  <Form> (377)
free base

>  <CAS> (377)
2627-69-2

>  <URL> (377)
http://selleckchem.com/products/Acadesine.html

$$$$
PF-04708671.cdx
csChFnd80/12162516152D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (378)
397

>  <Formula> (378)
C19H21F3N6

>  <MolWeight> (378)
390.4054496

>  <Cat> (378)
S2163

>  <Name> (378)
PF-4708671

>  <Synonyms> (378)
N/A

>  <Target> (378)
Autophagy,S6 Kinase

>  <Form> (378)
free base

>  <CAS> (378)
1255517-76-0

>  <URL> (378)
http://selleckchem.com/products/pf-4708671.html

$$$$
PF-06405761.cdx
csChFnd80/12162516152D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (379)
398

>  <Formula> (379)
C16H17N3O4S

>  <MolWeight> (379)
347.38888

>  <Cat> (379)
S1216

>  <Name> (379)
PFI-1 (PF-6405761)

>  <Synonyms> (379)
N/A

>  <Target> (379)
Epigenetic Reader Domain

>  <Form> (379)
free base

>  <CAS> (379)
1403764-72-6

>  <URL> (379)
http://selleckchem.com/products/pfl-1.html

$$$$
Lithocholic acid.cdx
csChFnd80/12162516152D

 31 34  0  0  0  0  0  0  0  0999 V2000
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    9.3830    4.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    2.7869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8645    4.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0587    6.6400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6333    1.3796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4131    3.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    4.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4273    6.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1296    7.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3124    5.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    1.3796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6864    6.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5770    5.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1646    7.3712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2776    2.0890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629    4.1886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317    2.0890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2681    6.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 31  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 29  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  1  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  6  0  0  0
 14 19  1  0  0  0  0
 14 30  1  1  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  6  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (380)
400

>  <Formula> (380)
C24H40O3

>  <MolWeight> (380)
376.5726

>  <Cat> (380)
S4003

>  <Name> (380)
Lithocholic acid

>  <Synonyms> (380)
N/A

>  <Target> (380)
FXR

>  <Form> (380)
free base

>  <CAS> (380)
434-13-9

>  <URL> (380)
http://selleckchem.com/products/lithocholic-acid.html

$$$$
BENEMID (probenecid).cdx
csChFnd80/12162516152D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.0411    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.9100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    4.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (381)
401

>  <Formula> (381)
C13H19NO4S

>  <MolWeight> (381)
285.35926

>  <Cat> (381)
S4022

>  <Name> (381)
Probenecid

>  <Synonyms> (381)
Benemid

>  <Target> (381)
Taste Receptor,TRP Channel

>  <Form> (381)
free base

>  <CAS> (381)
57-66-9

>  <URL> (381)
http://selleckchem.com/products/probenecid-benemid.html

$$$$
JNK-IN-8.cdx
csChFnd80/12162516152D

 38 41  0  0  0  0  0  0  0  0999 V2000
   10.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1000    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 19 24  1  0  0  0  0
 16 17  1  0  0  0  0
 13 16  1  0  0  0  0
 12 29  1  0  0  0  0
  9 10  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 31 35  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 34 36  1  0  0  0  0
 30 31  1  0  0  0  0
  4 30  1  0  0  0  0
M  END
>  <Mol_ID> (382)
402

>  <Formula> (382)
C29H29N7O2

>  <MolWeight> (382)
507.58626

>  <Cat> (382)
S4901

>  <Name> (382)
JNK-IN-8

>  <Synonyms> (382)
JNK Inhibitor XVI

>  <Target> (382)
JNK

>  <Form> (382)
free base

>  <CAS> (382)
1410880-22-6

>  <URL> (382)
http://selleckchem.com/products/jnk-in-8.html

$$$$
SN-38.cdx
csChFnd80/12162516152D

 29 33  0  0  0  0  0  0  0  0999 V2000
    6.0313    4.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3587    4.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313    5.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320    3.8835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1892    5.2943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9238    2.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320    6.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3930    6.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    4.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5854    5.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3198    2.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    5.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320    8.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    3.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1458    3.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4161    6.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8802    1.4404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4234    6.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098    8.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    4.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5467    3.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2763    1.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    5.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1070    2.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8416    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5279    1.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5178    0.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5414    2.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 17 27  1  6  0  0  0
 17 28  1  1  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (383)
403

>  <Formula> (383)
C22H20N2O5

>  <MolWeight> (383)
392.4046

>  <Cat> (383)
S4908

>  <Name> (383)
SN-38

>  <Synonyms> (383)
NK012

>  <Target> (383)
ADC Cytotoxin,Autophagy,Topoisomerase

>  <Form> (383)
free base

>  <CAS> (383)
86639-52-3

>  <URL> (383)
http://selleckchem.com/products/sn-38.html

$$$$
Guanidine HCl.cdx
csChFnd80/12162516152D

  5  3  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6677    1.6976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
M  END
>  <Mol_ID> (384)
404

>  <Formula> (384)
CH6ClN3

>  <MolWeight> (384)
95.53144

>  <Cat> (384)
S4070

>  <Name> (384)
Guanidine HCl

>  <Synonyms> (384)
Aminoformamidine HCl

>  <Target> (384)
Others

>  <Form> (384)
Hydrochloride

>  <CAS> (384)
50-01-1

>  <URL> (384)
http://selleckchem.com/products/guanidine-aminoformamidine-hcl.html

$$$$
OCUSULF-10 (sulfacetamide sodium).cdx
csChFnd80/12162516152D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.4330    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    7.2620    3.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  2  0  0  0  0
M  END
>  <Mol_ID> (385)
405

>  <Formula> (385)
C8H9N2NaO3S

>  <MolWeight> (385)
236.22343

>  <Cat> (385)
S4081

>  <Name> (385)
Sulfacetamide Sodium

>  <Synonyms> (385)
N/A

>  <Target> (385)
Anti-infection,Autophagy

>  <Form> (385)
Sodium Salt

>  <CAS> (385)
127-56-0

>  <URL> (385)
http://selleckchem.com/products/sulfacetamide-sodium.html

$$$$
sodium phenylbutyrate.cdx
csChFnd80/12162516152D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  4  6  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (386)
406

>  <Formula> (386)
C10H11NaO2

>  <MolWeight> (386)
186.18291

>  <Cat> (386)
S4125

>  <Name> (386)
Sodium Phenylbutyrate

>  <Synonyms> (386)
4-PBA, 4-Phenylbutyric acid, NaPB

>  <Target> (386)
HDAC

>  <Form> (386)
Sodium Salt

>  <CAS> (386)
1716-12-7

>  <URL> (386)
http://selleckchem.com/products/sodium-phenylbutyrate.html

$$$$
RIMADYL (carprofen).cdx
csChFnd80/12162516152D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0942    4.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5247    5.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324    5.5621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4865    4.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3094    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7400    6.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3476    6.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6969    5.2699    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  4  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (387)
407

>  <Formula> (387)
C15H12ClNO2

>  <MolWeight> (387)
273.71428

>  <Cat> (387)
S4136

>  <Name> (387)
Carprofen

>  <Synonyms> (387)
N/A

>  <Target> (387)
COX

>  <Form> (387)
free base

>  <CAS> (387)
53716-49-7

>  <URL> (387)
http://selleckchem.com/products/carprofen.html

$$$$
penfluridol.cdx
csChFnd80/12162516152D

 36 39  0  0  0  0  0  0  0  0999 V2000
    4.2106    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6363    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3050    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3050    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2540    8.5829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7379    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7379    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    9.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4138    7.2747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2747    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6393   10.9563    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1543    8.9649    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6307   10.4273    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8321    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5449    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9337    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6465    4.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0352    4.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9337    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7480    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7480    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6465    2.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5449    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1369    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1369    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9337    1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8321    2.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8572    4.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5449    1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2387    4.8794    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7955    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
 28 32  1  0  0  0  0
 29 33  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <Mol_ID> (388)
408

>  <Formula> (388)
C28H27ClF5NO

>  <MolWeight> (388)
523.965096

>  <Cat> (388)
S4151

>  <Name> (388)
Penfluridol

>  <Synonyms> (388)
TLP-607,R-16341

>  <Target> (388)
Dopamine Receptor

>  <Form> (388)
free base

>  <CAS> (388)
26864-56-2

>  <URL> (388)
http://selleckchem.com/products/penfluridol.html

$$$$
Sulfaguanidine.cdx
csChFnd80/12162516152D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.4000    4.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6089    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896    3.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    3.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251    2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    7.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    9.1089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    7.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (389)
409

>  <Formula> (389)
C7H10N4O2S

>  <MolWeight> (389)
214.2449

>  <Cat> (389)
S4175

>  <Name> (389)
Sulfaguanidine

>  <Synonyms> (389)
N/A

>  <Target> (389)
Anti-infection

>  <Form> (389)
free base

>  <CAS> (389)
57-67-0

>  <URL> (389)
http://selleckchem.com/products/sulfaguanidine.html

$$$$
Bergapten.cdx
csChFnd80/12162516152D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  2  0  0  0  0
M  END
>  <Mol_ID> (390)
410

>  <Formula> (390)
C12H8O4

>  <MolWeight> (390)
216.18952

>  <Cat> (390)
S4239

>  <Name> (390)
Bergapten

>  <Synonyms> (390)
N/A

>  <Target> (390)
DNA/RNA Synthesis

>  <Form> (390)
free base

>  <CAS> (390)
484-20-8

>  <URL> (390)
http://selleckchem.com/products/bergapten.html

$$$$
Cepharanthine.cdx
csChFnd80/12162516152D

 47 54  0  0  0  0  0  0  0  0999 V2000
    6.4205    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4205    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6329    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8453    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8453    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6329    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    6.9927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2702    7.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4827    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2122    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4784    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 10  5  1  0  0  0  0
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 31 26  1  0  0  0  0
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 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
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 38 33  1  0  0  0  0
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 38 40  1  0  0  0  0
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 47 43  1  0  0  0  0
 41 19  1  0  0  0  0
 33 32  1  6  0  0  0
M  END
>  <Mol_ID> (391)
411

>  <Formula> (391)
C37H38N2O6

>  <MolWeight> (391)
606.70742

>  <Cat> (391)
S4238

>  <Name> (391)
Cepharanthine

>  <Synonyms> (391)
NSC-623442

>  <Target> (391)
TNF-alpha

>  <Form> (391)
free base

>  <CAS> (391)
481-49-2

>  <URL> (391)
http://selleckchem.com/products/cepharanthine.html

$$$$
Nicardipine hydrochloride.cdx
csChFnd80/12162516152D

 36 37  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.9167    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8371    4.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    7.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5071    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9320    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    4.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7196    5.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5071    4.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.1094    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 12  7  1  0  0  0  0
  1 13  1  0  0  0  0
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  2 17  1  0  0  0  0
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 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (392)
412

>  <Formula> (392)
C26H30ClN3O6

>  <MolWeight> (392)
515.9859

>  <Cat> (392)
S4181

>  <Name> (392)
Nicardipine HCl

>  <Synonyms> (392)
RS-69216,YC-93

>  <Target> (392)
ADC Cytotoxin,Calcium Channel

>  <Form> (392)
Hydrochloride

>  <CAS> (392)
54527-84-3

>  <URL> (392)
http://selleckchem.com/products/nicardipine-hcl.html

$$$$
b-AP15.cdx
csChFnd80/12162516152D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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  2  9  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16  8  1  0  0  0  0
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 21 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (393)
413

>  <Formula> (393)
C22H17N3O6

>  <MolWeight> (393)
419.38688

>  <Cat> (393)
S4920

>  <Name> (393)
b-AP15

>  <Synonyms> (393)
NSC687852

>  <Target> (393)
DUB

>  <Form> (393)
free base

>  <CAS> (393)
1009817-63-3

>  <URL> (393)
http://selleckchem.com/products/b-ap15.html

$$$$
Esmolol hydrochloride.cdx
csChFnd80/12162516152D

 22 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4955    4.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.9049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9204    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    9.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8065    1.4793    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (394)
414

>  <Formula> (394)
C16H26ClNO4

>  <MolWeight> (394)
331.83494

>  <Cat> (394)
S4100

>  <Name> (394)
Esmolol HCl

>  <Synonyms> (394)
ASL8052

>  <Target> (394)
Adrenergic Receptor

>  <Form> (394)
Hydrochloride

>  <CAS> (394)
81161-17-3

>  <URL> (394)
http://selleckchem.com/products/esmolol-hcl.html

$$$$
Cysteamine HCl.cdx
csChFnd80/12162516152D

  5  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5143    0.6732    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
>  <Mol_ID> (395)
415

>  <Formula> (395)
C2H8ClNS

>  <MolWeight> (395)
113.60962

>  <Cat> (395)
S4206

>  <Name> (395)
Cysteamine HCl

>  <Synonyms> (395)
Mercaptamine

>  <Target> (395)
Antioxidant

>  <Form> (395)
Hydrochloride

>  <CAS> (395)
156-57-0

>  <URL> (395)
http://selleckchem.com/products/cysteamine-hcl.html

$$$$
mevastatin.cdx
csChFnd80/12162516152D

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.7009    8.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    7.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    9.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0604    9.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6405    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    3.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  6  0  0  0
  7  4  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  1  0  0  0
 18  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 10  1  0  0  0  0
 15 10  1  0  0  0  0
 10 29  1  1  0  0  0
 11 14  1  6  0  0  0
 23 11  1  0  0  0  0
 12 14  1  0  0  0  0
 20 12  2  0  0  0  0
 22 12  1  0  0  0  0
 16 13  1  0  0  0  0
 21 13  2  0  0  0  0
 15 18  1  1  0  0  0
 19 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 19 25  1  1  0  0  0
 24 21  1  0  0  0  0
 26 22  1  0  0  0  0
 22 27  1  1  0  0  0
 23 24  1  0  0  0  0
 28 26  1  0  0  0  0
M  END
>  <Mol_ID> (396)
416

>  <Formula> (396)
C23H34O5

>  <MolWeight> (396)
390.51306

>  <Cat> (396)
S4223

>  <Name> (396)
Mevastatin

>  <Synonyms> (396)
ML-236B,Compactin

>  <Target> (396)
HMG-CoA Reductase

>  <Form> (396)
free base

>  <CAS> (396)
73573-88-3

>  <URL> (396)
http://selleckchem.com/products/mevastatin.html

$$$$
Latrepirdine.cdx
csChFnd80/12162516152D

 26 27  0  0  0  0  0  0  0  0999 V2000
   12.0379    7.6833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1705    8.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7379    9.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3378    9.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4013   10.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0365   10.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992    9.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9052    8.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6748   10.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5400    8.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0441   10.5870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0379    6.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0337    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2462    1.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4585    2.0952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054   11.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9777   11.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7227   24.9738    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   24.9738    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 13  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 20 22  1  0  0  0  0
 15 17  1  0  0  0  0
  1 14  1  0  0  0  0
  6 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (397)
418

>  <Formula> (397)
C21H27Cl2N3

>  <MolWeight> (397)
392.36518

>  <Cat> (397)
S1245

>  <Name> (397)
Latrepirdine 2HCl

>  <Synonyms> (397)
N/A

>  <Target> (397)
5-HT Receptor,GluR,Histamine Receptor

>  <Form> (397)
Dihydrochloride

>  <CAS> (397)
97657-92-6

>  <URL> (397)
http://selleckchem.com/products/Dimebon.html

$$$$
Aloe-emodin.cdx
csChFnd80/12162516152D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
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 10 17  2  0  0  0  0
  6 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (398)
419

>  <Formula> (398)
C15H10O5

>  <MolWeight> (398)
270.2369

>  <Cat> (398)
S2259

>  <Name> (398)
Aloe-emodin

>  <Synonyms> (398)
NSC 38628, Rhabarberone

>  <Target> (398)
IFN

>  <Form> (398)
free base

>  <CAS> (398)
481-72-1

>  <URL> (398)
http://selleckchem.com/products/Aloe-emodin.html

$$$$
VX-745.cdx
csChFnd80/12162516152D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.7976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (399)
420

>  <Formula> (399)
C19H9Cl2F2N3OS

>  <MolWeight> (399)
436.2620664

>  <Cat> (399)
S1458

>  <Name> (399)
Neflamapimod (VX-745)

>  <Synonyms> (399)
N/A

>  <Target> (399)
p38 MAPK

>  <Form> (399)
free base

>  <CAS> (399)
209410-46-8

>  <URL> (399)
http://selleckchem.com/products/VX-745.html

$$$$
untitled.cdx
csChFnd80/12162516152D

 23 26  0  0  0  0  0  0  0  0999 V2000
    4.2572    1.2898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  2  0  0  0  0
 12 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
  5  8  1  1  0  0  0
  1 23  1  6  0  0  0
  2 22  1  6  0  0  0
M  END
>  <Mol_ID> (400)
421

>  <Formula> (400)
C13H16N6O4

>  <MolWeight> (400)
320.30394

>  <Cat> (400)
S1117

>  <Name> (400)
Triciribine (NSC 154020)

>  <Synonyms> (400)
VD-0002, vqd-002, API-2, TCN

>  <Target> (400)
Akt,DNA/RNA Synthesis,HIV

>  <Form> (400)
free base

>  <CAS> (400)
35943-35-2

>  <URL> (400)
http://selleckchem.com/products/Triciribine.html

$$$$
quinacrine dihydrochloride.cdx
csChFnd80/12162516152D

 30 30  0  0  0  0  0  0  0  0999 V2000
    9.0535    2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2802    2.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2639    4.9180    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   11.4805    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7237    2.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6386    0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4335    2.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2639    6.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4753    4.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7120    0.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9359    2.7897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4757    7.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1521    2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993    0.0467    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   12.6878    9.1182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6878   10.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9000    8.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9000   11.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1122    9.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7543   22.2425    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.2425    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
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 11 17  2  0  0  0  0
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 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
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 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (401)
422

>  <Formula> (401)
C23H32Cl3N3O

>  <MolWeight> (401)
472.87868

>  <Cat> (401)
S4255

>  <Name> (401)
Quinacrine 2HCl

>  <Synonyms> (401)
Quinacrine dihydrochloride

>  <Target> (401)
Phospholipase (e.g. PLA)

>  <Form> (401)
Dihydrochloride

>  <CAS> (401)
69-05-6

>  <URL> (401)
http://selleckchem.com/products/quinacrine-2hcl.html

$$$$
Pifithrin-¦Ì.cdx
csChFnd80/12162516152D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    5.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    5.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (402)
423

>  <Formula> (402)
C8H7NO2S

>  <MolWeight> (402)
181.21168

>  <Cat> (402)
S2930

>  <Name> (402)
Pifithrin-¦Ì

>  <Synonyms> (402)
NSC 303580, PFT¦Ì, 2-Phenylethynesulfonamide

>  <Target> (402)
Autophagy,HSP (HSP90),p53

>  <Form> (402)
free base

>  <CAS> (402)
64984-31-2

>  <URL> (402)
http://selleckchem.com/products/pifithrin-u.html

$$$$
spironolactone.cdx
csChFnd80/12162516152D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    6.2976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  6  0  0  0
 12 22  1  1  0  0  0
  9 23  1  1  0  0  0
  5 24  1  1  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
  2 27  2  0  0  0  0
  8 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 19 32  2  0  0  0  0
M  END
>  <Mol_ID> (403)
424

>  <Formula> (403)
C24H32O4S

>  <MolWeight> (403)
416.57348

>  <Cat> (403)
S4054

>  <Name> (403)
Spironolactone

>  <Synonyms> (403)
N/A

>  <Target> (403)
Androgen Receptor

>  <Form> (403)
free base

>  <CAS> (403)
52-01-7

>  <URL> (403)
http://selleckchem.com/products/spironolactone.html

$$$$
Taxifolin (Dihydroquercetin).cdx
csChFnd80/12162516152D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 14 16  2  0  0  0  0
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 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (404)
425

>  <Formula> (404)
C15H12O7

>  <MolWeight> (404)
304.25158

>  <Cat> (404)
S2366

>  <Name> (404)
Taxifolin (Dihydroquercetin)

>  <Synonyms> (404)
N/A

>  <Target> (404)
VEGFR

>  <Form> (404)
free base

>  <CAS> (404)
480-18-2

>  <URL> (404)
http://selleckchem.com/products/Taxifolin(Dihydroquercetin).html

$$$$
Tamibarotene.cdx
csChFnd80/12162516152D

 26 28  0  0  0  0  0  0  0  0999 V2000
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  1  3  1  0  0  0  0
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  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
 10 11  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 20  2  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (405)
426

>  <Formula> (405)
C22H25NO3

>  <MolWeight> (405)
351.4388

>  <Cat> (405)
S4260

>  <Name> (405)
Tamibarotene

>  <Synonyms> (405)
Am 80

>  <Target> (405)
Retinoid Receptor

>  <Form> (405)
free base

>  <CAS> (405)
94497-51-5

>  <URL> (405)
http://selleckchem.com/products/tamibarotene.html

$$$$
TTNPB.cdx
csChFnd80/12162516152D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157    4.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1092    4.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1092    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    5.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    5.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    5.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    5.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    7.3590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
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 18 19  2  0  0  0  0
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 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (406)
427

>  <Formula> (406)
C24H28O2

>  <MolWeight> (406)
348.47792

>  <Cat> (406)
S4627

>  <Name> (406)
TTNPB (Arotinoid Acid)

>  <Synonyms> (406)
Ro 13-7410, AGN-191183

>  <Target> (406)
Retinoid Receptor

>  <Form> (406)
free base

>  <CAS> (406)
71441-28-6

>  <URL> (406)
http://selleckchem.com/products/ttnpb-arotinoid-acid.html

$$$$
Vinorelbine tartrate.cdx
csChFnd80/12162516152D

 79 85  0  0  0  0  0  0  0  0999 V2000
    6.7339    8.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7339    7.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9463    6.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1587    7.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1587    8.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9463    9.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4902    7.1539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3131    8.2866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4902    9.4192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9213    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7055    8.4329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.4520   10.8445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.1197   11.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6755    9.6389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8395   10.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4069   12.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6749    9.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3725   10.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7676   10.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3725   12.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0055    7.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0384    9.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    0.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1542    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (407)
428

>  <Formula> (407)
C53H66N4O20

>  <MolWeight> (407)
1079.10594

>  <Cat> (407)
S4269

>  <Name> (407)
Vinorelbine ditartrate (KW-2307)

>  <Synonyms> (407)
Nor-5'-anhydrovinblastine ditartrate,KW-2307

>  <Target> (407)
Apoptosis related,Autophagy,Microtubule Associated

>  <Form> (407)
ditartrate

>  <CAS> (407)
125317-39-7

>  <URL> (407)
http://selleckchem.com/products/vinorelbine-tartrate.html

$$$$
Tenovin-6 HCl.cdx
csChFnd80/12162516152D

 33 33  0  0  0  0  0  0  0  0999 V2000
    6.0706    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6283    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7786    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0532    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8407    7.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8528    1.3085    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
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 13 18  2  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
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 20 25  2  0  0  0  0
 19 20  1  0  0  0  0
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 24 26  1  0  0  0  0
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 11 13  1  0  0  0  0
  9 10  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (408)
429

>  <Formula> (408)
C25H35ClN4O2S

>  <MolWeight> (408)
491.089

>  <Cat> (408)
S4900

>  <Name> (408)
Tenovin-6

>  <Synonyms> (408)
N/A

>  <Target> (408)
Dehydrogenase,p53,Sirtuin

>  <Form> (408)
free base

>  <CAS> (408)
1011557-82-6

>  <URL> (408)
http://selleckchem.com/products/tenovin-6.html

$$$$
Vincristine Sulfate.cdx
csChFnd80/12162516152D

 68 75  0  0  0  0  0  0  0  0999 V2000
    5.3471    4.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3371    3.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6894    3.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0517    5.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0618    6.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7095    5.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995    3.9626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8635    2.9336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9515    3.8146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4498    5.1217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4397    6.1116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8041    7.3590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4214    7.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2024    5.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3422   11.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   11.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6520   10.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0043   10.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5167    8.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0167    9.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6690    9.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6590   10.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7652    6.0777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8906    8.8479    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.1030    9.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5383    8.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2529    7.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  1  7  1  0  0  0  0
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  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  1  0  0  0
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 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
 16 20  1  0  0  0  0
 10 21  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  2  0  0  0  0
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 21 25  1  0  0  0  0
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 12 34  1  6  0  0  0
 16 35  1  6  0  0  0
 35 36  1  0  0  0  0
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 37 38  1  0  0  0  0
 37 39  1  1  0  0  0
 39 40  1  0  0  0  0
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 38 43  2  0  0  0  0
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 45 46  1  0  0  0  0
 46 38  1  0  0  0  0
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 47 48  2  0  0  0  0
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 49 50  2  0  0  0  0
 50 45  1  0  0  0  0
 43 51  1  0  0  0  0
 51 52  1  0  0  0  0
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 37 54  1  0  0  0  0
 54 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 55  1  0  0  0  0
 53 57  1  0  0  0  0
 55 58  1  0  0  0  0
 57 59  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  1  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 55 63  1  6  0  0  0
 64 65  2  0  0  0  0
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 64 67  1  0  0  0  0
 64 68  1  0  0  0  0
M  END
>  <Mol_ID> (409)
430

>  <Formula> (409)
C46H58N4O14S

>  <MolWeight> (409)
923.03612

>  <Cat> (409)
S1241

>  <Name> (409)
Vincristine (NSC-67574) sulfate

>  <Synonyms> (409)
Leurocristine, Oncovin, NSC-67574, 22-Oxovincaleukoblastine

>  <Target> (409)
Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,Microtubule Associated

>  <Form> (409)
free base

>  <CAS> (409)
2068-78-2

>  <URL> (409)
http://selleckchem.com/products/Vincristine-Sulfate.html

$$$$
Refametinib (RDEA119, Bay 86-9766) .cdx
csChFnd80/12162516152D

 31 33  0  0  0  0  0  0  0  0999 V2000
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 30 15  1  0  0  0  0
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M  END
>  <Mol_ID> (410)
431

>  <Formula> (410)
C19H20F3IN2O5S

>  <MolWeight> (410)
572.3371796

>  <Cat> (410)
S1089

>  <Name> (410)
Refametinib (RDEA119)

>  <Synonyms> (410)
Bay 86-9766

>  <Target> (410)
MEK

>  <Form> (410)
free base

>  <CAS> (410)
923032-37-5

>  <URL> (410)
http://selleckchem.com/products/refametinib-rdea119-bay86-9766.html

$$$$
Dicoumarol.cdx
csChFnd80/12162516152D

 25 28  0  0  0  0  0  0  0  0999 V2000
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   12.2721    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7510    4.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8511    5.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4723    5.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7149    4.7760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 10  5  1  0  0  0  0
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 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (411)
432

>  <Formula> (411)
C19H12O6

>  <MolWeight> (411)
336.29498

>  <Cat> (411)
S4299

>  <Name> (411)
Dicoumarol

>  <Synonyms> (411)
Dicumarol

>  <Target> (411)
PDHK

>  <Form> (411)
free base

>  <CAS> (411)
66-76-2

>  <URL> (411)
http://selleckchem.com/products/dicoumarol.html

$$$$
Procainamide hydrochloride.cdx
csChFnd80/12162516152D

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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (412)
433

>  <Formula> (412)
C13H22ClN3O

>  <MolWeight> (412)
271.78628

>  <Cat> (412)
S4294

>  <Name> (412)
Procainamide HCl

>  <Synonyms> (412)
N/A

>  <Target> (412)
DNA Methyltransferase,Sodium Channel

>  <Form> (412)
Hydrochloride

>  <CAS> (412)
614-39-1

>  <URL> (412)
http://selleckchem.com/products/procainamide-hcl.html

$$$$
Mefloquine hydrochloride.cdx
csChFnd80/12162516152D

 28 29  0  0  0  0  0  0  0  0999 V2000
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 11  6  1  0  0  0  0
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 27 22  1  0  0  0  0
 22 28  1  6  0  0  0
M  END
>  <Mol_ID> (413)
434

>  <Formula> (413)
C17H17ClF6N2O

>  <MolWeight> (413)
414.7730992

>  <Cat> (413)
S4420

>  <Name> (413)
Mefloquine HCl

>  <Synonyms> (413)
Mefloquin hydrochloride

>  <Target> (413)
Anti-infection

>  <Form> (413)
Hydrochloride

>  <CAS> (413)
51773-92-3

>  <URL> (413)
http://selleckchem.com/products/mefloquine-hcl.html

$$$$
Aliskiren hemifumarate.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (414)
435

>  <Formula> (414)
C64H110N6O16

>  <MolWeight> (414)
1219.5888

>  <Cat> (414)
S2199

>  <Name> (414)
Aliskiren Hemifumarate

>  <Synonyms> (414)
CGP 60536 hemifumarate, CGP60536B hemifumarate, SPP 100 hemifumarate

>  <Target> (414)
RAAS

>  <Form> (414)
fumarate salt

>  <CAS> (414)
173334-58-2

>  <URL> (414)
http://selleckchem.com/products/Aliskiren-hemifumarate.html

$$$$
BIBW2992 (Afatinib).cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (415)
436

>  <Formula> (415)
C24H25ClFN5O3

>  <MolWeight> (415)
485.9384032

>  <Cat> (415)
S1011

>  <Name> (415)
Afatinib (BIBW2992)

>  <Synonyms> (415)
BIBW2992

>  <Target> (415)
Autophagy,EGFR,HER2

>  <Form> (415)
Free Base

>  <CAS> (415)
850140-72-6

>  <URL> (415)
http://selleckchem.com/products/BIBW2992.html

$$$$
PROGRAF (tacrolimus).cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (416)
437

>  <Formula> (416)
C44H69NO12

>  <MolWeight> (416)
804.01816

>  <Cat> (416)
S5003

>  <Name> (416)
Tacrolimus (FK506)

>  <Synonyms> (416)
FK506, FR900506, Fujimycin, Prograf

>  <Target> (416)
Autophagy,FKBP,phosphatase

>  <Form> (416)
free base

>  <CAS> (416)
104987-11-3

>  <URL> (416)
http://selleckchem.com/products/FK-506-(Tacrolimus).html

$$$$
Temsirolimus.cdx
csChFnd80/12162516152D

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   14.2517    2.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4106    1.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6703    1.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3435   12.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3304    8.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4958    7.7416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0759    7.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7532    8.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5720    5.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4828    4.1715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6481    3.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1565    5.7184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9867    6.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8275    6.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2282    3.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5178    3.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3565    4.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4727    0.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9394    1.2887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
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  9 11  1  1  0  0  0
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 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
  1 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
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  1 27  1  6  0  0  0
 27 28  1  0  0  0  0
 29 28  1  1  0  0  0
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  5 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 29  1  0  0  0  0
  2 34  1  6  0  0  0
 28 35  2  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
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 54 55  2  0  0  0  0
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 26 57  2  0  0  0  0
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 58 60  1  1  0  0  0
 58 61  1  0  0  0  0
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 72 73  1  6  0  0  0
M  END
>  <Mol_ID> (417)
439

>  <Formula> (417)
C56H87NO16

>  <MolWeight> (417)
1030.28708

>  <Cat> (417)
S1044

>  <Name> (417)
Temsirolimus (CCI-779)

>  <Synonyms> (417)
NSC 683864,CCI-779

>  <Target> (417)
Apoptosis related,Autophagy,mTOR

>  <Form> (417)
free base

>  <CAS> (417)
162635-04-3

>  <URL> (417)
http://selleckchem.com/products/Temsirolimus.html

$$$$
ENMD-2076 L-(+)-Tartaric acid.cdx
csChFnd80/12162516152D

 38 40  0  0  0  0  0  0  0  0999 V2000
    3.5666   10.9845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6992   12.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3298   13.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298   12.0249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.8564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.6613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7623   14.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
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  4 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
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 35 37  2  0  0  0  0
 31 38  1  6  0  0  0
M  END
>  <Mol_ID> (418)
440

>  <Formula> (418)
C25H31N7O6

>  <MolWeight> (418)
525.55694

>  <Cat> (418)
S2018

>  <Name> (418)
ENMD-2076 L-(+)-Tartaric acid

>  <Synonyms> (418)
N/A

>  <Target> (418)
Aurora Kinase,FLT3,VEGFR

>  <Form> (418)
free base

>  <CAS> (418)
1291074-87-7

>  <URL> (418)
http://selleckchem.com/products/enmd-2076-l-tartaric-acid.html

$$$$
levobupivacaine hydrochloride.cdx
csChFnd80/12162516152D

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  2  0  0  0  0
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 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (419)
441

>  <Formula> (419)
C18H29ClN2O

>  <MolWeight> (419)
324.88866

>  <Cat> (419)
S4061

>  <Name> (419)
Levobupivacaine HCl

>  <Synonyms> (419)
(S)-(-)-Bupivacaine HCl

>  <Target> (419)
Sodium Channel

>  <Form> (419)
Hydrochloride

>  <CAS> (419)
27262-48-2

>  <URL> (419)
http://selleckchem.com/products/lvobupivacaine-hcl.html

$$$$
PF-2341066.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (420)
442

>  <Formula> (420)
C21H22Cl2FN5O

>  <MolWeight> (420)
450.3366832

>  <Cat> (420)
S1068

>  <Name> (420)
Crizotinib (PF-02341066)

>  <Synonyms> (420)
PF-02341066

>  <Target> (420)
ALK,Autophagy,c-Met,ROS1

>  <Form> (420)
free base

>  <CAS> (420)
877399-52-5

>  <URL> (420)
http://selleckchem.com/products/PF-2341066.html

$$$$
S4002.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (421)
443

>  <Formula> (421)
C16H20F6N5O6P

>  <MolWeight> (421)
523.3240802

>  <Cat> (421)
S4002

>  <Name> (421)
Sitagliptin phosphate monohydrate

>  <Synonyms> (421)
MK-0431

>  <Target> (421)
DPP

>  <Form> (421)
phosphate &monohydrate

>  <CAS> (421)
654671-77-9

>  <URL> (421)
https://www.selleckchem.com/products/sitagliptin-phosphate-monohydrate.html

$$$$
Gossypol-a ceticacid.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (422)
445

>  <Formula> (422)
C32H34O10

>  <MolWeight> (422)
578.60636

>  <Cat> (422)
S2303

>  <Name> (422)
Gossypol Acetate

>  <Synonyms> (422)
Gossypol Acetic acid, Pogosin, AT101

>  <Target> (422)
Dehydrogenase

>  <Form> (422)
Acetate

>  <CAS> (422)
12542-36-8

>  <URL> (422)
https://www.selleckchem.com/products/gossypol-acetate.html

$$$$
S1096-JNJ26481585.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (423)
446

>  <Formula> (423)
C21H28Cl2N6O2

>  <MolWeight> (423)
467.39202

>  <Cat> (423)
S1096

>  <Name> (423)
Quisinostat (JNJ-26481585) 2HCl

>  <Synonyms> (423)
N/A

>  <Target> (423)
HDAC

>  <Form> (423)
Dihydrochloride

>  <CAS> (423)
875320-31-3

>  <URL> (423)
http://selleckchem.com/products/JNJ-26481585.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/12162516152D

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    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  6 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 14 20  1  6  0  0  0
 15 21  1  1  0  0  0
 17 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (424)
448

>  <Formula> (424)
C21H20ClNO5

>  <MolWeight> (424)
401.8402

>  <Cat> (424)
S1230

>  <Name> (424)
Flavopiridol (L86-8275)

>  <Synonyms> (424)
NSC 649890 HCl, HMR-1275, Alvocidib

>  <Target> (424)
Autophagy,CDK,HIV

>  <Form> (424)
Free Base

>  <CAS> (424)
146426-40-6

>  <URL> (424)
http://selleckchem.com/products/Flavopiridol.html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/12162516152D

 41 42  0  0  0  0  0  0  0  0999 V2000
    6.0368    8.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302    7.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3872    7.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7508    9.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574   10.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004    9.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031    9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4453    8.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307    7.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4353    7.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737    6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0101    5.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    4.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    4.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7241    6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    8.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    9.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    8.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    9.6283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   10.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4654   10.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   11.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1861   12.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927   13.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8356   13.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720   11.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9402    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 38  1  0  0  0  0
 33 41  1  0  0  0  0
 32 33  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (425)
449

>  <Formula> (425)
C32H37NO8

>  <MolWeight> (425)
563.63808

>  <Cat> (425)
S1238

>  <Name> (425)
Tamoxifen (ICI 46474)

>  <Synonyms> (425)
ICI 46474, (Z)-Tamoxifen, trans-Tamoxifen

>  <Target> (425)
Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,ATPase,Autophagy,Estrogen/progestogen Receptor,HSP (HSP90)

>  <Form> (425)
Free Base

>  <CAS> (425)
10540-29-1

>  <URL> (425)
http://selleckchem.com/products/Nolvadex.html

$$$$
Vinblastine sulfate.cdx
csChFnd80/12162516152D

 67 74  0  0  0  0  0  0  0  0999 V2000
   10.3017    8.1853    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.5141    8.8853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2230   10.2547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8307   10.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2613    9.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8456    8.4527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8860    9.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5949   10.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2634   11.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3017    9.5853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6615   11.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3745   10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3017    6.7853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5141    6.0853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7266    6.7853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7165    5.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0587    5.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0688    6.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4311    7.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5041    5.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5141    4.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3059    3.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7223    3.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7223    2.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9017    8.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9017    6.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6017    5.5729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3017    5.3853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9017    4.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6892    8.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4768    8.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4768    6.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6892    6.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686    6.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   11.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    9.6688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793   10.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564   11.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875   13.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521   13.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832   14.8778    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    7.3479   15.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744   10.8014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6720   12.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671   12.0096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0570   12.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2814   14.1311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3776   14.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6237   14.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3623    5.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334    6.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  2 10  1  6  0  0  0
  6 12  1  6  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  6  1  0  0  0  0
 15 16  1  1  0  0  0
 14 20  1  1  0  0  0
 14 21  1  6  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  1 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 27  1  0  0  0  0
 26 27  1  0  0  0  0
 13 28  1  1  0  0  0
 27 29  1  0  0  0  0
 25 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 26  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 36  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 40  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 47 46  1  1  0  0  0
 47 48  1  0  0  0  0
 43 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 49 31  1  6  0  0  0
 48 53  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 56  1  6  0  0  0
 51 57  1  6  0  0  0
 47 58  1  0  0  0  0
 51 58  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 59 62  1  0  0  0  0
 49 60  1  1  0  0  0
 11 12  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 55 56  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  2  0  0  0  0
 63 66  1  0  0  0  0
 63 67  1  0  0  0  0
M  END
>  <Mol_ID> (426)
450

>  <Formula> (426)
C46H60N4O13S

>  <MolWeight> (426)
909.0526

>  <Cat> (426)
S4505

>  <Name> (426)
Vinblastine (NSC-49842) sulfate

>  <Synonyms> (426)
Vincaleukoblastine sulfate salt, 29060-LE, Exal, Velban, Velbe

>  <Target> (426)
AChR,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,Microtubule Associated

>  <Form> (426)
sulfate

>  <CAS> (426)
143-67-9

>  <URL> (426)
http://selleckchem.com/products/vinblastine-sulfate.html

$$$$
Acetazolamide.cdx
csChFnd80/12162516152D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.7037    1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    0.9301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9689    1.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290    3.0883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    3.0806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3027    1.3338    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3746    1.3069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7281    2.6676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8774    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6365    0.9085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291    2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127    3.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (427)
451

>  <Formula> (427)
C4H6N4O3S2

>  <MolWeight> (427)
222.24544

>  <Cat> (427)
S4506

>  <Name> (427)
Acetazolamide

>  <Synonyms> (427)
Diamox

>  <Target> (427)
Carbonic Anhydrase

>  <Form> (427)
free base

>  <CAS> (427)
59-66-5

>  <URL> (427)
http://selleckchem.com/products/acetazolamide.html

$$$$

csChFnd80/12162516152D

 20 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9710   28.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2488   28.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1099   18.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   18.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 16  2  0  0  0  0
  1  2  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (428)
452

>  <Formula> (428)
C6H13Li3O11

>  <MolWeight> (428)
281.98382

>  <Cat> (428)
S4519

>  <Name> (428)
Citric acid trilithium salt tetrahydrate

>  <Synonyms> (428)
Trilithium citrate tetrahydrate, Lithium citrate tribasic tetrahydrate

>  <Target> (428)
Others

>  <Form> (428)
free base

>  <CAS> (428)
6080-58-6

>  <URL> (428)
http://selleckchem.com/products/citric-acid-trilithium-salt-tetrahydrate.html

$$$$
Aceglutamide.cdx
csChFnd80/12162516152D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8382    3.4913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6296    4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382    2.1110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    3.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    1.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    5.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2724    3.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    2.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
M  END
>  <Mol_ID> (429)
453

>  <Formula> (429)
C7H12N2O4

>  <MolWeight> (429)
188.18118

>  <Cat> (429)
S4512

>  <Name> (429)
Aceglutamide

>  <Synonyms> (429)
¦Á-N-Acetyl-L-glutamine, N2-Acetylglutamine

>  <Target> (429)
Others

>  <Form> (429)
free base

>  <CAS> (429)
2490-97-3

>  <URL> (429)
http://selleckchem.com/products/aceglutamide.html

$$$$
Danthron.cdx
csChFnd80/12162516152D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4399    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  7 11  1  0  0  0  0
  9 13  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (430)
454

>  <Formula> (430)
C14H8O4

>  <MolWeight> (430)
240.21092

>  <Cat> (430)
S4561

>  <Name> (430)
Danthron

>  <Synonyms> (430)
chrysazin, Antrapurol

>  <Target> (430)
AMPK

>  <Form> (430)
free base

>  <CAS> (430)
117-10-2

>  <URL> (430)
http://selleckchem.com/products/danthron.html

$$$$
Trimetazidine (dihydrochloride).cdx
csChFnd80/12162516152D

 21 20  0  0  0  0  0  0  0  0999 V2000
    3.2683    4.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571    4.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819    4.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4773    2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524    2.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594    6.3060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6932    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6909    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750    0.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730    7.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481    7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9022    2.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6863    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753    8.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504    8.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1158    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640    9.1060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   11.9957    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9957    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (431)
455

>  <Formula> (431)
C14H24Cl2N2O3

>  <MolWeight> (431)
339.25796

>  <Cat> (431)
S4543

>  <Name> (431)
Trimetazidine dihydrochloride

>  <Synonyms> (431)
Yoshimilon, Kyurinett, Vastarel F

>  <Target> (431)
FAO

>  <Form> (431)
Dihydrochloride

>  <CAS> (431)
13171-25-0

>  <URL> (431)
http://selleckchem.com/products/trimetazidine-dihydrochloride.html

$$$$
Pantoprazole sodium.cdx
csChFnd80/12162516152D

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.1061    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061    1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    3.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055    3.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    1.3806    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    4.9055    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2406    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6358    2.5289    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4788    3.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497    3.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7384    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9565    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    1.8346    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4390    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4390    0.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8211    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6864    3.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8211    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5413    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5673    3.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4066    4.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    3.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1140    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (432)
456

>  <Formula> (432)
C16H14F2N3NaO4S

>  <MolWeight> (432)
405.3516364

>  <Cat> (432)
S4538

>  <Name> (432)
Pantoprazole sodium

>  <Synonyms> (432)
SKF96022 sodium, BY-1023 sodium

>  <Target> (432)
ATPase,Proton Pump

>  <Form> (432)
Free Base

>  <CAS> (432)
138786-67-1

>  <URL> (432)
http://selleckchem.com/products/pantoprazole-sodium.html

$$$$
Salicylic acid.cdx
csChFnd80/12162516152D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (433)
457

>  <Formula> (433)
C7H6O3

>  <MolWeight> (433)
138.12074

>  <Cat> (433)
S4539

>  <Name> (433)
Salicylic acid

>  <Synonyms> (433)
2-Hydroxybenzoic acid

>  <Target> (433)
COX

>  <Form> (433)
free base

>  <CAS> (433)
69-72-7

>  <URL> (433)
http://selleckchem.com/products/salicylic-acid.html

$$$$
Xylitol.cdx
csChFnd80/12162516152D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (434)
458

>  <Formula> (434)
C5H12O5

>  <MolWeight> (434)
152.14578

>  <Cat> (434)
S4546

>  <Name> (434)
Xylitol

>  <Synonyms> (434)
Adonitol, Ribitol, Xylite, D-Xylitol, Adonite

>  <Target> (434)
Autophagy

>  <Form> (434)
free base

>  <CAS> (434)
87-99-0

>  <URL> (434)
http://selleckchem.com/products/xylitol.html

$$$$
S4591 Nitroxoline.cdx
csChFnd80/12162516152D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (435)
459

>  <Formula> (435)
C9H6N2O3

>  <MolWeight> (435)
190.15554

>  <Cat> (435)
S4591

>  <Name> (435)
Nitroxoline

>  <Synonyms> (435)
8-Hydroxy-5-nitroquinoline, 5-nitroquinolin-8-ol, 5-Nitro-8-quinolinol, 5-Nitro-8-hydroxyquinoline

>  <Target> (435)
Cathepsin B,Cysteine Protease

>  <Form> (435)
free base

>  <CAS> (435)
4008-48-4

>  <URL> (435)
http://selleckchem.com/products/nitroxoline.html

$$$$
S4585 Succinylsulfathiazole.cdx
csChFnd80/12162516152D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.6711    7.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3711    8.5190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2884    7.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3911    6.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0711    9.7314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5746    7.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1497    9.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6129    6.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7025    4.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4621    9.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3015    4.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3006   10.8813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2845    8.6138    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015    3.6364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6464   10.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6338    9.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4996    4.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (436)
460

>  <Formula> (436)
C13H13N3O5S2

>  <MolWeight> (436)
355.38942

>  <Cat> (436)
S4585

>  <Name> (436)
Succinylsulfathiazole

>  <Synonyms> (436)
Succinylsulphathiazole

>  <Target> (436)
Antibiotics

>  <Form> (436)
free base

>  <CAS> (436)
116-43-8

>  <URL> (436)
http://selleckchem.com/products/succinylsulfathiazole.html

$$$$
S4576 Sulfabenzamide.cdx
csChFnd80/12162516152D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6356    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474    2.8040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    3.5037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5472    1.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479    4.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    2.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    1.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    4.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7065    5.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (437)
461

>  <Formula> (437)
C13H12N2O3S

>  <MolWeight> (437)
276.31098

>  <Cat> (437)
S4576

>  <Name> (437)
Sulfabenzamide

>  <Synonyms> (437)
Sultrin, N-Sulfanilylbenzamide

>  <Target> (437)
Bacterial

>  <Form> (437)
free base

>  <CAS> (437)
127-71-9

>  <URL> (437)
http://selleckchem.com/products/sulfabenzamide.html

$$$$
S4630 Diazoxide.cdx
csChFnd80/12162516152D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6503    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    4.0923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    1.3267    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    1.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    2.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1537    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6436    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3039    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (438)
462

>  <Formula> (438)
C8H7ClN2O2S

>  <MolWeight> (438)
230.67138

>  <Cat> (438)
S4630

>  <Name> (438)
Diazoxide

>  <Synonyms> (438)
Sch-6783, SRG-95213, Proglycem

>  <Target> (438)
ADC Cytotoxin,Potassium Channel

>  <Form> (438)
free base

>  <CAS> (438)
364-98-7

>  <URL> (438)
http://selleckchem.com/products/diazoxide.html

$$$$
S4633 Isosorbide Mononitrate.cdx
csChFnd80/12162516152D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.1582    3.3601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1582    4.7831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4956    2.9399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8155    2.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8290    5.2065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5003    5.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3214    4.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9332    1.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3965    6.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3017    1.3276    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.2901    2.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7393    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1582    1.9623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582    6.1809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 14  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (439)
463

>  <Formula> (439)
C6H9NO6

>  <MolWeight> (439)
191.13876

>  <Cat> (439)
S4633

>  <Name> (439)
Isosorbide Mononitrate

>  <Synonyms> (439)
Isosorbide-5-mononitrate, Elantan, Monoket, Mononit, Imdur, Corangin

>  <Target> (439)
Others

>  <Form> (439)
Free Base

>  <CAS> (439)
16051-77-7

>  <URL> (439)
http://selleckchem.com/products/isosorbide-mononitrate.html

$$$$
Triclosan.cdx
csChFnd80/12162516152D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    1.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    1.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6914    4.2068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (440)
464

>  <Formula> (440)
C12H7Cl3O2

>  <MolWeight> (440)
289.54178

>  <Cat> (440)
S4541

>  <Name> (440)
Triclosan

>  <Synonyms> (440)
Irgasan, Cloxifenolum

>  <Target> (440)
Bacterial

>  <Form> (440)
free base

>  <CAS> (440)
3380-34-5

>  <URL> (440)
http://selleckchem.com/products/triclosan.html

$$$$

csChFnd80/12162516152D

 25 25  0  0  0  0  0  0  0  0999 V2000
    6.3991    2.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    3.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    3.8198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9008    1.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    2.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    4.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6613    3.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2989    1.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    2.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    5.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9683    3.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0563    2.6779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    4.3881    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.3633    3.1797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276    5.7404    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.5374    2.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7256    4.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6254    3.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1237    4.6052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8446    5.6200    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.9777    2.9359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6617    5.7408    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   11.4244    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 21  1  0  0  0  0
A   25
?3.5H2O?
M  END
>  <Mol_ID> (441)
465

>  <Formula> (441)
C14H9N4NaO5R

>  <MolWeight> (441)
336.23483

>  <Cat> (441)
S4648

>  <Name> (441)
Dantrolene sodium hemiheptahydrate

>  <Synonyms> (441)
Dantrolene sodium salt, Dantrium, Sodium dantrolene

>  <Target> (441)
Calcium Channel

>  <Form> (441)
Sodium salt hemiheptahydrate

>  <CAS> (441)
24868-20-0

>  <URL> (441)
https://www.selleckchem.com/products/dantrolene-sodium-s4648.html

$$$$
S4601 5-Chloro-8-hydroxy-7-iodoquinoline.cdx
csChFnd80/12162516152D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (442)
466

>  <Formula> (442)
C9H5ClINO

>  <MolWeight> (442)
305.49957

>  <Cat> (442)
S4601

>  <Name> (442)
Clioquinol

>  <Synonyms> (442)
Iodochlorhydroxyquin, Chinoform

>  <Target> (442)
Fungal

>  <Form> (442)
free base

>  <CAS> (442)
130-26-7

>  <URL> (442)
http://selleckchem.com/products/5-chloro-8-hydroxy-7-iodoquinoline.html

$$$$
S4685 Efavirenz.cdx
csChFnd80/12162516152D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.5961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9498    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7496    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.3961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499    2.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9069    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    5.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.5961    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    6.8221    4.4236    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  6  0  0  0
  6  1  1  0  0  0  0
  1  2  1  1  0  0  0
  3  1  1  0  0  0  0
  9  2  3  0  0  0  0
  8  3  2  0  0  0  0
 11  3  1  0  0  0  0
  4  6  1  0  0  0  0
  7  4  1  0  0  0  0
 14  4  2  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  8  7  1  0  0  0  0
 15  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 16 11  2  0  0  0  0
 12 13  1  0  0  0  0
 15 17  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
>  <Mol_ID> (443)
467

>  <Formula> (443)
C14H9ClF3NO2

>  <MolWeight> (443)
315.6749696

>  <Cat> (443)
S4685

>  <Name> (443)
Efavirenz

>  <Synonyms> (443)
Sustiva, Stocrin, DMP-266, DMP 266

>  <Target> (443)
Reverse Transcriptase

>  <Form> (443)
free base

>  <CAS> (443)
154598-52-4

>  <URL> (443)
http://selleckchem.com/products/efavirenz.html

$$$$
S4711 Esculetin.cdx
csChFnd80/12162516152D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (444)
468

>  <Formula> (444)
C9H6O4

>  <MolWeight> (444)
178.14154

>  <Cat> (444)
S4711

>  <Name> (444)
Esculetin

>  <Synonyms> (444)
Cichorigenin, Aesculetin

>  <Target> (444)
Lipoxygenase

>  <Form> (444)
free base

>  <CAS> (444)
305-01-1

>  <URL> (444)
http://selleckchem.com/products/esculetin.html

$$$$
S4728 3,3'-Diindolylmethane.cdx
csChFnd80/12162516152D

 19 22  0  0  0  0  0  0  0  0999 V2000
    2.7780    2.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919    1.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193    1.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    3.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2503    2.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483    0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587    3.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4977    1.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7448    2.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7143    0.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7321    1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1056    3.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0908    1.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4575    4.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4516    3.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (445)
469

>  <Formula> (445)
C17H14N2

>  <MolWeight> (445)
246.30646

>  <Cat> (445)
S4728

>  <Name> (445)
3,3'-Diindolylmethane

>  <Synonyms> (445)
DIM

>  <Target> (445)
Androgen Receptor

>  <Form> (445)
free base

>  <CAS> (445)
1968-05-4

>  <URL> (445)
http://selleckchem.com/products/3-3-diindolylmethane.html

$$$$
S4746 (20S)-Protopanaxadiol.cdx
csChFnd80/12162516152D

 36 39  0  0  0  0  0  0  0  0999 V2000
    6.0821    3.4730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0821    4.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3033    5.5581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6198    3.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3033    2.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    3.4730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8908    5.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6198    6.0168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0821    6.2548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.8329    6.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6695    0.5422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3642    8.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  1  1  0  0  0
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  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 31  1  1  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 14  1  1  0  0  0
 13 19  1  1  0  0  0
 15 20  1  0  0  0  0
 15 32  1  6  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  1  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
>  <Mol_ID> (446)
470

>  <Formula> (446)
C30H52O3

>  <MolWeight> (446)
460.73208

>  <Cat> (446)
S4746

>  <Name> (446)
(20S)-Protopanaxadiol

>  <Synonyms> (446)
20-Epiprotopanaxadiol

>  <Target> (446)
P-gp

>  <Form> (446)
free base

>  <CAS> (446)
30636-90-9

>  <URL> (446)
http://selleckchem.com/products/20s-protopanaxadiol.html

$$$$
S4739 Oxyresveratrol.cdx
csChFnd80/12162516152D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    3.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4520    4.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8954    4.1993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 16 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (447)
471

>  <Formula> (447)
C14H12O4

>  <MolWeight> (447)
244.24268

>  <Cat> (447)
S4739

>  <Name> (447)
Oxyresveratrol

>  <Synonyms> (447)
Tetrahydroxystilbene, 2,3',4,5'-tetrahydroxystilbene

>  <Target> (447)
Tyrosinase

>  <Form> (447)
free base

>  <CAS> (447)
29700-22-9

>  <URL> (447)
http://selleckchem.com/products/oxyresveratrol.html

$$$$
Genistin.cdx
csChFnd80/12162516152D

 31 34  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  2  0  0  0  0
 11 21  1  0  0  0  0
  1 22  1  1  0  0  0
  3 23  1  1  0  0  0
  2 24  1  6  0  0  0
 19 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 19  1  0  0  0  0
 22 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (448)
472

>  <Formula> (448)
C21H20O10

>  <MolWeight> (448)
432.3775

>  <Cat> (448)
S2301

>  <Name> (448)
Genistin (Genistoside)

>  <Synonyms> (448)
Genistoside, Genistine, Genistein 7-glucoside, Genistein glucoside

>  <Target> (448)
Estrogen/progestogen Receptor

>  <Form> (448)
free base

>  <CAS> (448)
529-59-9

>  <URL> (448)
http://selleckchem.com/products/Genistin(Genistoside).html

$$$$
S4743 Wogonin.cdx
csChFnd80/12162516152D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6326    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    4.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    4.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    2.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572    4.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    6.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    6.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    2.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    2.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4841    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6957    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6965    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  9 11  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (449)
473

>  <Formula> (449)
C16H12O5

>  <MolWeight> (449)
284.26348

>  <Cat> (449)
S4743

>  <Name> (449)
Wogonin

>  <Synonyms> (449)
Vogonin

>  <Target> (449)
CDK,Transferase

>  <Form> (449)
free base

>  <CAS> (449)
632-85-9

>  <URL> (449)
http://selleckchem.com/products/wogonin.html

$$$$
S4750 Sulfacetamide sodium salt hydrate.cdx
csChFnd80/12162516152D

 16 15  0  0  0  0  0  0  0  0999 V2000
    5.6000    3.5355    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.5355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.3231    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    5.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (450)
474

>  <Formula> (450)
C8H11N2NaO4S

>  <MolWeight> (450)
254.23871

>  <Cat> (450)
S4750

>  <Name> (450)
Sulfacetamide sodium salt hydrate

>  <Synonyms> (450)
N/A

>  <Target> (450)
Antibiotics,Autophagy,Bacterial

>  <Form> (450)
sodium salt hyd

>  <CAS> (450)
6209-17-2

>  <URL> (450)
http://selleckchem.com/products/sulfacetamide-sodium-salt-hydrate.html

$$$$
S4753  Ganoderic acid A.cdx
csChFnd80/12162516152D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.2939    3.5537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0590    2.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2939    4.9232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6361    3.0990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8882    3.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590    1.4253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6282    5.3390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1020    5.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4413    4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    2.8132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8882    4.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650    0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0592    6.6709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6697    1.4162    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4310    3.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0693    7.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    2.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930    1.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    4.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4315    2.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4204    6.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3847    5.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7458    6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9878    4.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    5.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0591    1.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2710    0.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7098    5.2966    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3130    3.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0705    5.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4672    6.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0344    4.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
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  7 13  1  1  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  6  0  0  0
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 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 17 22  1  6  0  0  0
 10 23  1  1  0  0  0
  1 24  1  6  0  0  0
  3 25  1  1  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 11 30  2  0  0  0  0
  4 31  1  6  0  0  0
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 28 33  1  0  0  0  0
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 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (451)
476

>  <Formula> (451)
C30H44O7

>  <MolWeight> (451)
516.66616

>  <Cat> (451)
S4753

>  <Name> (451)
Ganoderic acid A

>  <Synonyms> (451)
N/A

>  <Target> (451)
Immunology & Inflammation related

>  <Form> (451)
free base

>  <CAS> (451)
81907-62-2

>  <URL> (451)
http://selleckchem.com/products/ganoderic-acid-a.html

$$$$
Stavudine.cdx
csChFnd80/12162516152D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.1480    3.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672    4.1918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0251    5.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    5.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0939    4.6458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4840    4.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3134    5.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4471    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    3.5119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    5.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  1  1  0  0  0  0
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  6  7  1  0  0  0  0
  2  8  1  1  0  0  0
  8  9  1  0  0  0  0
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 13  8  1  0  0  0  0
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 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (452)
477

>  <Formula> (452)
C10H12N2O4

>  <MolWeight> (452)
224.21328

>  <Cat> (452)
S1398

>  <Name> (452)
Stavudine (d4T)

>  <Synonyms> (452)
BMY-27857, Sanilvudine, NSC 163661,d4T

>  <Target> (452)
Reverse Transcriptase

>  <Form> (452)
free base

>  <CAS> (452)
3056-17-5

>  <URL> (452)
http://selleckchem.com/products/Stavudine.html

$$$$
NS-187.cdx
csChFnd80/12162516152D

 42 46  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6869    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3157    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3157    6.9830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0910    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4604    1.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1604    3.0217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2236    4.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5479    3.1676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4179    2.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0865    4.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 29  1  0  0  0  0
 32 34  1  1  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
  6 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
M  END
>  <Mol_ID> (453)
478

>  <Formula> (453)
C30H31F3N8O

>  <MolWeight> (453)
576.6153496

>  <Cat> (453)
S1369

>  <Name> (453)
Bafetinib (INNO-406)

>  <Synonyms> (453)
NS-187

>  <Target> (453)
Bcr-Abl

>  <Form> (453)
free base

>  <CAS> (453)
859212-16-1

>  <URL> (453)
http://selleckchem.com/products/Bafetinib.html

$$$$
S3609 Berbamine (dihydrochloride).cdx
csChFnd80/12162516152D

 47 51  0  0  0  0  0  0  0  0999 V2000
    9.7222   26.6837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   26.6837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.6373    9.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8415    8.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6294   10.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4699    8.7814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0311    9.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8481    6.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8583   11.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4266   11.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4958    7.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2783    9.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0807   10.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2042    8.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0228    5.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3034    6.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0655    8.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3278   11.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0306    4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2108    6.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.2557    3.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3767    4.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9083    6.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4464    4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3419    2.0782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0892    4.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6888    3.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9804    4.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.6313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1428    2.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.5406   10.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9270    2.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2029    7.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4157    8.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
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  5  9  1  0  0  0  0
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 29 33  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
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 33 38  1  0  0  0  0
 33 36  1  0  0  0  0
 34 39  2  0  0  0  0
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 39 41  1  0  0  0  0
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 19 44  1  0  0  0  0
 26 45  1  0  0  0  0
 45 34  1  0  0  0  0
 21 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Mol_ID> (454)
479

>  <Formula> (454)
C37H42Cl2N2O6

>  <MolWeight> (454)
681.64518

>  <Cat> (454)
S3609

>  <Name> (454)
Berbamine dihydrochloride

>  <Synonyms> (454)
BA, BBM

>  <Target> (454)
Bcr-Abl,CaMK,NF-¦ÊB

>  <Form> (454)
dihydrochloride

>  <CAS> (454)
6078-17-7

>  <URL> (454)
http://selleckchem.com/products/berbamine-dihydrochloride.html

$$$$
S3606 Fangchinoline.cdx
csChFnd80/12162516152D

 45 51  0  0  0  0  0  0  0  0999 V2000
    2.4346    8.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2048    8.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9554    8.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3261   10.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627   12.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0172    4.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978    4.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8066    8.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5764   10.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4261   11.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7551    2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8066   10.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0852    7.9086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.4389    2.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0330   10.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3874    6.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5568    7.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0646    5.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    4.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
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  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
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  6 12  1  0  0  0  0
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 10 15  1  0  0  0  0
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 23 28  1  0  0  0  0
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 26 32  1  0  0  0  0
 27 31  1  0  0  0  0
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 29 34  1  1  0  0  0
 29 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
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 35 40  1  0  0  0  0
 35 38  1  0  0  0  0
 36 41  1  0  0  0  0
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 43 45  2  0  0  0  0
M  END
>  <Mol_ID> (455)
480

>  <Formula> (455)
C37H40N2O6

>  <MolWeight> (455)
608.7233

>  <Cat> (455)
S3606

>  <Name> (455)
Fangchinoline

>  <Synonyms> (455)
N/A

>  <Target> (455)
Reverse Transcriptase

>  <Form> (455)
free base

>  <CAS> (455)
33889-68-8

>  <URL> (455)
http://selleckchem.com/products/r-s-fangchinoline.html

$$$$
S3698 Nortriptyline (hydrochloride).cdx
csChFnd80/12162516152D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.8680    4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638    4.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    4.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5262    6.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1538    3.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826    6.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817    3.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508    2.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948    7.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785    6.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5061    4.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2958    7.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612    6.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603    4.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8684    5.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2557    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4643    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1411    2.0332    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
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  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
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  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (456)
481

>  <Formula> (456)
C19H22ClN

>  <MolWeight> (456)
299.83768

>  <Cat> (456)
S3698

>  <Name> (456)
Nortriptyline hydrochloride

>  <Synonyms> (456)
Desitriptyline HCl, ELF-101 hydrochloride, EN-7048 hydrochloride, Desmethylamitriptyline hydrochloride

>  <Target> (456)
Autophagy

>  <Form> (456)
hydrochloride

>  <CAS> (456)
894-71-3

>  <URL> (456)
http://selleckchem.com/products/nortriptyline-hydrochloride.html

$$$$
S3699 2,3-Butanedione-2-monoxime.cdx
csChFnd80/12162516152D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118    3.5111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6177    4.2223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (457)
482

>  <Formula> (457)
C4H7NO2

>  <MolWeight> (457)
101.10388

>  <Cat> (457)
S3699

>  <Name> (457)
2,3-Butanedione-2-monoxime

>  <Synonyms> (457)
Diacetyl monoxime, Diacetylmonoxime

>  <Target> (457)
MLCK

>  <Form> (457)
free base

>  <CAS> (457)
57-71-6

>  <URL> (457)
http://selleckchem.com/products/2-3-butanedione-2-monoxime.html

$$$$
S3611 (+)-Fangchinoline.cdx
csChFnd80/12162516152D

 47 53  0  0  0  0  0  0  0  0999 V2000
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    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (458)
483

>  <Formula> (458)
C37H40N2O6

>  <MolWeight> (458)
608.7233

>  <Cat> (458)
S3611

>  <Name> (458)
(+)-Fangchinoline

>  <Synonyms> (458)
(+)-Limacine, Tetrandrine B, Hanfangichin B

>  <Target> (458)
Others

>  <Form> (458)
free base

>  <CAS> (458)
436-77-1

>  <URL> (458)
http://selleckchem.com/products/s-s-fangchinoline.html

$$$$
S3610 Cordycepin.cdx
csChFnd80/12162516152D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.8869    5.3861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4576    4.0535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (459)
484

>  <Formula> (459)
C10H13N5O3

>  <MolWeight> (459)
251.24192

>  <Cat> (459)
S3610

>  <Name> (459)
Cordycepin

>  <Synonyms> (459)
3'-Deoxyadenosine

>  <Target> (459)
MMP

>  <Form> (459)
free base

>  <CAS> (459)
73-03-0

>  <URL> (459)
http://selleckchem.com/products/cordycepin.html

$$$$
S3652 3-Nitropropionic acid.cdx
csChFnd80/12162516152D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (460)
485

>  <Formula> (460)
C3H5NO4

>  <MolWeight> (460)
119.0761

>  <Cat> (460)
S3652

>  <Name> (460)
3-Nitropropionic acid

>  <Synonyms> (460)
¦Â-Nitropropionic Acid, 3-NP

>  <Target> (460)
Dehydrogenase

>  <Form> (460)
free base

>  <CAS> (460)
504-88-1

>  <URL> (460)
http://selleckchem.com/products/3-nitropropionic-acid.html

$$$$
S3659 Fludrocortisone (acetate).cdx
csChFnd80/12162516152D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.8356    2.7560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6921    2.0803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0315    2.0803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8356    4.1607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8356    1.3523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    0.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    2.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    2.7560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0315    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0315    4.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877    4.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8356    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    4.1607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6200    2.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242    4.8365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2273    5.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200    4.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242    6.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200    5.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5677    6.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1762    6.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5677    8.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8158    8.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8158   10.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0117    8.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0315    3.4840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    1.3523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 31  1  1  0  0  0
  4 11  1  0  0  0  0
  4 12  1  1  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 32  1  6  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  1  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  1  0  0  0
 19 24  1  6  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (461)
486

>  <Formula> (461)
C23H31FO6

>  <MolWeight> (461)
422.4870432

>  <Cat> (461)
S3659

>  <Name> (461)
Fludrocortisone acetate

>  <Synonyms> (461)
9¦Á-fluorocortisol acetate

>  <Target> (461)
Others

>  <Form> (461)
free base

>  <CAS> (461)
514-36-3

>  <URL> (461)
http://selleckchem.com/products/fludrocortisone-acetate.html

$$$$
S3653 Spermidine trihydrochloride.cdx
csChFnd80/12162516152D

 13  9  0  0  0  0  0  0  0  0999 V2000
    6.3484    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1360    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5609    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1982    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2862    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.0340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.6340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (462)
487

>  <Formula> (462)
C7H22Cl3N3

>  <MolWeight> (462)
254.62868

>  <Cat> (462)
S3653

>  <Name> (462)
Spermidine trihydrochloride

>  <Synonyms> (462)
4-Azaoctamethylenediamine trihydrochloride

>  <Target> (462)
Autophagy,NMDAR

>  <Form> (462)
trihydrochloride

>  <CAS> (462)
334-50-9

>  <URL> (462)
http://selleckchem.com/products/spermidine-trihydrochloride.html

$$$$
S3746 Lumefantrine.cdx
csChFnd80/12162516152D

 35 38  0  0  0  0  0  0  0  0999 V2000
    8.2154    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5239    6.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0874    5.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3525    5.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9239    6.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5902    7.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2154    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    8.7299    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8638    7.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7170    4.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2201    7.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7211    4.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7835    5.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    9.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0014    2.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    9.3575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6610    5.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2324    7.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5759    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970    9.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132    5.4956    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.0296    5.4668    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3635    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7883    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0008    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5760    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7882    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945   10.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3221    8.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9698    7.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    9.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523   10.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552    5.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  7  1  2  0  0  0  0
  2  3  2  0  0  0  0
  6  2  1  0  0  0  0
  2  5  1  0  0  0  0
 10  3  1  0  0  0  0
  5  4  2  0  0  0  0
 12  4  1  0  0  0  0
  9  5  1  0  0  0  0
  8  6  1  0  0  0  0
  6 11  2  0  0  0  0
 15  7  1  0  0  0  0
 14  8  1  0  0  0  0
 20  8  1  0  0  0  0
 18  9  2  0  0  0  0
 13 10  2  0  0  0  0
 11 13  1  0  0  0  0
 17 12  2  0  0  0  0
 21 13  1  0  0  0  0
 16 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 15  2  0  0  0  0
 28 16  1  0  0  0  0
 29 16  1  0  0  0  0
 22 17  1  0  0  0  0
 18 17  1  0  0  0  0
 19 27  2  0  0  0  0
 23 19  1  0  0  0  0
 26 19  1  0  0  0  0
 26 24  2  0  0  0  0
 27 25  1  0  0  0  0
 31 28  1  0  0  0  0
 30 29  1  0  0  0  0
 33 30  1  0  0  0  0
 32 31  1  0  0  0  0
 35 32  1  0  0  0  0
 34 33  1  0  0  0  0
M  END
>  <Mol_ID> (463)
488

>  <Formula> (463)
C30H32Cl3NO

>  <MolWeight> (463)
528.94018

>  <Cat> (463)
S3746

>  <Name> (463)
Lumefantrine

>  <Synonyms> (463)
benflumetol

>  <Target> (463)
Anti-infection

>  <Form> (463)
free base

>  <CAS> (463)
82186-77-4

>  <URL> (463)
http://selleckchem.com/products/lumefantrine.html

$$$$
S3694 Glucosamine (hydrochloride).cdx
csChFnd80/12162516152D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4290    3.5017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4035    2.1151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6220    4.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    1.3999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1910    1.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267    3.4870    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234    2.0754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6127    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392    4.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358    1.3754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7747    2.2587    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  6  0  0  0
M  END
>  <Mol_ID> (464)
489

>  <Formula> (464)
C6H14ClNO5

>  <MolWeight> (464)
215.63206

>  <Cat> (464)
S3694

>  <Name> (464)
Glucosamine hydrochloride

>  <Synonyms> (464)
2-Amino-2-deoxy-glucose HCl, Chitosamine HCl

>  <Target> (464)
Others

>  <Form> (464)
hydrochloride

>  <CAS> (464)
66-84-2

>  <URL> (464)
http://selleckchem.com/products/glucosamine-hydrochloride.html

$$$$
Colchicine.cdx
csChFnd80/12162516152D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.6958    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6958    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1207    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1207    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    2.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.5729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2363    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    4.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    5.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    5.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    5.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    7.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    7.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848    5.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.8729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.9656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    4.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289    2.9705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289    0.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1165    5.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289    4.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5371    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  2  0  0  0  0
  9 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  6 24  1  0  0  0  0
  5 25  1  0  0  0  0
  4 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
  9 30  1  1  0  0  0
M  END
>  <Mol_ID> (465)
491

>  <Formula> (465)
C22H25NO6

>  <MolWeight> (465)
399.437

>  <Cat> (465)
S2284

>  <Name> (465)
Colchicine (NSC 757)

>  <Synonyms> (465)
Colchineos, Colchisol, Colcin,NSC 757

>  <Target> (465)
Microtubule Associated

>  <Form> (465)
free base

>  <CAS> (465)
64-86-8

>  <URL> (465)
http://selleckchem.com/products/colchicine.html

$$$$
S3938 Bisdemethoxycurcumin.cdx
csChFnd80/12162516152D

 23 24  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  2 11  2  0  0  0  0
  8 12  1  0  0  0  0
  1  2  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 13 22  2  0  0  0  0
 19 23  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
>  <Mol_ID> (466)
492

>  <Formula> (466)
C19H16O4

>  <MolWeight> (466)
308.32794

>  <Cat> (466)
S3938

>  <Name> (466)
Bisdemethoxycurcumin (BDMC)

>  <Synonyms> (466)
N/A

>  <Target> (466)
Apoptosis related

>  <Form> (466)
free base

>  <CAS> (466)
33171-05-0

>  <URL> (466)
http://selleckchem.com/products/bisdemethoxycurcumin.html

$$$$
S3940 3'-Hydroxypterostilbene.cdx
csChFnd80/12162516152D

 20 21  0  0  0  0  0  0  0  0999 V2000
    9.6900    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776    6.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6900    7.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    6.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    2.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    0.7043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    4.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1149    7.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6900    8.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (467)
493

>  <Formula> (467)
C16H16O4

>  <MolWeight> (467)
272.29584

>  <Cat> (467)
S3940

>  <Name> (467)
3'-Hydroxypterostilbene

>  <Synonyms> (467)
3'-HPT

>  <Target> (467)
ERK,JNK,p38 MAPK,S6 Kinase

>  <Form> (467)
free base

>  <CAS> (467)
475231-21-1

>  <URL> (467)
http://selleckchem.com/products/3-hydroxypterostilbene.html

$$$$
S3941 Pinocembrin.cdx
csChFnd80/12162516152D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (468)
494

>  <Formula> (468)
C15H12O4

>  <MolWeight> (468)
256.25338

>  <Cat> (468)
S3941

>  <Name> (468)
Pinocembrin

>  <Synonyms> (468)
Dihydrochrysin, Galangin flavanone, 5,7-Dihydroxyflavanone

>  <Target> (468)
ADC Cytotoxin,Anti-infection

>  <Form> (468)
free base

>  <CAS> (468)
480-39-7

>  <URL> (468)
http://selleckchem.com/products/pinocembrin.html

$$$$
S3984 Nordihydroguaiaretic acid.cdx
csChFnd80/12162516152D

 22 23  0  0  0  0  0  0  0  0999 V2000
    8.5458    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    2.1429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1209    2.8429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9085    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    0.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    4.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    4.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    4.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7582    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9749    2.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2155    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9804    0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7583    0.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3742    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4280    2.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
  4  7  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (469)
495

>  <Formula> (469)
C18H22O4

>  <MolWeight> (469)
302.36488

>  <Cat> (469)
S3984

>  <Name> (469)
Nordihydroguaiaretic acid (NDGA)

>  <Synonyms> (469)
N/A

>  <Target> (469)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Ferroptosis,HER2,IGF-1R,Lipoxygenase

>  <Form> (469)
free base

>  <CAS> (469)
500-38-9

>  <URL> (469)
http://selleckchem.com/products/nordihydroguaiaretic-acid.html

$$$$
S3839 1-Deoxynojirimycin.cdx
csChFnd80/12162516152D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1100    3.6488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5066    3.6392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    1.2240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    2.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135    4.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3900    0.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7  9  1  0  0  0  0
  9 11  1  6  0  0  0
M  END
>  <Mol_ID> (470)
496

>  <Formula> (470)
C6H13NO4

>  <MolWeight> (470)
163.17172

>  <Cat> (470)
S3839

>  <Name> (470)
1-Deoxynojirimycin

>  <Synonyms> (470)
duvoglustat, moranolin

>  <Target> (470)
Carbohydrate Metabolism

>  <Form> (470)
free base

>  <CAS> (470)
19130-96-2

>  <URL> (470)
http://selleckchem.com/products/1-deoxynojirimycin.html

$$$$
S3822 Schisandrin A.cdx
csChFnd80/12162516152D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.9215    5.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186    6.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5700    4.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9134    4.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655    6.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063    7.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105    3.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779    5.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540    2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3134    4.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002    8.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
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 13 19  2  0  0  0  0
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 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 22  1  0  0  0  0
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 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 22 29  1  6  0  0  0
 18 30  1  6  0  0  0
M  END
>  <Mol_ID> (471)
497

>  <Formula> (471)
C24H32O6

>  <MolWeight> (471)
416.50728

>  <Cat> (471)
S3822

>  <Name> (471)
Schisandrin A

>  <Synonyms> (471)
Deoxyschizandrin, Wuweizisu A

>  <Target> (471)
AdipoR

>  <Form> (471)
free base

>  <CAS> (471)
61281-38-7

>  <URL> (471)
http://selleckchem.com/products/schisandrin-a.html

$$$$
S3823 Schizandrol A.cdx
csChFnd80/12162516152D

 31 33  0  0  0  0  0  0  0  0999 V2000
    3.9063    5.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9134    6.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    4.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524    4.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9083    7.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631    6.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5222    2.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2913    4.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1831    3.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8417   11.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
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  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
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  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
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  9 17  1  0  0  0  0
  9 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 19  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  1  0  0  0
 16 25  1  6  0  0  0
 16 20  1  0  0  0  0
 17 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  6  0  0  0
 21 29  1  0  0  0  0
 23 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (472)
498

>  <Formula> (472)
C24H32O7

>  <MolWeight> (472)
432.50668

>  <Cat> (472)
S3823

>  <Name> (472)
Schizandrol A

>  <Synonyms> (472)
N/A

>  <Target> (472)
Others

>  <Form> (472)
free base

>  <CAS> (472)
7432-28-2

>  <URL> (472)
http://selleckchem.com/products/schizandrol-a.html

$$$$
S3824 Quercitrin.cdx
csChFnd80/12162516152D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    8.3967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9138    6.9902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9175    8.3902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.1243    6.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1318    9.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  6  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 22  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  6  0  0  0
 26 31  1  6  0  0  0
 26 29  1  0  0  0  0
 29 32  1  1  0  0  0
M  END
>  <Mol_ID> (473)
499

>  <Formula> (473)
C21H20O11

>  <MolWeight> (473)
448.3769

>  <Cat> (473)
S3824

>  <Name> (473)
Quercitrin

>  <Synonyms> (473)
3-rhamnosyl quercetin, Sophoretin, Meletin, Xanthaurine

>  <Target> (473)
Immunology & Inflammation related

>  <Form> (473)
free base

>  <CAS> (473)
522-12-3

>  <URL> (473)
http://selleckchem.com/products/quercitrin.html

$$$$
S3829 Isoalantolactone.cdx
csChFnd80/12162516152D

 20 22  0  0  0  0  0  0  0  0999 V2000
    7.2875    3.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2877    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806    2.0866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0693    4.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    3.4452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4311    3.4452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4311    2.0866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6549    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549    4.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4999    4.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2776    1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2342    0.7319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
 11  1  2  0  0  0  0
  3  2  1  0  0  0  0
 12  2  2  0  0  0  0
  8  3  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  9  5  1  0  0  0  0
  5 19  1  6  0  0  0
  6  9  1  0  0  0  0
 14  6  1  0  0  0  0
  6 15  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 10  7  1  0  0  0  0
  7 18  1  6  0  0  0
 13 10  2  0  0  0  0
 16 10  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
  3 20  1  6  0  0  0
M  END
>  <Mol_ID> (474)
500

>  <Formula> (474)
C15H20O2

>  <MolWeight> (474)
232.3181

>  <Cat> (474)
S3829

>  <Name> (474)
Isoalantolactone

>  <Synonyms> (474)
N/A

>  <Target> (474)
Apoptosis related,Fungal

>  <CAS> (474)
470-17-7

>  <URL> (474)
http://selleckchem.com/products/isoalantolactone.html

$$$$
S3835 Loganin.cdx
csChFnd80/12162516152D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.2655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    8.6655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.5655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5183    6.8329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    9.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183    9.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954    7.9655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    8.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2954    7.9655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870   10.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7034   10.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864    5.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  1  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
 12  7  1  1  0  0  0
  8 10  1  0  0  0  0
  9 13  1  1  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 19 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 24  1  1  0  0  0
 20 22  1  0  0  0  0
 22 25  1  6  0  0  0
 23 26  1  0  0  0  0
  4 29  1  1  0  0  0
M  END
>  <Mol_ID> (475)
501

>  <Formula> (475)
C17H26O10

>  <MolWeight> (475)
390.38234

>  <Cat> (475)
S3835

>  <Name> (475)
Loganin

>  <Synonyms> (475)
Loganoside

>  <Target> (475)
AChR,BACE,BChE

>  <Form> (475)
free base

>  <CAS> (475)
18524-94-2

>  <URL> (475)
http://selleckchem.com/products/loganin.html

$$$$
S3840 Baohuoside I.cdx
csChFnd80/12162516152D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  0  0  0  0
  3 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 29 34  1  1  0  0  0
 32 35  1  1  0  0  0
 30 36  1  1  0  0  0
 31 37  1  6  0  0  0
M  END
>  <Mol_ID> (476)
502

>  <Formula> (476)
C27H30O10

>  <MolWeight> (476)
514.5211

>  <Cat> (476)
S3840

>  <Name> (476)
Baohuoside I

>  <Synonyms> (476)
Icariside II

>  <Target> (476)
ROS

>  <CAS> (476)
113558-15-9

>  <URL> (476)
http://selleckchem.com/products/baohuoside-i.html

$$$$
S3758 Sinomenine hydrochloride.cdx
csChFnd80/12162516152D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6000    4.8497    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1124    5.7373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7601    5.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0213    4.2644    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  2  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
 13 18  1  0  0  0  0
  8 19  1  6  0  0  0
  7 20  1  6  0  0  0
 21  9  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 16 24  1  0  0  0  0
 21 25  1  6  0  0  0
 25 20  1  6  0  0  0
M  CFW  27 BOND_GSTEREO 4
M  END
>  <Mol_ID> (477)
503

>  <Formula> (477)
C19H24ClNO4

>  <MolWeight> (477)
365.85116

>  <Cat> (477)
S3758

>  <Name> (477)
Sinomenine hydrochloride

>  <Synonyms> (477)
Cucoline hydrochloride, Kukoline hydrochloride, Sabianine A hydrochloride

>  <Target> (477)
Autophagy,Immunology & Inflammation related

>  <Form> (477)
hydrochloride

>  <CAS> (477)
6080-33-7

>  <URL> (477)
http://selleckchem.com/products/sinomenine-hydrochloride.html

$$$$
S3846 Eupatilin.cdx
csChFnd80/12162516152D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4324    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    2.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    4.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2614    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2614    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    4.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4564    0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6655    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6796    2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8886    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8815    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0836    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3068    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0977    2.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2162    2.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272    6.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 23  1  0  0  0  0
  2  3  2  0  0  0  0
  2 22  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 21  2  0  0  0  0
 11 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (478)
504

>  <Formula> (478)
C18H16O7

>  <MolWeight> (478)
344.31544

>  <Cat> (478)
S3846

>  <Name> (478)
Eupatilin

>  <Synonyms> (478)
NSC 122413

>  <Target> (478)
PPAR

>  <Form> (478)
free base

>  <CAS> (478)
22368-21-4

>  <URL> (478)
http://selleckchem.com/products/eupatilin.html

$$$$
S3889 Arteether.cdx
csChFnd80/12162516152D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.1853    6.2825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9815    5.6102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3939    5.6102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1853    7.7029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5128    7.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815    4.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694    6.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    4.1899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6024    6.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    8.3752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0896    8.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902    7.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853    3.4751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2415    7.4536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6024    3.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    7.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    9.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853    2.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3939    1.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 23  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  6  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  6  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  1  0  0  0
  8 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  6  0  0  0
 10 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 13 19  1  1  0  0  0
 14 20  1  6  0  0  0
 14 18  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (479)
505

>  <Formula> (479)
C17H28O5

>  <MolWeight> (479)
312.40122

>  <Cat> (479)
S3889

>  <Name> (479)
Arteether

>  <Synonyms> (479)
N/A

>  <Target> (479)
Parasite

>  <Form> (479)
free base

>  <CAS> (479)
75887-54-6

>  <URL> (479)
http://selleckchem.com/products/arteether.html

$$$$
S3800 Lycorine hydrochloride.cdx
csChFnd80/12162516152D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.7871    2.8003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9973    2.0984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5771    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    4.1968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.2110    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3634    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 14  1  0  0  0  0
 12 13  1  0  0  0  0
 15 18  2  0  0  0  0
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 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (480)
506

>  <Formula> (480)
C16H18ClNO4

>  <MolWeight> (480)
323.77142

>  <Cat> (480)
S3800

>  <Name> (480)
Lycorine hydrochloride

>  <Synonyms> (480)
Galanthidine hydrochloride, Amarylline hydrochloride, Narcissine hydrochloride, Licorine hydrochloride

>  <Target> (480)
ADC Cytotoxin,HCV Protease

>  <Form> (480)
hydrochloride

>  <CAS> (480)
2188-68-3

>  <URL> (480)
http://selleckchem.com/products/lycorine-hydrochloride.html

$$$$
S3925 (-)-Epicatechin gallate.cdx
csChFnd80/12162516152D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0625    2.8070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0625    4.1979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2716    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    2.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    4.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    4.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    2.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    4.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    6.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7214    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4792    6.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    6.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7214    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    2.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4241    6.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4792    8.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9166    0.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6928    9.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    8.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1161    6.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
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  5 10  1  0  0  0  0
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 10 15  1  0  0  0  0
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 18 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 21  1  0  0  0  0
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 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (481)
507

>  <Formula> (481)
C22H18O10

>  <MolWeight> (481)
442.37232

>  <Cat> (481)
S3925

>  <Name> (481)
(-)-Epicatechin gallate

>  <Synonyms> (481)
(?)-ECG, (?)-Epicatechin 3-gallate, (?)-Epicatechin-3-O-gallate

>  <Target> (481)
COX

>  <Form> (481)
free base

>  <CAS> (481)
1257-08-5

>  <URL> (481)
http://selleckchem.com/products/epicatechin-gallate.html

$$$$
LY2109761.cdx
csChFnd80/12162516152D

 33 38  0  0  0  0  0  0  0  0999 V2000
    4.1777    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1777    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6026    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6026    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8108    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2272    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8603    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6479    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4355    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4326    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2979    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
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 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
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 27 24  1  0  0  0  0
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 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (482)
508

>  <Formula> (482)
C26H27N5O2

>  <MolWeight> (482)
441.52488

>  <Cat> (482)
S2704

>  <Name> (482)
LY2109761

>  <Synonyms> (482)
N/A

>  <Target> (482)
Apoptosis related,Autophagy,TGF-beta/Smad

>  <Form> (482)
Free Base

>  <CAS> (482)
700874-71-1

>  <URL> (482)
http://selleckchem.com/products/ly2109761.html

$$$$
Plerixafor 8HCl.cdx
csChFnd80/12162516152D

 44 38  0  0  0  0  0  0  0  0999 V2000
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 23 36  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
>  <Mol_ID> (483)
509

>  <Formula> (483)
C28H62Cl8N8

>  <MolWeight> (483)
794.46948

>  <Cat> (483)
S3013

>  <Name> (483)
Plerixafor (AMD3100) 8HCl

>  <Synonyms> (483)
JM 3100 8HCl,Plerixafor Octahydrochloride,AMD3100 octahydrochloride,SID791 octahydrochloride

>  <Target> (483)
CXCR,HIV

>  <Form> (483)
Octahydrochloride

>  <CAS> (483)
155148-31-5

>  <URL> (483)
http://selleckchem.com/products/plerixafor-8hcl-db06809.html

$$$$
Aloperine.cdx
csChFnd80/12162516152D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    1.5876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 11 18  1  1  0  0  0
  9 19  1  1  0  0  0
  7 20  1  1  0  0  0
  5 21  1  6  0  0  0
M  END
>  <Mol_ID> (484)
510

>  <Formula> (484)
C15H24N2

>  <MolWeight> (484)
232.36446

>  <Cat> (484)
S2420

>  <Name> (484)
Aloperine

>  <Synonyms> (484)
N/A

>  <Target> (484)
Antiviral,Bacterial

>  <Form> (484)
Free Base

>  <CAS> (484)
56293-29-9

>  <URL> (484)
http://selleckchem.com/products/aloperine.html

$$$$
LY364947.cdx
csChFnd80/12162516152D

 21 24  0  0  0  0  0  0  0  0999 V2000
    2.2347    0.6624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041    0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    1.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    2.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    3.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    4.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    5.8531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0068    4.9163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450    3.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7539    5.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5373    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 13 16  1  0  0  0  0
  4 14  1  0  0  0  0
M  END
>  <Mol_ID> (485)
511

>  <Formula> (485)
C17H12N4

>  <MolWeight> (485)
272.30398

>  <Cat> (485)
S2805

>  <Name> (485)
LY364947

>  <Synonyms> (485)
HTS 466284

>  <Target> (485)
Casein Kinase,Mixed Lineage Kinase,RIP kinase,TGF-beta/Smad

>  <Form> (485)
Free Base

>  <CAS> (485)
396129-53-6

>  <URL> (485)
http://selleckchem.com/products/ly364947.html

$$$$
Torin 1.cdx
csChFnd80/12162516152D

 45 51  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8746    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  2  0  0  0  0
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  2 15  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 16 25  1  0  0  0  0
 20 25  1  0  0  0  0
 12 18  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 28 32  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
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  1 26  1  0  0  0  0
M  END
>  <Mol_ID> (486)
512

>  <Formula> (486)
C35H28F3N5O2

>  <MolWeight> (486)
607.6243296

>  <Cat> (486)
S2827

>  <Name> (486)
Torin 1

>  <Synonyms> (486)
N/A

>  <Target> (486)
Autophagy,mTOR

>  <Form> (486)
Free Base

>  <CAS> (486)
1222998-36-8

>  <URL> (486)
http://selleckchem.com/products/torin-1.html

$$$$
Scriptaid (GCK 1026).cdx
csChFnd80/12162516152D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (487)
513

>  <Formula> (487)
C18H18N2O4

>  <MolWeight> (487)
326.34652

>  <Cat> (487)
S8043

>  <Name> (487)
Scriptaid

>  <Synonyms> (487)
GCK 1026

>  <Target> (487)
HDAC

>  <Form> (487)
free base

>  <CAS> (487)
287383-59-9

>  <URL> (487)
http://selleckchem.com/products/scriptaid.html

$$$$
PD168393.cdx
csChFnd80/12162516152D

 23 25  0  0  0  0  0  0  0  0999 V2000
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    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1033    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 17 18  2  0  0  0  0
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 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (488)
514

>  <Formula> (488)
C17H13BrN4O

>  <MolWeight> (488)
369.21532

>  <Cat> (488)
S7039

>  <Name> (488)
PD168393

>  <Synonyms> (488)
N/A

>  <Target> (488)
EGFR

>  <Form> (488)
free base

>  <CAS> (488)
194423-15-9

>  <URL> (488)
http://selleckchem.com/products/pd168393.html

$$$$
10058-F4.cdx
csChFnd80/12162516152D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5653    1.8093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1591    1.1669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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M  END
>  <Mol_ID> (489)
515

>  <Formula> (489)
C12H11NOS2

>  <MolWeight> (489)
249.35184

>  <Cat> (489)
S7153

>  <Name> (489)
10058-F4

>  <Synonyms> (489)
N/A

>  <Target> (489)
Apoptosis related,Autophagy,Myc

>  <Form> (489)
free base

>  <CAS> (489)
403811-55-2

>  <URL> (489)
http://selleckchem.com/products/10058-f4.html

$$$$
TCID.cdx
csChFnd80/12162516152D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    0.3357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
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  6 12  1  0  0  0  0
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  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
M  END
>  <Mol_ID> (490)
516

>  <Formula> (490)
C9H2Cl4O2

>  <MolWeight> (490)
283.92298

>  <Cat> (490)
S7140

>  <Name> (490)
TCID

>  <Synonyms> (490)
N/A

>  <Target> (490)
DUB

>  <Form> (490)
free base

>  <CAS> (490)
30675-13-9

>  <URL> (490)
http://selleckchem.com/products/tcid.html

$$$$
IU1.cdx
csChFnd80/12162516152D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4104    0.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2646    4.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    1.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6521    4.1056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7215    3.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8679    4.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5889    5.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 12  8  1  0  0  0  0
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 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
>  <Mol_ID> (491)
517

>  <Formula> (491)
C18H21FN2O

>  <MolWeight> (491)
300.3705432

>  <Cat> (491)
S7134

>  <Name> (491)
IU1

>  <Synonyms> (491)
N/A

>  <Target> (491)
Autophagy,DUB

>  <Form> (491)
free base

>  <CAS> (491)
314245-33-5

>  <URL> (491)
http://selleckchem.com/products/iu1.html

$$$$
Chloroquine phosphate.cdx
csChFnd80/12162516152D

 32 31  0  0  0  0  0  0  0  0999 V2000
    3.6275    5.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    4.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    6.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    6.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459    3.3982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    3.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    5.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2120    5.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0615    8.2873    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.3927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0932    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4932    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5 10  2  0  0  0  0
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 11 13  1  0  0  0  0
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 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
M  END
>  <Mol_ID> (492)
518

>  <Formula> (492)
C18H32ClN3O8P2

>  <MolWeight> (492)
515.862502

>  <Cat> (492)
S4157

>  <Name> (492)
Chloroquine diphosphate

>  <Synonyms> (492)
N/A

>  <Target> (492)
Anti-infection,ATM/ATR,Autophagy,COVID-19,TLR

>  <Form> (492)
diphosphate

>  <CAS> (492)
50-63-5

>  <URL> (492)
http://selleckchem.com/products/chloroquine-phosphate.html

$$$$
BAM 7.cdx
csChFnd80/12162516152D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6186    4.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Synonyms> (493)
N/A

>  <Target> (493)
Bcl-2

>  <Form> (493)
Free Base

>  <CAS> (493)
331244-89-4

>  <URL> (493)
http://selleckchem.com/products/bam7.html

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csChFnd80/12162516152D

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>  <Mol_ID> (494)
520

>  <Formula> (494)
C17H11Cl3N2O3

>  <MolWeight> (494)
397.63984

>  <Cat> (494)
S7135

>  <Name> (494)
LDN-57444

>  <Synonyms> (494)
N/A

>  <Target> (494)
DUB

>  <Form> (494)
free base

>  <CAS> (494)
668467-91-2

>  <URL> (494)
http://selleckchem.com/products/ldn-57444.html

$$$$
untitled.cdx
csChFnd80/12162516152D

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>  <Mol_ID> (495)
521

>  <Formula> (495)
C24H25ClN6O

>  <MolWeight> (495)
448.9479

>  <Cat> (495)
S7106

>  <Name> (495)
AZD3463

>  <Synonyms> (495)
N/A

>  <Target> (495)
ALK,Apoptosis related,Autophagy,IGF-1R

>  <Form> (495)
free base

>  <CAS> (495)
1356962-20-3

>  <URL> (495)
http://selleckchem.com/products/azd3463.html

$$$$
P005091(P5091) .cdx
csChFnd80/12162516152D

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522

>  <Formula> (496)
C12H7Cl2NO3S2

>  <MolWeight> (496)
348.22488

>  <Cat> (496)
S7132

>  <Name> (496)
P5091 (P005091)

>  <Synonyms> (496)
N/A

>  <Target> (496)
DUB

>  <Form> (496)
free base

>  <CAS> (496)
882257-11-6

>  <URL> (496)
http://selleckchem.com/products/p5091-p005091.html

$$$$
S3922 (-)-epigallocatechin.cdx
csChFnd80/12162516152D

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>  <Mol_ID> (497)
523

>  <Formula> (497)
C15H14O7

>  <MolWeight> (497)
306.26746

>  <Cat> (497)
S3922

>  <Name> (497)
(-)-epigallocatechin

>  <Synonyms> (497)
N/A

>  <Target> (497)
Beta Amyloid

>  <Form> (497)
free base

>  <CAS> (497)
970-74-1

>  <URL> (497)
http://selleckchem.com/products/neg-rotation-epigallocatechin.html

$$$$
S3924 Ginsenoside Rb1.cdx
csChFnd80/12162516152D

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    3.6078    1.3892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8679    1.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2307   16.8945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   21.4761   16.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2399   18.2652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1717    1.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.6380   16.8821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4418   18.9717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0372   18.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6209   18.2882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.8085   16.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4658   20.3715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7919   18.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (498)
524

>  <Formula> (498)
C54H92O23

>  <MolWeight> (498)
1109.29448

>  <Cat> (498)
S3924

>  <Name> (498)
Ginsenoside Rb1

>  <Synonyms> (498)
Gypenoside ¢ó

>  <Target> (498)
ATPase,IFN,IRAK,NF-¦ÊB,NOS,TLR,TNF-alpha

>  <Form> (498)
free base

>  <CAS> (498)
41753-43-9

>  <URL> (498)
http://selleckchem.com/products/ginsenoside-rb1.html

$$$$
S3868 Harmine.cdx
csChFnd80/12162516152D

 16 18  0  0  0  0  0  0  0  0999 V2000
    6.3186    2.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0313    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    3.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238    2.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983    0.1451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4312    1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4198    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1355    2.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    0.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
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M  END
>  <Mol_ID> (499)
525

>  <Formula> (499)
C13H12N2O

>  <MolWeight> (499)
212.24718

>  <Cat> (499)
S3868

>  <Name> (499)
Harmine

>  <Synonyms> (499)
Telepathine

>  <Target> (499)
MAO,PPAR

>  <Form> (499)
free base

>  <CAS> (499)
442-51-3

>  <URL> (499)
http://selleckchem.com/products/harmine.html

$$$$
S3869 Methyl protocatechuate.cdx
csChFnd80/12162516152D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6226    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    2.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    2.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450    2.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203    2.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636    2.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
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  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (500)
526

>  <Formula> (500)
C8H8O4

>  <MolWeight> (500)
168.14672

>  <Cat> (500)
S3869

>  <Name> (500)
Methyl protocatechuate

>  <Synonyms> (500)
Methyl 3,4-dihydroxybenzoate; 3,4-Dihydroxybenzoic acid methyl ester; Protocatechuic Acid Methyl Ester

>  <Target> (500)
Others

>  <Form> (500)
free base

>  <CAS> (500)
2150-43-8

>  <URL> (500)
http://selleckchem.com/products/methyl-protocatechuate.html

$$$$
S3897 (-)-Arctigenin.cdx
csChFnd80/12162516152D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.3586    2.1648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9538    2.1536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1716    3.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8030    0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1222    3.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5637    3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1366    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7325    3.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3785    4.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1500    1.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730    1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9011    4.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7736    4.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5453    1.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5073    4.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
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  2  5  1  6  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
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 10 13  1  0  0  0  0
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 11 15  1  0  0  0  0
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 20 24  1  0  0  0  0
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 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (501)
527

>  <Formula> (501)
C21H24O6

>  <MolWeight> (501)
372.41166

>  <Cat> (501)
S3897

>  <Name> (501)
(-)-Arctigenin

>  <Synonyms> (501)
N/A

>  <Target> (501)
Influenza Virus

>  <Form> (501)
free base

>  <CAS> (501)
7770-78-7

>  <URL> (501)
http://selleckchem.com/products/neg-rotation-arctigenin.html

$$$$
S4783 Benzyl isothiocyanate.cdx
csChFnd80/12162516152D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4162    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    2.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    2.1266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (502)
528

>  <Formula> (502)
C8H7NS

>  <MolWeight> (502)
149.21288

>  <Cat> (502)
S4783

>  <Name> (502)
Benzyl isothiocyanate

>  <Synonyms> (502)
Benzoylthiocarbimide, Isothiocyanic Acid Benzoyl Ester

>  <Target> (502)
Antibiotics

>  <Form> (502)
free base

>  <CAS> (502)
622-78-6

>  <URL> (502)
http://selleckchem.com/products/benzyl-isothiocyanate.html

$$$$
S4785 Nicotinamide N-oxide.cdx
csChFnd80/12162516152D

 10 10  0  0  0  0  0  0  0  0999 V2000
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    3.6303    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    3.4874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (503)
529

>  <Formula> (503)
C6H6N2O2

>  <MolWeight> (503)
138.12404

>  <Cat> (503)
S4785

>  <Name> (503)
Nicotinamide N-oxide

>  <Synonyms> (503)
Nicotinamide 1-oxide, 1-oxynicotinamide, 1-Oxy-nicotinamide

>  <Target> (503)
CXCR

>  <Form> (503)
free base

>  <CAS> (503)
1986-81-8

>  <URL> (503)
http://selleckchem.com/products/nicotinamide-n-oxide.html

$$$$
S3951 Tannic acid.cdx
csChFnd80/12162516152D

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105115  2  0  0  0  0
106116  1  0  0  0  0
107117  1  0  0  0  0
111118  1  0  0  0  0
115119  1  0  0  0  0
115120  1  0  0  0  0
116121  1  0  0  0  0
116119  2  0  0  0  0
119122  1  0  0  0  0
M  END
>  <Mol_ID> (504)
530

>  <Formula> (504)
C76H52O46

>  <MolWeight> (504)
1701.19848

>  <Cat> (504)
S3951

>  <Name> (504)
Tannic acid

>  <Synonyms> (504)
Gallotannic acid

>  <Target> (504)
CXCR

>  <Form> (504)
free base

>  <CAS> (504)
1401-55-4

>  <URL> (504)
http://selleckchem.com/products/tannic-acid.html

$$$$
S3879 kaempferide.cdx
csChFnd80/12162516152D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  8 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (505)
531

>  <Formula> (505)
C16H12O6

>  <MolWeight> (505)
300.26288

>  <Cat> (505)
S3879

>  <Name> (505)
Kaempferide

>  <Synonyms> (505)
4'-Methylkaempferol, 4'-O-Methylkaempferol, Kaempferol 4'-methyl ether

>  <Target> (505)
EGFR

>  <Form> (505)
free base

>  <CAS> (505)
491-54-3

>  <URL> (505)
http://selleckchem.com/products/kaempferide.html

$$$$
S4978 Azathramycin.cdx
csChFnd80/12162516152D

 53 55  0  0  0  0  0  0  0  0999 V2000
    9.6836    8.4500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0240    6.3529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5980    6.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850    9.8686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8110    5.6539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8966    7.7511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2370    8.4500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0240    7.7511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5980    7.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4706    7.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4706    2.0970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1096    8.4500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2370    9.8686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5980   10.5677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2370    4.2557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4706    3.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6836    9.8686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0035    3.5362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850    8.4500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2576    1.3980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0913   12.8086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2370    5.6539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0240    2.0970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1096    9.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3102   11.8834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3226    7.7511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    5.6334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8966   10.5677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0240   10.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4803   10.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8966    6.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6145   10.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5511   12.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8110    9.8686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8275    1.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2576    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280   10.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8110    4.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2913   11.8013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8110    8.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4574    1.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622   10.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1925    7.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    1.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5151    8.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3226    6.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738   12.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8966   11.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7527    2.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6277   12.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3734    5.0165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8744    7.2165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1 10  1  6  0  0  0
 17  1  1  0  0  0  0
  2  8  1  0  0  0  0
  5  2  1  0  0  0  0
 22  2  1  0  0  0  0
  2 52  1  1  0  0  0
  3  5  1  0  0  0  0
  9  3  1  0  0  0  0
 27  3  2  0  0  0  0
  4 19  1  0  0  0  0
  4 30  1  1  0  0  0
 37  4  1  0  0  0  0
 14  4  1  0  0  0  0
  5 38  1  1  0  0  0
 12  6  1  0  0  0  0
  6 31  1  1  0  0  0
  7 10  1  0  0  0  0
  8  7  1  0  0  0  0
 13  7  1  0  0  0  0
  7 53  1  1  0  0  0
  8 40  1  6  0  0  0
 19  9  1  0  0  0  0
 11 16  1  0  0  0  0
 11 35  1  1  0  0  0
 41 11  1  0  0  0  0
 20 11  1  0  0  0  0
 12 26  1  6  0  0  0
 12 24  1  0  0  0  0
 29 13  1  0  0  0  0
 13 32  1  1  0  0  0
 42 13  1  0  0  0  0
 14 25  1  0  0  0  0
 14 34  1  1  0  0  0
 15 22  1  1  0  0  0
 16 15  1  0  0  0  0
 18 15  1  0  0  0  0
 28 17  1  0  0  0  0
 23 18  1  0  0  0  0
 19 43  1  6  0  0  0
 20 23  1  0  0  0  0
 20 36  1  1  0  0  0
 21 33  1  0  0  0  0
 25 21  1  0  0  0  0
 23 44  1  6  0  0  0
 24 28  1  0  0  0  0
 25 47  1  1  0  0  0
 45 26  1  0  0  0  0
 46 26  1  0  0  0  0
 28 48  1  6  0  0  0
 39 29  1  0  0  0  0
 33 39  1  0  0  0  0
 49 35  1  0  0  0  0
 39 50  1  6  0  0  0
 51 43  1  0  0  0  0
M  END
>  <Mol_ID> (506)
532

>  <Formula> (506)
C37H70N2O12

>  <MolWeight> (506)
734.9579

>  <Cat> (506)
S4978

>  <Name> (506)
Azathramycin

>  <Synonyms> (506)
Azaerythromycin A, Azaerythromycin

>  <Target> (506)
Antibiotics

>  <CAS> (506)
76801-85-9

>  <URL> (506)
http://selleckchem.com/products/azathramycin.html

$$$$
S4990 TBHQ.cdx
csChFnd80/12162516152D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8386    1.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261    1.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510    0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1423    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    3.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    1.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    3.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    3.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    3.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (507)
533

>  <Formula> (507)
C10H14O2

>  <MolWeight> (507)
166.21696

>  <Cat> (507)
S4990

>  <Name> (507)
TBHQ

>  <Synonyms> (507)
Tert-butylhydroquinone

>  <Target> (507)
Nrf2

>  <Form> (507)
free base

>  <CAS> (507)
1948-33-0

>  <URL> (507)
http://selleckchem.com/products/tbhq.html

$$$$
S4953 Usnic acid.cdx
csChFnd80/12162516152D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0222    2.1098    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6216    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0222    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    1.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6633    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    1.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218    4.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2225    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4264    2.1163    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2721    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    0.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4214    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6445    1.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    3.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    5.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6395    4.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6445    0.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 15  1  0  0  0  0
 12 17  2  0  0  0  0
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 13 19  1  0  0  0  0
 13 17  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
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 17 23  1  0  0  0  0
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 18 25  2  0  0  0  0
M  END
>  <Mol_ID> (508)
534

>  <Formula> (508)
C18H16O7

>  <MolWeight> (508)
344.31544

>  <Cat> (508)
S4953

>  <Name> (508)
Usnic acid

>  <Synonyms> (508)
Usniacin

>  <Target> (508)
Akt,ERK

>  <Form> (508)
free base

>  <CAS> (508)
125-46-2

>  <URL> (508)
http://selleckchem.com/products/usnic-acid.html

$$$$
S4959 Skatole.cdx
csChFnd80/12162516152D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.4298    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7628    2.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548    0.2584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817    1.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    3.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (509)
535

>  <Formula> (509)
C9H9N

>  <MolWeight> (509)
131.17446

>  <Cat> (509)
S4959

>  <Name> (509)
Skatole

>  <Synonyms> (509)
3-methylindole, Scatole

>  <Target> (509)
Bacterial

>  <CAS> (509)
83-34-1

>  <URL> (509)
http://selleckchem.com/products/skatole.html

$$$$
QUTENZA (capsaicin).cdx
csChFnd80/12162516152D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (510)
536

>  <Formula> (510)
C18H27NO3

>  <MolWeight> (510)
305.41188

>  <Cat> (510)
S1990

>  <Name> (510)
Capsaicin(Vanilloid)

>  <Synonyms> (510)
Qutenza, Vanilloid

>  <Target> (510)
TRP Channel

>  <CAS> (510)
404-86-4

>  <URL> (510)
http://selleckchem.com/products/capsaicin.html

$$$$
S4976 Sulfalene(SMPZ).cdx
csChFnd80/12162516152D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6195    7.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    5.6116    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979    7.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061    7.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    4.2116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2227    5.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227    5.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979    9.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061    9.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094    3.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255    9.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    4.2048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255   11.2334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046    1.4028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    1.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049    2.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (511)
537

>  <Formula> (511)
C11H12N4O3S

>  <MolWeight> (511)
280.30298

>  <Cat> (511)
S4976

>  <Name> (511)
Sulfalene (SMPZ)

>  <Synonyms> (511)
Butadiene sulfone, 3-Sulfolene

>  <Target> (511)
Others

>  <Form> (511)
free base

>  <CAS> (511)
152-47-6

>  <URL> (511)
http://selleckchem.com/products/sulfalene-smpz.html

$$$$
Sodium valproate.cdx
csChFnd80/12162516152D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (512)
538

>  <Formula> (512)
C8H15NaO2

>  <MolWeight> (512)
166.19327

>  <Cat> (512)
S1168

>  <Name> (512)
Valproic Acid (NSC 93819) sodium salt

>  <Synonyms> (512)
Sodium valproate,NSC 93819,2-Propylpentanoic Acid

>  <Target> (512)
Autophagy,GABA Receptor,HDAC,Mitophagy,Notch,PGC-1¦Á

>  <Form> (512)
Sodium salt

>  <CAS> (512)
1069-66-5

>  <URL> (512)
http://selleckchem.com/products/Sodium-valproate.html

$$$$
GW 5074.cdx
csChFnd80/12162516152D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1930    5.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5624    5.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4992    4.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0665    3.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6971    3.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8638    5.0218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0001    2.3634    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.9935    7.0990    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (513)
539

>  <Formula> (513)
C15H8Br2INO2

>  <MolWeight> (513)
520.94199

>  <Cat> (513)
S2872

>  <Name> (513)
GW5074

>  <Synonyms> (513)
N/A

>  <Target> (513)
Apoptosis related,Raf

>  <Form> (513)
free base

>  <CAS> (513)
220904-83-6

>  <URL> (513)
http://selleckchem.com/products/gw5074.html

$$$$
Methyl-Hesperidin.cdx
csChFnd80/12162516152D

 44 48  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    2.7927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4702    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6827    2.7927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4702    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7364    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5820    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5820    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7902    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7902    6.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0026    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  0  0  0
  7  8  1  0  0  0  0
  1  9  1  1  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  6  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
  6 33  1  6  0  0  0
  2 34  1  6  0  0  0
  3 35  1  6  0  0  0
 11 36  1  6  0  0  0
 13 37  1  6  0  0  0
 12 38  1  1  0  0  0
 19 39  1  0  0  0  0
 23 40  2  0  0  0  0
 31 41  1  0  0  0  0
 30 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 44  1  0  0  0  0
M  END
>  <Mol_ID> (514)
540

>  <Formula> (514)
C29H36O15

>  <MolWeight> (514)
624.58714

>  <Cat> (514)
S2323

>  <Name> (514)
Methyl-Hesperidin

>  <Synonyms> (514)
N/A

>  <Target> (514)
Akt,PKC

>  <Form> (514)
free base

>  <CAS> (514)
11013-97-1

>  <URL> (514)
http://selleckchem.com/products/Methyl-Hesperidin.html

$$$$
SNS-314 Mesylate.cdx
csChFnd80/12162516152D

 33 35  0  0  0  0  0  0  0  0999 V2000
    2.1148    5.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8810    3.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8162    9.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9771    8.8724    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.7283    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1283    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1283    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1283    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5283    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 24 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (515)
541

>  <Formula> (515)
C19H19ClN6O4S3

>  <MolWeight> (515)
527.03996

>  <Cat> (515)
S1154

>  <Name> (515)
SNS-314

>  <Synonyms> (515)
N/A

>  <Target> (515)
Aurora Kinase

>  <Form> (515)
Mesylate

>  <CAS> (515)
1057249-41-8

>  <URL> (515)
http://selleckchem.com/products/sns-314-mesylate.html

$$$$
Propranolol HCl.cdx
csChFnd80/12162516152D

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    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6784    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8075    1.7063    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
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 17 18  1  0  0  0  0
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M  END
>  <Mol_ID> (516)
542

>  <Formula> (516)
C16H22ClNO2

>  <MolWeight> (516)
295.80438

>  <Cat> (516)
S4076

>  <Name> (516)
Propranolol HCl

>  <Synonyms> (516)
AY-64043, ICI-45520, NCS-91523

>  <Target> (516)
Adrenergic Receptor

>  <Form> (516)
Hydrochloride

>  <CAS> (516)
318-98-9

>  <URL> (516)
http://selleckchem.com/products/propranolol-hcl.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/12162516152D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
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  6 11  2  0  0  0  0
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 16 19  2  0  0  0  0
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 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (517)
543

>  <Formula> (517)
C15H14O6

>  <MolWeight> (517)
290.26806

>  <Cat> (517)
S4722

>  <Name> (517)
(+)-Catechin

>  <Synonyms> (517)
Cianidanol, Catechinic acid, Catechuic acid, Catechin

>  <Target> (517)
Antioxidant

>  <Form> (517)
free base

>  <CAS> (517)
154-23-4

>  <URL> (517)
http://selleckchem.com/products/catechin.html

$$$$
S3810 Scutellarin.cdx
csChFnd80/12162516152D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.5054    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5054    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7095    2.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    6.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    6.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    4.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    2.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    2.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0509    2.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 18 15  1  1  0  0  0
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 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
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 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
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 22 26  1  6  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (518)
544

>  <Formula> (518)
C21H18O12

>  <MolWeight> (518)
462.36042

>  <Cat> (518)
S3810

>  <Name> (518)
Scutellarin

>  <Synonyms> (518)
Breviscapine, Breviscapin, Scutellarein-7-glucuronide

>  <Target> (518)
Akt,NF-¦ÊB,STAT

>  <Form> (518)
free base

>  <CAS> (518)
27740-01-8

>  <URL> (518)
http://selleckchem.com/products/scutellarin.html

$$$$
untitled.cdx
csChFnd80/12162516152D

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   14.5282    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    0.0024    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (519)
545

>  <Formula> (519)
C22H24BrFN4O2

>  <MolWeight> (519)
475.3539632

>  <Cat> (519)
S1046

>  <Name> (519)
Vandetanib (ZD6474)

>  <Synonyms> (519)
ZD6474

>  <Target> (519)
Apoptosis related,Autophagy,EGFR,ROS,VEGFR

>  <Form> (519)
free base

>  <CAS> (519)
443913-73-3

>  <URL> (519)
http://selleckchem.com/products/Vandetanib.html

$$$$
untitled.cdx
csChFnd80/12162516152D

 27 26  0  0  0  0  0  0  0  0999 V2000
   23.5990    4.5249    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.8990    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4990    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8114    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3865    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2990    5.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   17.9990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 11 12  1  0  0  0  0
  8 11  1  0  0  0  0
  7  8  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (520)
546

>  <Formula> (520)
C21H46NO4P

>  <MolWeight> (520)
407.568001

>  <Cat> (520)
S3056

>  <Name> (520)
Miltefosine

>  <Synonyms> (520)
Hexadecylphosphocholine

>  <Target> (520)
Akt

>  <Form> (520)
free base

>  <CAS> (520)
58066-85-6

>  <URL> (520)
http://selleckchem.com/products/miltefosine-hexadecylphosphocholine.html

$$$$
Ambroxol HCl.cdx
csChFnd80/12162516152D

 19 19  0  0  0  0  0  0  0  0999 V2000
    9.1000    3.4385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4000    2.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.4385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0000    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.4385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0758    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2261    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.2261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1452    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 10 17  1  0  0  0  0
  8  9  1  0  0  0  0
  7  8  1  0  0  0  0
  4  7  1  6  0  0  0
  1 18  1  1  0  0  0
M  END
>  <Mol_ID> (521)
547

>  <Formula> (521)
C13H19Br2ClN2O

>  <MolWeight> (521)
414.56376

>  <Cat> (521)
S3064

>  <Name> (521)
Ambroxol HCl

>  <Synonyms> (521)
N/A

>  <Target> (521)
Sodium Channel

>  <Form> (521)
Hydrochloride

>  <CAS> (521)
23828-92-4

>  <URL> (521)
http://selleckchem.com/products/ambroxol-hcl.html

$$$$
NU7026.cdx
csChFnd80/12162516152D

 21 24  0  0  0  0  0  0  0  0999 V2000
    4.8637    4.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6478    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0788    4.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    2.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8643    6.2946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618    0.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    2.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8648    9.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    6.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0724    6.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    2.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    8.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0738    8.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281    0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    2.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  7  1  1  0  0  0  0
  2  3  1  0  0  0  0
  5  2  2  0  0  0  0
  8  2  1  0  0  0  0
  6  4  1  0  0  0  0
  9  5  1  0  0  0  0
  6  5  1  0  0  0  0
 10  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  7  1  0  0  0  0
 11  8  2  0  0  0  0
 16  8  1  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 19 11  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 20 16  2  0  0  0  0
 21 19  2  0  0  0  0
 21 20  1  0  0  0  0
M  END
>  <Mol_ID> (522)
548

>  <Formula> (522)
C17H15NO3

>  <MolWeight> (522)
281.3059

>  <Cat> (522)
S2893

>  <Name> (522)
NU7026

>  <Synonyms> (522)
LY293646

>  <Target> (522)
Apoptosis related,DNA-PK,PI3K

>  <Form> (522)
Free Base

>  <CAS> (522)
154447-35-5

>  <URL> (522)
http://selleckchem.com/products/nu7026.html

$$$$
Prazosin hydrochloride.cdx
csChFnd80/12162516152D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    8.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2497    6.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6191    6.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3191    7.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3823    8.9597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7186    2.2578    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (523)
549

>  <Formula> (523)
C19H22ClN5O4

>  <MolWeight> (523)
419.86208

>  <Cat> (523)
S1424

>  <Name> (523)
Prazosin HCl

>  <Synonyms> (523)
cp-12299-1

>  <Target> (523)
Adrenergic Receptor

>  <Form> (523)
Hydrochloride

>  <CAS> (523)
19237-84-4

>  <URL> (523)
http://selleckchem.com/products/Prazosin-hydrochloride.html

$$$$
pim inhibitor I(SMI-4a).cdx
csChFnd80/12162516152D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4641    2.6922    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.5249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    4.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967    6.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3870    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7870    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7870    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3870    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2870    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  2  0  0  0  0
  8  9  1  0  0  0  0
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550

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C11H6F3NO2S

>  <MolWeight> (524)
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S8005

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SMI-4a

>  <Synonyms> (524)
TCS PIM-1 4a

>  <Target> (524)
Pim

>  <Form> (524)
free base

>  <CAS> (524)
438190-29-5

>  <URL> (524)
http://selleckchem.com/products/smi-4a.html

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551

>  <Formula> (525)
C22H22F3N3O3

>  <MolWeight> (525)
433.4235896

>  <Cat> (525)
S8002

>  <Name> (525)
GSK2636771

>  <Synonyms> (525)
N/A

>  <Target> (525)
PI3K

>  <Form> (525)
free base

>  <CAS> (525)
1372540-25-4

>  <URL> (525)
http://selleckchem.com/products/gsk2636771.html

$$$$
ACY-1215.cdx
csChFnd80/12162516152D

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>  <Mol_ID> (526)
552

>  <Formula> (526)
C24H27N5O3

>  <MolWeight> (526)
433.50288

>  <Cat> (526)
S8001

>  <Name> (526)
Ricolinostat (ACY-1215)

>  <Synonyms> (526)
Rocilinostat

>  <Target> (526)
Apoptosis related,HDAC

>  <Form> (526)
free base

>  <CAS> (526)
1316214-52-4

>  <URL> (526)
http://selleckchem.com/products/rocilinostat-acy-1215.html

$$$$
Tenovin-1.cdx
csChFnd80/12162516152D

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>  <Mol_ID> (527)
553

>  <Formula> (527)
C20H23N3O2S

>  <MolWeight> (527)
369.48052

>  <Cat> (527)
S8000

>  <Name> (527)
Tenovin-1

>  <Synonyms> (527)
N/A

>  <Target> (527)
Dehydrogenase,p53,Sirtuin

>  <Form> (527)
free base

>  <CAS> (527)
380315-80-0

>  <URL> (527)
http://selleckchem.com/products/tenovin-1.html

$$$$

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free base

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1188910-76-0

>  <URL> (528)
http://selleckchem.com/products/cep-32496.html

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Capivasertib (AZD5363)

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Akt

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free base

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1143532-39-1

>  <URL> (529)
http://selleckchem.com/products/azd5363.html

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Plerixafor.cdx
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CXCR,HIV

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>  <CAS> (530)
110078-46-1

>  <URL> (530)
http://selleckchem.com/products/plerixafor.html

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Rho

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HCl

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>  <URL> (531)
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  6 19  1  0  0  0  0
 10 20  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 27  1  0  0  0  0
M  END
>  <Mol_ID> (532)
558

>  <Formula> (532)
C22H17ClN6O

>  <MolWeight> (532)
416.86298

>  <Cat> (532)
S7028

>  <Name> (532)
Duvelisib (IPI-145)

>  <Synonyms> (532)
INK1197

>  <Target> (532)
PI3K

>  <Form> (532)
free base

>  <CAS> (532)
1201438-56-3

>  <URL> (532)
http://selleckchem.com/products/ipi-145-ink1197.html

$$$$
Necrostatin-1.cdx
csChFnd80/12162516152D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    4.1495    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5925    3.2128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8050    3.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5139    5.2822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1216    5.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4240    6.6367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0795    3.3453    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4474    6.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 15 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (533)
559

>  <Formula> (533)
C13H13N3OS

>  <MolWeight> (533)
259.32682

>  <Cat> (533)
S8037

>  <Name> (533)
Necrostatin-1

>  <Synonyms> (533)
Nec-1

>  <Target> (533)
Apoptosis related,Autophagy,IDO/TDO,RIP kinase,TNF-alpha

>  <Form> (533)
free base

>  <CAS> (533)
4311-88-0

>  <URL> (533)
http://selleckchem.com/products/necrostatin-1.html

$$$$
ABT-199.cdx
csChFnd80/12162516152D

 61 68  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249   15.3781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538   13.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   10.4854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   13.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183   10.7528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183   13.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   16.7733    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   17.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   17.4708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2037   18.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   16.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   17.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6826   19.5684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   18.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   17.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   16.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909   14.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
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  7  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13  7  2  0  0  0  0
 13 14  1  0  0  0  0
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 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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M  END
>  <Mol_ID> (534)
560

>  <Formula> (534)
C45H50ClN7O7S

>  <MolWeight> (534)
868.4392

>  <Cat> (534)
S8048

>  <Name> (534)
Venetoclax (ABT-199)

>  <Synonyms> (534)
GDC-0199

>  <Target> (534)
Autophagy,Bcl-2

>  <Form> (534)
free base

>  <CAS> (534)
1257044-40-8

>  <URL> (534)
http://selleckchem.com/products/abt-199.html

$$$$
Oprozomib (ONX 0912).cdx
csChFnd80/12162516152D

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    7.0774    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2899    4.2049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5023    3.5049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.7147    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9272    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1396    4.2049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7147    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3520    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (535)
561

>  <Formula> (535)
C25H32N4O7S

>  <MolWeight> (535)
532.60918

>  <Cat> (535)
S7049

>  <Name> (535)
Oprozomib (ONX 0912)

>  <Synonyms> (535)
PR-047

>  <Target> (535)
Proteasome

>  <Form> (535)
free base

>  <CAS> (535)
935888-69-0

>  <URL> (535)
http://selleckchem.com/products/oprozomib-onx-0912.html

$$$$
VX661.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (536)
562

>  <Formula> (536)
C26H27F3N2O6

>  <MolWeight> (536)
520.4975896

>  <Cat> (536)
S7059

>  <Name> (536)
Tezacaftor?(VX-661)

>  <Synonyms> (536)
N/A

>  <Target> (536)
CFTR

>  <Form> (536)
free base

>  <CAS> (536)
1152311-62-0

>  <URL> (536)
http://selleckchem.com/products/vx-661.html

$$$$
(+)-JQ1.cdx
csChFnd80/12162516152D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (537)
563

>  <Formula> (537)
C23H25ClN4O2S

>  <MolWeight> (537)
456.9882

>  <Cat> (537)
S7110

>  <Name> (537)
(+)-JQ1

>  <Synonyms> (537)
N/A

>  <Target> (537)
Autophagy,Epigenetic Reader Domain,NSD,Target Protein Ligand

>  <Form> (537)
free base

>  <CAS> (537)
1268524-70-4

>  <URL> (537)
http://selleckchem.com/products/jq1.html

$$$$
Butein.cdx
csChFnd80/12162516152D

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    3.6599    3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (538)
564

>  <Formula> (538)
C15H12O5

>  <MolWeight> (538)
272.25278

>  <Cat> (538)
S8036

>  <Name> (538)
Butein

>  <Synonyms> (538)
N/A

>  <Target> (538)
EGFR

>  <Form> (538)
free base

>  <CAS> (538)
487-52-5

>  <URL> (538)
http://selleckchem.com/products/butein.html

$$$$
Zebularine.cdx
csChFnd80/12162516152D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.3523    2.1729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  CFW   2 BOND_GSTEREO 5
M  END
>  <Mol_ID> (539)
565

>  <Formula> (539)
C9H12N2O5

>  <MolWeight> (539)
228.20198

>  <Cat> (539)
S7113

>  <Name> (539)
Zebularine (NSC 309132)

>  <Synonyms> (539)
4-Deoxyuridine

>  <Target> (539)
DNA Methyltransferase

>  <Form> (539)
free base

>  <CAS> (539)
3690-10-6

>  <URL> (539)
http://selleckchem.com/products/zebularine.html

$$$$
GDC-0349.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (540)
566

>  <Formula> (540)
C24H32N6O3

>  <MolWeight> (540)
452.54928

>  <Cat> (540)
S8040

>  <Name> (540)
GDC-0349

>  <Synonyms> (540)
RG-7603

>  <Target> (540)
mTOR

>  <Form> (540)
free base

>  <CAS> (540)
1207360-89-1

>  <URL> (540)
http://selleckchem.com/products/gdc-0349.html

$$$$
SBC-115076.cdx
csChFnd80/12162516152D

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>  <Mol_ID> (541)
567

>  <Formula> (541)
C31H33N3O5

>  <MolWeight> (541)
527.61082

>  <Cat> (541)
S7976

>  <Name> (541)
SBC-115076

>  <Synonyms> (541)
N/A

>  <Target> (541)
PCSK9

>  <Form> (541)
free base

>  <CAS> (541)
489415-96-5

>  <URL> (541)
http://selleckchem.com/products/sbc-115076.html

$$$$
untitled.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (542)
568

>  <Formula> (542)
C21H16N6O2S2

>  <MolWeight> (542)
448.52074

>  <Cat> (542)
S1118

>  <Name> (542)
XL147 analogue

>  <Synonyms> (542)
SAR245408

>  <Target> (542)
Apoptosis related,PI3K

>  <Form> (542)
Free Base

>  <CAS> (542)
956958-53-5

>  <URL> (542)
http://selleckchem.com/products/XL147.html

$$$$
s1023.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (543)
569

>  <Formula> (543)
C22H24ClN3O4

>  <MolWeight> (543)
429.89666

>  <Cat> (543)
S1023

>  <Name> (543)
Erlotinib (OSI-774) HCl

>  <Synonyms> (543)
CP358774, NSC 718781,OSI-774 HCl

>  <Target> (543)
Autophagy,EGFR

>  <Form> (543)
Hydrochloride

>  <CAS> (543)
183319-69-9

>  <URL> (543)
http://selleckchem.com/products/Erlotinib-Hydrochloride.html

$$$$

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    7.4124   -6.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -7.6573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0962   -4.6427    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.6962   -4.6427    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 11 18  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 28 29  2  0  0  0  0
 27 29  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 30  2  0  0  0  0
 21 31  1  0  0  0  0
 20 28  1  0  0  0  0
 15 19  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
>  <Mol_ID> (544)
570

>  <Formula> (544)
C20H19N5Na2O6

>  <MolWeight> (544)
471.3743

>  <Cat> (544)
S1135

>  <Name> (544)
Pemetrexed (LY-231514) disodium

>  <Synonyms> (544)
LY-231514 disodium

>  <Target> (544)
Apoptosis related,Autophagy,DHFR,DNA/RNA Synthesis,Thymidylate Synthase

>  <Form> (544)
Disodium salt

>  <CAS> (544)
150399-23-8

>  <URL> (544)
http://selleckchem.com/products/Pemetrexed-disodium.html

$$$$
Gemcitabine hydrochloride.cdx
csChFnd80/12162516152D

 19 19  0  0  0  0  0  0  0  0999 V2000
    5.6413    5.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8533    5.7651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0661    5.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0670    3.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8550    2.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6421    3.6644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4284    5.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508    3.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4301    2.9636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2846    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    1.2793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2146    2.4913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8222    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6542    1.2810    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2782    5.7665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2686    2.9573    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 13 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
  3 18  1  0  0  0  0
 12 13  1  1  0  0  0
  9  6  1  1  0  0  0
 11 15  1  6  0  0  0
M  END
>  <Mol_ID> (545)
571

>  <Formula> (545)
C9H12ClF2N3O4

>  <MolWeight> (545)
299.6590864

>  <Cat> (545)
S1149

>  <Name> (545)
Gemcitabine (LY-188011) HCl

>  <Synonyms> (545)
NSC 613327,LY-188011 HCl

>  <Target> (545)
Autophagy,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite

>  <Form> (545)
Hydrochloride

>  <CAS> (545)
122111-03-9

>  <URL> (545)
http://selleckchem.com/products/Gemcitabine-Hydrochloride(Gemzar).html

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/12162516152D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    5.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    7.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    8.2003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6701    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    4.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    4.3181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1915    2.9912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5561    2.7012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2579    1.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9084    2.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9185    4.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1938    1.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2708    0.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6231    0.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6130    1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2507    2.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8984    3.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2843    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2372    3.9529    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.8748    5.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5895    3.5906    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9888    1.1030    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  2  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 16  1  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (546)
572

>  <Formula> (546)
C16H15BrClN5O4S

>  <MolWeight> (546)
488.7434

>  <Cat> (546)
S1205

>  <Name> (546)
PIK-75 HCl

>  <Synonyms> (546)
N/A

>  <Target> (546)
DNA-PK,PI3K

>  <Form> (546)
Hydrochloride

>  <CAS> (546)
372196-77-5

>  <URL> (546)
http://selleckchem.com/products/PIK-75-Hydrochloride.html

$$$$
Imiquimod.cdx
csChFnd80/12162516152D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.7764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.9438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3999    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7646    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6981    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1957    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  5  1  0  0  0  0
  6 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (547)
573

>  <Formula> (547)
C14H16N4

>  <MolWeight> (547)
240.30364

>  <Cat> (547)
S1211

>  <Name> (547)
Imiquimod (R-837)

>  <Synonyms> (547)
Aldara,R-837, S-26308

>  <Target> (547)
Immunology & Inflammation related

>  <Form> (547)
free base

>  <CAS> (547)
99011-02-6

>  <URL> (547)
http://selleckchem.com/products/Imiquimod.html

$$$$
S1037.cdx
csChFnd80/12162516152D

 31 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (548)
574

>  <Formula> (548)
C25H52NO4P

>  <MolWeight> (548)
461.658441

>  <Cat> (548)
S1037

>  <Name> (548)
Perifosine (KRX-0401)

>  <Synonyms> (548)
NSC639966, D21266

>  <Target> (548)
Akt

>  <Form> (548)
free base

>  <CAS> (548)
157716-52-4

>  <URL> (548)
http://selleckchem.com/products/Perifosine.html

$$$$
D-glutamine.cdx
csChFnd80/12162516152D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  9  2  0  0  0  0
  5 10  1  6  0  0  0
M  END
>  <Mol_ID> (549)
575

>  <Formula> (549)
C5H10N2O3

>  <MolWeight> (549)
146.1445

>  <Cat> (549)
S1893

>  <Name> (549)
D-glutamine

>  <Synonyms> (549)
N/A

>  <Target> (549)
GluR

>  <Form> (549)
free base

>  <CAS> (549)
5959-95-5

>  <URL> (549)
http://selleckchem.com/products/D-glutamine.html

$$$$
bms-707035.cdx
csChFnd80/12162516152D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (550)
576

>  <Formula> (550)
C18H11N3O2S

>  <MolWeight> (550)
333.36384

>  <Cat> (550)
S1360

>  <Name> (550)
GSK1059615

>  <Synonyms> (550)
N/A

>  <Target> (550)
mTOR,PI3K

>  <Form> (550)
Free Base

>  <CAS> (550)
958852-01-2

>  <URL> (550)
http://selleckchem.com/products/GSK1059615.html

$$$$

csChFnd80/12162516152D

 36 38  0  0  0  0  0  0  0  0999 V2000
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   11.7330   10.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0  0  0  0
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 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (551)
577

>  <Formula> (551)
C25H33FN6O3S

>  <MolWeight> (551)
516.6313232

>  <Cat> (551)
S1494

>  <Name> (551)
Ralimetinib (LY2228820) dimesylate

>  <Synonyms> (551)
N/A

>  <Target> (551)
p38 MAPK

>  <Form> (551)
dimesylate

>  <CAS> (551)
862507-23-1

>  <URL> (551)
http://selleckchem.com/products/LY2228820.html

$$$$
CCT129202.cdx
csChFnd80/12162516152D

 34 38  0  0  0  0  0  0  0  0999 V2000
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    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    6.0453    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3243    8.5184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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 34 30  2  0  0  0  0
M  END
>  <Mol_ID> (552)
578

>  <Formula> (552)
C23H25ClN8OS

>  <MolWeight> (552)
497.0156

>  <Cat> (552)
S1519

>  <Name> (552)
CCT129202

>  <Synonyms> (552)
N/A

>  <Target> (552)
Aurora Kinase

>  <Form> (552)
Free Base

>  <CAS> (552)
942947-93-5

>  <URL> (552)
http://selleckchem.com/products/CCT129202.html

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/12162516152D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8440    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2646    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9075    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2769    1.5656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8200    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  5  8  1  0  0  0  0
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 13  9  1  0  0  0  0
  9  2  1  1  0  0  0
 11 14  1  1  0  0  0
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 12 16  1  6  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (553)
579

>  <Formula> (553)
C9H13N3O5

>  <MolWeight> (553)
243.21662

>  <Cat> (553)
S1648

>  <Name> (553)
Cytarabine (U-19920A)

>  <Synonyms> (553)
Cytarabin,Ara-C,Arabinofuranosyl Cytidine,Cytosine ¦Â-D-arabinofuranoside,Cytosine arabinoside,NSC 63878,NSC 287459,U-19920A

>  <Target> (553)
Apoptosis related,Autophagy,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite

>  <Form> (553)
free base

>  <CAS> (553)
147-94-4

>  <URL> (553)
http://selleckchem.com/products/Cytarabine(Cytosar-U).html

$$$$
Sodium butyrate.cdx
csChFnd80/12162516152D

  7  5  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
M  END
>  <Mol_ID> (554)
580

>  <Formula> (554)
C4H7NaO2

>  <MolWeight> (554)
110.08695

>  <Cat> (554)
S1999

>  <Name> (554)
Sodium butyrate

>  <Synonyms> (554)
NaB, Butanoic acid sodium salt

>  <Target> (554)
Apoptosis related,Autophagy,HDAC

>  <Form> (554)
Sodium Salt

>  <CAS> (554)
156-54-7

>  <URL> (554)
http://selleckchem.com/products/Sodium-butyrate.html

$$$$
Taurine.cdx
csChFnd80/12162516152D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  2  0  0  0  0
M  END
>  <Mol_ID> (555)
581

>  <Formula> (555)
C2H7NO3S

>  <MolWeight> (555)
125.14688

>  <Cat> (555)
S2008

>  <Name> (555)
Taurine

>  <Synonyms> (555)
N/A

>  <Target> (555)
Others

>  <Form> (555)
free base

>  <CAS> (555)
107-35-7

>  <URL> (555)
http://selleckchem.com/products/Taurine.html

$$$$
Itraconazole.cdx
csChFnd80/12162516152D

 49 55  0  0  0  0  0  0  0  0999 V2000
   13.1467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0467    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1467    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8467    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2419    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6516    2.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9419    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0419    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9419    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4370    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1370    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5370    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2370    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5370    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1370    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6321    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4550    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7865    2.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7865    3.6075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4550    4.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0239    0.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9152    1.3875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   28.1897    1.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7694    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3184    1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9540    4.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5589    4.1158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7360    5.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4045    4.8158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4045    3.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7360    2.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    6.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    4.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    5.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    3.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    3.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    2.1146    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3676    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0287    7.1546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4114    6.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0470    8.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    9.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096    8.5373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
  8 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  1  0  0  0  0
 33 36  1  1  0  0  0
 33 37  1  6  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 42 43  1  0  0  0  0
 40 44  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 45  1  0  0  0  0
M  END
>  <Mol_ID> (556)
582

>  <Formula> (556)
C35H38Cl2N8O4

>  <MolWeight> (556)
705.63342

>  <Cat> (556)
S2476

>  <Name> (556)
Itraconazole?(R 51211)

>  <Synonyms> (556)
R 51211

>  <Target> (556)
Autophagy,Fungal,Hedgehog/Smoothened,P450 (e.g. CYP17)

>  <Form> (556)
free base

>  <CAS> (556)
84625-61-6

>  <URL> (556)
http://selleckchem.com/products/Itraconazole(Sporanox).html

$$$$
Salbutamol sulfate.cdx
csChFnd80/12162516152D

 22 21  0  0  0  0  0  0  0  0999 V2000
    6.0664    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    6.1683    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6415    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    7.5683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    6.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    5.4683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    3.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (557)
583

>  <Formula> (557)
C13H23NO7S

>  <MolWeight> (557)
337.38922

>  <Cat> (557)
S2507

>  <Name> (557)
Salbutamol Sulfate

>  <Synonyms> (557)
Albuterol, Ventolin, Aerolin, Ventorlin, Asthalin, Asthavent

>  <Target> (557)
Adrenergic Receptor

>  <Form> (557)
Sulfate

>  <CAS> (557)
51022-70-9

>  <URL> (557)
http://selleckchem.com/products/Salbutamol-sulfate(Albuterol).html

$$$$
untitled.cdx
csChFnd80/12162516152D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 15 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 23 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (558)
584

>  <Formula> (558)
C19H12F4N4O2

>  <MolWeight> (558)
404.3177928

>  <Cat> (558)
S6005

>  <Name> (558)
VX-702

>  <Synonyms> (558)
N/A

>  <Target> (558)
p38 MAPK

>  <Form> (558)
free base

>  <CAS> (558)
745833-23-2

>  <URL> (558)
http://selleckchem.com/products/VX-702.html

$$$$
Ketanserin.cdx
csChFnd80/12162516152D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7448    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7448    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    2.0976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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 28 22  1  0  0  0  0
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M  END
>  <Mol_ID> (559)
585

>  <Formula> (559)
C22H22FN3O3

>  <MolWeight> (559)
395.4267832

>  <Cat> (559)
S2232

>  <Name> (559)
Ketanserin

>  <Synonyms> (559)
R41468, Ketanserinum

>  <Target> (559)
5-HT Receptor

>  <Form> (559)
Free Base

>  <CAS> (559)
74050-98-9

>  <URL> (559)
http://selleckchem.com/products/Ketanserin-Vulketan-Gel.html

$$$$
PK-1587.cdx
csChFnd80/12162516152D

 45 50  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (560)
586

>  <Formula> (560)
C32H41N9O4

>  <MolWeight> (560)
615.72584

>  <Cat> (560)
S2628

>  <Name> (560)
Gedatolisib (PKI-587)

>  <Synonyms> (560)
PF-05212384

>  <Target> (560)
mTOR,PI3K

>  <Form> (560)
Free Base

>  <CAS> (560)
1197160-78-3

>  <URL> (560)
http://selleckchem.com/products/pki587.html

$$$$
Flubendazole.cdx
csChFnd80/12162516152D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0423    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
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 14  4  1  0  0  0  0
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M  END
>  <Mol_ID> (561)
587

>  <Formula> (561)
C16H12FN3O3

>  <MolWeight> (561)
313.2831832

>  <Cat> (561)
S1837

>  <Name> (561)
Flubendazole

>  <Synonyms> (561)
Flumoxanal, NSC 313680

>  <Target> (561)
Autophagy,Parasite

>  <Form> (561)
free base

>  <CAS> (561)
31430-15-6

>  <URL> (561)
http://selleckchem.com/products/flubendazole-flutelmium.html

$$$$
CCT137690.cdx
csChFnd80/12162516152D

 36 41  0  0  0  0  0  0  0  0999 V2000
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    3.4240    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (562)
588

>  <Formula> (562)
C26H31BrN8O

>  <MolWeight> (562)
551.48134

>  <Cat> (562)
S2744

>  <Name> (562)
CCT137690

>  <Synonyms> (562)
N/A

>  <Target> (562)
Aurora Kinase

>  <Form> (562)
Free Base

>  <CAS> (562)
1095382-05-0

>  <URL> (562)
http://selleckchem.com/products/cct137690.html

$$$$
P22077.cdx
csChFnd80/12162516152D

 20 21  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 12  1  0  0  0  0
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  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (563)
589

>  <Formula> (563)
C12H7F2NO3S2

>  <MolWeight> (563)
315.3156864

>  <Cat> (563)
S7133

>  <Name> (563)
P22077

>  <Synonyms> (563)
N/A

>  <Target> (563)
DUB

>  <Form> (563)
free base

>  <CAS> (563)
1247819-59-5

>  <URL> (563)
http://selleckchem.com/products/p22077.html

$$$$
PR-619.cdx
csChFnd80/12162516152D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  2  7  1  0  0  0  0
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  1  9  1  0  0  0  0
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  9 10  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
M  END
>  <Mol_ID> (564)
590

>  <Formula> (564)
C7H5N5S2

>  <MolWeight> (564)
223.2781

>  <Cat> (564)
S7130

>  <Name> (564)
PR-619

>  <Synonyms> (564)
N/A

>  <Target> (564)
Autophagy,DUB

>  <Form> (564)
free base

>  <CAS> (564)
2645-32-1

>  <URL> (564)
http://selleckchem.com/products/pr-619.html

$$$$

csChFnd80/12162516152D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    6.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    8.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.3438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  9 10  2  0  0  0  0
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  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  2 15  1  0  0  0  0
 12 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 23 36  1  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (565)
591

>  <Formula> (565)
C26H24N6O4S

>  <MolWeight> (565)
516.57156

>  <Cat> (565)
S4236

>  <Name> (565)
Proflavine Hemisulfate

>  <Synonyms> (565)
N/A

>  <Target> (565)
Anti-infection,DNA/RNA Synthesis

>  <Form> (565)
Sulfate

>  <CAS> (565)
1811-28-5

>  <URL> (565)
http://selleckchem.com/products/proflavine-hemisulfate.html

$$$$
Colistin sulfate.cdx
csChFnd80/12162516152D

187182  0  0  0  0  0  0  0  0999 V2000
   18.8613   24.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2661   24.0834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.9661   25.2958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3661   25.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0661   26.5083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0661   24.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9661   22.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3661   22.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0661   21.6585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613   22.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613   25.2958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7613   25.2958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0613   26.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0613   24.0834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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592

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C104H206N32O46S5

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2801.26024

>  <Cat> (566)
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>  <Name> (566)
Colistin Sulfate

>  <Synonyms> (566)
Polymixin E Sulfate

>  <Target> (566)
Bacterial

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Sulfate

>  <CAS> (566)
1264-72-8

>  <URL> (566)
http://selleckchem.com/products/colistin-sulfate.html

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593

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>  <Cat> (567)
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DBeQ

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>  <Target> (567)
p97

>  <Form> (567)
free base

>  <CAS> (567)
177355-84-9

>  <URL> (567)
http://selleckchem.com/products/dbeq.html

$$$$
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csChFnd80/12162516152D

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    1.2144    6.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  1  0  0  0
  2  3  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
 10  6  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
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 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
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M  END
>  <Mol_ID> (568)
594

>  <Formula> (568)
C15H27N5O5

>  <MolWeight> (568)
357.40538

>  <Cat> (568)
S7379

>  <Name> (568)
E-64

>  <Synonyms> (568)
N/A

>  <Target> (568)
Apoptosis related,Cathepsin B,Cysteine Protease,Parasite

>  <Form> (568)
free base

>  <CAS> (568)
66701-25-5

>  <URL> (568)
http://selleckchem.com/products/e-64.html

$$$$
PYR 41.cdx
csChFnd80/12162516152D

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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  2  0  0  0  0
  3  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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M  END
>  <Mol_ID> (569)
595

>  <Formula> (569)
C17H13N3O7

>  <MolWeight> (569)
371.30102

>  <Cat> (569)
S7129

>  <Name> (569)
PYR-41

>  <Synonyms> (569)
N/A

>  <Target> (569)
Apoptosis related,E1 Activating

>  <Form> (569)
free base

>  <CAS> (569)
418805-02-4

>  <URL> (569)
http://selleckchem.com/products/pyr-41.html

$$$$
BI-847325.cdx
csChFnd80/12162516152D

 35 38  0  0  0  0  0  0  0  0999 V2000
    7.2436    4.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2436    3.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4561    2.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0000    3.0504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8229    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0000    5.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4976    7.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7958    6.9325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2269    8.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7227   10.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (570)
596

>  <Formula> (570)
C29H28N4O2

>  <MolWeight> (570)
464.55822

>  <Cat> (570)
S7843

>  <Name> (570)
BI-847325

>  <Synonyms> (570)
N/A

>  <Target> (570)
Aurora Kinase,MEK

>  <Form> (570)
free base

>  <CAS> (570)
1207293-36-4

>  <URL> (570)
http://selleckchem.com/products/bi-847325.html

$$$$
LRRK2-IN-1.cdx
csChFnd80/12162516152D

 42 47  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (571)
597

>  <Formula> (571)
C31H38N8O3

>  <MolWeight> (571)
570.68522

>  <Cat> (571)
S7584

>  <Name> (571)
LRRK2-IN-1

>  <Synonyms> (571)
N/A

>  <Target> (571)
LRRK2

>  <Form> (571)
free base

>  <CAS> (571)
1234480-84-2

>  <URL> (571)
http://selleckchem.com/products/lrrk2-in-1.html

$$$$
Dexamethasone sodium phosphate.cdx
csChFnd80/12162516152D

 36 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (572)
598

>  <Formula> (572)
C22H28FNa2O8P

>  <MolWeight> (572)
516.4046242

>  <Cat> (572)
S4028

>  <Name> (572)
Dexamethasone Sodium Phosphate

>  <Synonyms> (572)
Dexamethasone?21-phosphate disodium salt

>  <Target> (572)
Autophagy,Complement System,COVID-19,COX,IL Receptor

>  <Form> (572)
Disodium salt

>  <CAS> (572)
55203-24-2

>  <URL> (572)
http://selleckchem.com/products/dexamethasone-sodium-phosphate.html

$$$$
KN-93 H3PO4.cdx
csChFnd80/12162516152D

 39 40  0  0  0  0  0  0  0  0999 V2000
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   12.1235    6.8285    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4853    8.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4668    4.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3360    6.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4235    5.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1235    9.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (573)
599

>  <Formula> (573)
C26H32ClN2O8PS

>  <MolWeight> (573)
599.032641

>  <Cat> (573)
S7423

>  <Name> (573)
KN-93 Phosphate

>  <Synonyms> (573)
N/A

>  <Target> (573)
Autophagy,CaMK

>  <Form> (573)
Phosphate

>  <CAS> (573)
1188890-41-6

>  <URL> (573)
http://selleckchem.com/products/kn-93-phosphate.html

$$$$
GDC0623.cdx
csChFnd80/12162516152D

 25 27  0  0  0  0  0  0  0  0999 V2000
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   11.0057    6.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 10  1  0  0  0  0
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 16 11  1  0  0  0  0
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 23 24  1  0  0  0  0
 19 25  2  0  0  0  0
M  END
>  <Mol_ID> (574)
600

>  <Formula> (574)
C16H14FIN4O3

>  <MolWeight> (574)
456.2102332

>  <Cat> (574)
S7553

>  <Name> (574)
GDC-0623

>  <Synonyms> (574)
G-868

>  <Target> (574)
MEK

>  <Form> (574)
free base

>  <CAS> (574)
1168091-68-6

>  <URL> (574)
http://selleckchem.com/products/gdc-0623.html

$$$$
AZD8186.cdx
csChFnd80/12162516152D

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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 12  1  0  0  0  0
M  END
>  <Mol_ID> (575)
602

>  <Formula> (575)
C24H25F2N3O4

>  <MolWeight> (575)
457.4698064

>  <Cat> (575)
S7694

>  <Name> (575)
AZD8186

>  <Synonyms> (575)
N/A

>  <Target> (575)
PI3K

>  <Form> (575)
free base

>  <CAS> (575)
1627494-13-6

>  <URL> (575)
http://selleckchem.com/products/azd8186.html

$$$$
Dibutyryl-cAMP.cdx
csChFnd80/12162516152D

 33 36  0  0  0  0  0  0  0  0999 V2000
   12.3931    8.4614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3931    7.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1804    6.3579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9653    7.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9653    8.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1804    9.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6340    6.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8098    7.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6340    8.8945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1804   10.5624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5628    3.0193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9188    3.0193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6340    3.8410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7383    4.5438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8327    3.8410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9188    2.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5628    2.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8327    4.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6176    5.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3893   11.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5982   10.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8070   11.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3893   12.6562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0159   10.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1277    1.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1277    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3365    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5454    1.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7543    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245    3.5604    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    0.9899    3.1511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1411    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    1.4698    4.6640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 11  1  0  0  0  0
 12 16  1  1  0  0  0
 11 17  1  1  0  0  0
 15 18  1  0  0  0  0
 13  7  1  1  0  0  0
 18 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 17  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  2  0  0  0  0
 31 32  1  0  0  0  0
M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (576)
603

>  <Formula> (576)
C18H23N5NaO8P

>  <MolWeight> (576)
491.367451

>  <Cat> (576)
S7858

>  <Name> (576)
Dibutyryl-cAMP (Bucladesine)

>  <Synonyms> (576)
dbcAMP

>  <Target> (576)
PDE,PKA

>  <Form> (576)
sodium salt

>  <CAS> (576)
16980-89-5

>  <URL> (576)
http://selleckchem.com/products/dibutyryl-camp-bucladesine.html

$$$$
8-Bromo-cAMP.cdx
csChFnd80/12162516152D

 24 27  0  0  0  0  0  0  0  0999 V2000
   11.7109    6.6719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7109    5.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4989    4.5695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2844    5.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2844    6.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4989    7.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9538    4.8390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1300    5.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9538    7.1047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4989    8.7718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    1.2327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2390    1.2327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9538    2.0539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0591    2.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545    2.0539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2390    0.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    0.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401    3.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476    1.7734    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    0.3138    1.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    0.7934    2.8765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7356    5.9717    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 11  1  0  0  0  0
 12 16  1  1  0  0  0
 11 17  1  1  0  0  0
 15 18  1  0  0  0  0
 13  7  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
  8 24  1  0  0  0  0
 21 22  1  0  0  0  0
M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (577)
604

>  <Formula> (577)
C10H10BrN5NaO6P

>  <MolWeight> (577)
430.083831

>  <Cat> (577)
S7857

>  <Name> (577)
8-Bromo-cAMP

>  <Synonyms> (577)
8-Br-Camp,8-Bromo-cAMP Sodium

>  <Target> (577)
PKA

>  <Form> (577)
sodium salt

>  <CAS> (577)
76939-46-3

>  <URL> (577)
http://selleckchem.com/products/8-bromo-camp.html

$$$$
(R)-2-Hydroxyglutarate .cdx
csChFnd80/12162516152D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2788    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.1000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3 10  2  0  0  0  0
  6 11  1  6  0  0  0
  7 12  2  0  0  0  0
  1  2  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (578)
605

>  <Formula> (578)
C5H6Na2O5

>  <MolWeight> (578)
192.07768

>  <Cat> (578)
S7873

>  <Name> (578)
Disodium (R)-2-Hydroxyglutarate

>  <Synonyms> (578)
D-¦Á-Hydroxyglutaric acid disodium

>  <Target> (578)
ROS

>  <Form> (578)
disodium salt

>  <CAS> (578)
103404-90-6

>  <URL> (578)
http://selleckchem.com/products/disodium-r-2-hydroxyglutarate.html

$$$$
GDC-0032 (RG-7604).cdx
csChFnd80/12162516152D

 34 38  0  0  0  0  0  0  0  0999 V2000
    6.2318    8.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2318    7.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4443    6.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6567    7.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6567    8.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4443    9.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7513    6.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1162    6.4788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7236    7.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1162    9.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7513    9.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6258    4.7729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9131    4.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8342    5.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2236    2.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0236    9.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8773   10.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079   10.8211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079    9.6087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446    8.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3024    1.8082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0205    0.6064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3854    0.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5109    2.3123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9129    1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4360    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    9.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745   10.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0329    9.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662    8.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032   11.6704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.4178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0663    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3511    3.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 15  2  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 34  1  0  0  0  0
M  END
>  <Mol_ID> (579)
606

>  <Formula> (579)
C24H28N8O2

>  <MolWeight> (579)
460.53152

>  <Cat> (579)
S7103

>  <Name> (579)
Taselisib (GDC 0032)

>  <Synonyms> (579)
RG7604

>  <Target> (579)
PI3K

>  <Form> (579)
free base

>  <CAS> (579)
1282512-48-4

>  <URL> (579)
http://selleckchem.com/products/gdc-0032.html

$$$$
Tiplaxtinin(PAI-039).cdx
csChFnd80/12162516152D

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.2620    5.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0183    3.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    4.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    5.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4510    1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8204    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2530    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6224    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5592    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1266    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7571    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4510    6.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5142    7.8822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1827    8.4852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8103    6.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495    7.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    7.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    7.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    5.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.8753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8753    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 29 32  1  0  0  0  0
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 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (580)
607

>  <Formula> (580)
C24H16F3NO4

>  <MolWeight> (580)
439.3833496

>  <Cat> (580)
S7922

>  <Name> (580)
Tiplaxtinin (PAI-039)

>  <Synonyms> (580)
N/A

>  <Target> (580)
PAI-1

>  <Form> (580)
free base

>  <CAS> (580)
393105-53-8

>  <URL> (580)
http://selleckchem.com/products/tiplaxtinin-pai-039.html

$$$$
SBI-0206965.cdx
csChFnd80/12162516152D

 31 33  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (581)
608

>  <Formula> (581)
C21H21BrN4O5

>  <MolWeight> (581)
489.31924

>  <Cat> (581)
S7885

>  <Name> (581)
SBI-0206965

>  <Synonyms> (581)
N/A

>  <Target> (581)
Apoptosis related,Autophagy,ULK

>  <Form> (581)
free base

>  <CAS> (581)
1884220-36-3

>  <URL> (581)
http://selleckchem.com/products/sbi-0206965.html

$$$$
SB239063.cdx
csChFnd80/12162516152D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0801    6.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4425    7.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4525    8.5403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1002    8.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7379    6.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8149    9.8926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9557    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2468    6.4985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6242    4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974    8.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
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 12 20  1  0  0  0  0
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M  END
>  <Mol_ID> (582)
609

>  <Formula> (582)
C20H21FN4O2

>  <MolWeight> (582)
368.4047432

>  <Cat> (582)
S7741

>  <Name> (582)
SB239063

>  <Synonyms> (582)
N/A

>  <Target> (582)
p38 MAPK

>  <Form> (582)
free base

>  <CAS> (582)
193551-21-2

>  <URL> (582)
http://selleckchem.com/products/sb239063.html

$$$$
Akti-1.cdx
csChFnd80/12162516152D

 42 49  0  0  0  0  0  0  0  0999 V2000
    7.0041    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7917    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1544    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2123    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2123    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0537    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2661    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4785    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4785    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2661    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6868    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8331    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9657    4.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3289    0.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6984    0.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6351    1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
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  2 15  1  0  0  0  0
 14 16  2  0  0  0  0
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 18 19  1  0  0  0  0
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 25 15  1  0  0  0  0
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 30 31  1  0  0  0  0
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 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
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 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 33  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
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 37 42  2  0  0  0  0
M  END
>  <Mol_ID> (583)
610

>  <Formula> (583)
C34H29N7O

>  <MolWeight> (583)
551.64036

>  <Cat> (583)
S7776

>  <Name> (583)
Akti-1/2

>  <Synonyms> (583)
Akt Inhibitor VIII

>  <Target> (583)
Akt,Apoptosis related

>  <Form> (583)
free base

>  <CAS> (583)
612847-09-3

>  <URL> (583)
http://selleckchem.com/products/akti-1-2.html

$$$$
AMG319.cdx
csChFnd80/12162516152D

 29 33  0  0  0  0  0  0  0  0999 V2000
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    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    9.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958   10.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035   10.4694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.1024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
  8 24  1  0  0  0  0
 11  2  1  0  0  0  0
 11 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 11  1  0  0  0  0
M  END
>  <Mol_ID> (584)
611

>  <Formula> (584)
C21H16FN7

>  <MolWeight> (584)
385.3970432

>  <Cat> (584)
S7813

>  <Name> (584)
AMG319

>  <Synonyms> (584)
N/A

>  <Target> (584)
PI3K

>  <Form> (584)
free base

>  <CAS> (584)
1608125-21-8

>  <URL> (584)
http://selleckchem.com/products/amg319.html

$$$$
CBL0137(CBL-0137).cdx
csChFnd80/12162516152D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0124    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    7.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103    6.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8144    6.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7512    7.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3186    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9492    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    9.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020   10.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2554    9.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8227   10.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6248    9.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5297    1.9087    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  1  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (585)
612

>  <Formula> (585)
C21H25ClN2O2

>  <MolWeight> (585)
372.8884

>  <Cat> (585)
S8483

>  <Name> (585)
CBL0137 HCl

>  <Synonyms> (585)
CBLC137 HCl, Curaxin 137 HCl

>  <Target> (585)
NF-¦ÊB,p53

>  <Form> (585)
HCl

>  <CAS> (585)
1197397-89-9

>  <URL> (585)
http://selleckchem.com/products/cbl0137-cbl-0137.html

$$$$
S3944 Valproic acid.cdx
csChFnd80/12162516152D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.1078    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    4.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (586)
613

>  <Formula> (586)
C8H16O2

>  <MolWeight> (586)
144.21144

>  <Cat> (586)
S3944

>  <Name> (586)
Valproic acid (VPA)

>  <Synonyms> (586)
2-Propylvaleric Acid, Valproate

>  <Target> (586)
Autophagy,HDAC,Mitophagy,Notch,PGC-1¦Á

>  <Form> (586)
free base

>  <CAS> (586)
99-66-1

>  <URL> (586)
http://selleckchem.com/products/valproic-acid.html

$$$$
S3770 Sodium Aescinate.cdx
csChFnd80/12162516152D

 81 89  0  0  0  0  0  0  0  0999 V2000
    1.2124   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.9000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2487    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (587)
614

>  <Formula> (587)
C54H83NaO23

>  <MolWeight> (587)
1123.21279

>  <Cat> (587)
S3770

>  <Name> (587)
Sodium Aescinate

>  <Synonyms> (587)
Escin sodium salt

>  <Target> (587)
NF-¦ÊB

>  <Form> (587)
sodium salt

>  <CAS> (587)
20977-05-3

>  <URL> (587)
http://selleckchem.com/products/sodium-aescinate.html

$$$$
S3753 L-Leucine.cdx
csChFnd80/12162516152D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6380    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (588)
615

>  <Formula> (588)
C6H13NO2

>  <MolWeight> (588)
131.17292

>  <Cat> (588)
S3753

>  <Name> (588)
L-Leucine

>  <Synonyms> (588)
(S)-Leucine, Leu

>  <Target> (588)
mTOR

>  <Form> (588)
free base

>  <CAS> (588)
61-90-5

>  <URL> (588)
http://selleckchem.com/products/l-leucine.html

$$$$
S3813 Bakuchiol.cdx
csChFnd80/12162516152D

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   10.9042    2.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (589)
616

>  <Formula> (589)
C18H24O

>  <MolWeight> (589)
256.38256

>  <Cat> (589)
S3813

>  <Name> (589)
Bakuchiol

>  <Synonyms> (589)
(S)-(+)-Bakuchiol

>  <Target> (589)
Immunology & Inflammation related

>  <Form> (589)
free base

>  <CAS> (589)
10309-37-2

>  <URL> (589)
http://selleckchem.com/products/bakuchiol.html

$$$$
NSC 405020.cdx
csChFnd80/12162516152D

 16 16  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (590)
617

>  <Formula> (590)
C12H15Cl2NO

>  <MolWeight> (590)
260.1596

>  <Cat> (590)
S8072

>  <Name> (590)
NSC 405020

>  <Synonyms> (590)
N/A

>  <Target> (590)
MMP

>  <Form> (590)
free base

>  <CAS> (590)
7497-07-6

>  <URL> (590)
http://selleckchem.com/products/nsc-405020.html

$$$$
NSC319726.cdx
csChFnd80/12162516152D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (591)
619

>  <Formula> (591)
C11H14N4S

>  <MolWeight> (591)
234.32066

>  <Cat> (591)
S7149

>  <Name> (591)
NSC 319726

>  <Synonyms> (591)
N/A

>  <Target> (591)
p53

>  <Form> (591)
free base

>  <CAS> (591)
71555-25-4

>  <URL> (591)
http://selleckchem.com/products/nsc319726.html

$$$$
purmorphamine.cdx
csChFnd80/12162516152D

 39 45  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (592)
620

>  <Formula> (592)
C31H32N6O2

>  <MolWeight> (592)
520.62478

>  <Cat> (592)
S3042

>  <Name> (592)
Purmorphamine

>  <Synonyms> (592)
Shh Signaling Antagonist VI

>  <Target> (592)
Autophagy,Hedgehog/Smoothened

>  <Form> (592)
Free Base

>  <CAS> (592)
483367-10-8

>  <URL> (592)
http://selleckchem.com/products/purmorphamine.html

$$$$
MEK162 (ARRY-438162).cdx
csChFnd80/12162516152D

 27 29  0  0  0  0  0  0  0  0999 V2000
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   10.6204    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8286    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2081    5.5927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    9.7854    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
  5 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
M  END
>  <Mol_ID> (593)
621

>  <Formula> (593)
C17H15BrF2N4O3

>  <MolWeight> (593)
441.2268064

>  <Cat> (593)
S7007

>  <Name> (593)
Binimetinib (MEK162)

>  <Synonyms> (593)
ARRY-162,ARRY-438162

>  <Target> (593)
Apoptosis related,Autophagy,MEK

>  <Form> (593)
free base

>  <CAS> (593)
606143-89-9

>  <URL> (593)
http://selleckchem.com/products/mek162.html

$$$$
brefeldin A.cdx
csChFnd80/12162516152D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.5129    3.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606    3.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981    2.4930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2791    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861    1.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336    1.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0077    2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9344    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    4.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551    1.3981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4292    2.1606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3560    3.5587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1086    4.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7815    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5440    2.9724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6630    4.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129    0.5087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4292    4.9567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3284    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9421    3.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6482    0.7778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
  3 17  1  1  0  0  0
  5 18  2  0  0  0  0
 12 19  1  1  0  0  0
 10 20  1  6  0  0  0
 15 21  1  6  0  0  0
 11 22  1  6  0  0  0
M  END
>  <Mol_ID> (594)
622

>  <Formula> (594)
C16H24O4

>  <MolWeight> (594)
280.35936

>  <Cat> (594)
S7046

>  <Name> (594)
Brefeldin A

>  <Synonyms> (594)
BFA, Cyanein, Decumbin

>  <Target> (594)
Antibiotics,Apoptosis related,ATPase,Autophagy,CRISPR/Cas9,Mitophagy

>  <Form> (594)
free base

>  <CAS> (594)
20350-15-6

>  <URL> (594)
http://selleckchem.com/products/brefeldin-a.html

$$$$
GSK2334470.cdx
csChFnd80/12162516152D

 34 38  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8807    4.4674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7036    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8807    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3133    8.0641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  7  1  0  0  0  0
 23 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 20 34  1  1  0  0  0
M  END
>  <Mol_ID> (595)
623

>  <Formula> (595)
C25H34N8O

>  <MolWeight> (595)
462.59046

>  <Cat> (595)
S7087

>  <Name> (595)
GSK2334470

>  <Synonyms> (595)
N/A

>  <Target> (595)
PDPK1

>  <Form> (595)
free base

>  <CAS> (595)
1227911-45-6

>  <URL> (595)
http://selleckchem.com/products/gsk2334470.html

$$$$
BIO (6-bromoindirubin-3-oxime).cdx
csChFnd80/12162516152D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    4.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    5.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8021    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8021    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1740    4.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8830    5.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5515    5.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5111    4.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9234    6.4071    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.3695    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  8 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 18 21  1  0  0  0  0
 13 22  2  0  0  0  0
M  END
>  <Mol_ID> (596)
624

>  <Formula> (596)
C16H10BrN3O2

>  <MolWeight> (596)
356.1735

>  <Cat> (596)
S7198

>  <Name> (596)
BIO

>  <Synonyms> (596)
GSK-3 Inhibitor IX, 6-bromoindirubin-3-oxime, 6-Bromoindirubin-3'-oxime, MLS 2052

>  <Target> (596)
Apoptosis related,CDK,GSK-3,JAK

>  <Form> (596)
free base

>  <CAS> (596)
667463-62-9

>  <URL> (596)
http://selleckchem.com/products/bio.html

$$$$
Thiamet G.cdx
csChFnd80/12162516152D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    3.9326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1041    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5041    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    0.7077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  1  0  0  0
  5 14  1  1  0  0  0
  4 15  1  1  0  0  0
  3 16  1  1  0  0  0
  2 17  1  6  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (597)
625

>  <Formula> (597)
C9H16N2O4S

>  <MolWeight> (597)
248.29934

>  <Cat> (597)
S7213

>  <Name> (597)
Thiamet G

>  <Synonyms> (597)
N/A

>  <Target> (597)
OGA

>  <Form> (597)
free base

>  <CAS> (597)
1009816-48-1

>  <URL> (597)
http://selleckchem.com/products/thiamet-g.html

$$$$
AZD2858.cdx
csChFnd80/12162516152D

 32 35  0  0  0  0  0  0  0  0999 V2000
    9.6953    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (598)
626

>  <Formula> (598)
C21H23N7O3S

>  <MolWeight> (598)
453.51742

>  <Cat> (598)
S7253

>  <Name> (598)
AZD2858

>  <Synonyms> (598)
N/A

>  <Target> (598)
GSK-3

>  <Form> (598)
free base

>  <CAS> (598)
486424-20-8

>  <URL> (598)
http://selleckchem.com/products/azd2858.html

$$$$
¦Â-Lapachone (ARQ-501).cdx
csChFnd80/12162516152D

 18 20  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
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M  END
>  <Mol_ID> (599)
627

>  <Formula> (599)
C15H14O3

>  <MolWeight> (599)
242.26986

>  <Cat> (599)
S7261

>  <Name> (599)
Beta-Lapachone

>  <Synonyms> (599)
¦Â-Lapachone, ARQ-501

>  <Target> (599)
Topoisomerase

>  <Form> (599)
free base

>  <CAS> (599)
4707-32-8

>  <URL> (599)
http://selleckchem.com/products/beta-lapachone.html

$$$$
dynasore .cdx
csChFnd80/12162516152D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 23 18  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
>  <Mol_ID> (600)
628

>  <Formula> (600)
C18H14N2O4

>  <MolWeight> (600)
322.31476

>  <Cat> (600)
S8047

>  <Name> (600)
Dynasore

>  <Synonyms> (600)
N/A

>  <Target> (600)
Autophagy,Dynamin,HSV

>  <Form> (600)
free base

>  <CAS> (600)
304448-55-3

>  <URL> (600)
http://selleckchem.com/products/dynasore.html

$$$$
CZC24832.cdx
csChFnd80/12162516152D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (601)
630

>  <Formula> (601)
C15H17FN6O2S

>  <MolWeight> (601)
364.3978832

>  <Cat> (601)
S7018

>  <Name> (601)
CZC24832

>  <Synonyms> (601)
N/A

>  <Target> (601)
PI3K

>  <Form> (601)
free base

>  <CAS> (601)
1159824-67-5

>  <URL> (601)
http://selleckchem.com/products/czc24832.html

$$$$
XL388.cdx
csChFnd80/12162516152D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (602)
632

>  <Formula> (602)
C23H22FN3O4S

>  <MolWeight> (602)
455.5018832

>  <Cat> (602)
S7035

>  <Name> (602)
XL388

>  <Synonyms> (602)
N/A

>  <Target> (602)
mTOR

>  <Form> (602)
free base

>  <CAS> (602)
1251156-08-7

>  <URL> (602)
http://selleckchem.com/products/xl388.html

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/12162516152D

 32 34  0  0  0  0  0  0  0  0999 V2000
   10.2024    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2024    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4149    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6273    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6273    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4149    8.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9900    8.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7776    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5651    8.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1402    8.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3527    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4190    5.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5961    6.2597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5245    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8940    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3981    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 24 20  1  0  0  0  0
 16 17  1  0  0  0  0
 21 20  1  0  0  0  0
 19 18  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (603)
633

>  <Formula> (603)
C24H27Cl2N5O

>  <MolWeight> (603)
472.41008

>  <Cat> (603)
S7306

>  <Name> (603)
Dorsomorphin (Compound C) 2HCl

>  <Synonyms> (603)
BML-275 2HCl,Compound C 2HCl

>  <Target> (603)
AMPK,Autophagy,TGF-beta/Smad

>  <Form> (603)
Dihydrochloride

>  <CAS> (603)
1219168-18-9

>  <URL> (603)
http://selleckchem.com/products/dorsomorphin-2hcl.html

$$$$
EHop-016.cdx
csChFnd80/12162516152D

 32 36  0  0  0  0  0  0  0  0999 V2000
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0931    4.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6626    1.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0549    0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8778    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3084    3.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9160    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5258    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6165    7.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 11 14  1  0  0  0  0
  7  9  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 29 30  1  0  0  0  0
 25 30  2  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
  8 22  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (604)
634

>  <Formula> (604)
C25H30N6O

>  <MolWeight> (604)
430.5453

>  <Cat> (604)
S7319

>  <Name> (604)
EHop-016

>  <Synonyms> (604)
N/A

>  <Target> (604)
Rho

>  <Form> (604)
free base

>  <CAS> (604)
1380432-32-5

>  <URL> (604)
http://selleckchem.com/products/ehop-016.html

$$$$
Skepinone-L.cdx
csChFnd80/12162516152D

 31 34  0  0  0  0  0  0  0  0999 V2000
   10.8858    4.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5780    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6142    2.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9436    2.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2228    5.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3840    5.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1970    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5634    1.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9434    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 11  2  0  0  0  0
  2  8  2  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  4 15  2  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 18  1  0  0  0  0
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 27 30  1  0  0  0  0
 25 31  1  0  0  0  0
 23 24  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
>  <Mol_ID> (605)
635

>  <Formula> (605)
C24H21F2NO4

>  <MolWeight> (605)
425.4246464

>  <Cat> (605)
S7214

>  <Name> (605)
Skepinone-L

>  <Synonyms> (605)
CBS3830

>  <Target> (605)
p38 MAPK

>  <Form> (605)
free base

>  <CAS> (605)
1221485-83-1

>  <URL> (605)
http://selleckchem.com/products/skepinone-l.html

$$$$
pentoxifylline.cdx
csChFnd80/12162516152D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0440    1.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0440    3.9414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (606)
636

>  <Formula> (606)
C13H18N4O3

>  <MolWeight> (606)
278.30702

>  <Cat> (606)
S4345

>  <Name> (606)
Pentoxifylline

>  <Synonyms> (606)
N/A

>  <Target> (606)
PDE

>  <Form> (606)
Free Base

>  <CAS> (606)
6493-05-6

>  <URL> (606)
http://www.selleckchem.com/products/pentoxifylline.html

$$$$
Thioridazine hydrochloride.cdx
csChFnd80/12162516152D

 26 28  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7397    2.8936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0238    2.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0238    0.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2755    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (607)
637

>  <Formula> (607)
C21H27ClN2S2

>  <MolWeight> (607)
407.03548

>  <Cat> (607)
S5563

>  <Name> (607)
Thioridazine hydrochloride

>  <Synonyms> (607)
Aldazine, Mellaril

>  <Target> (607)
5-HT Receptor

>  <Form> (607)
hydrochloride

>  <CAS> (607)
130-61-0

>  <URL> (607)
http://selleckchem.com/products/thioridazine-hydrochloride.html

$$$$
IOWH 032.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (608)
638

>  <Formula> (608)
C22H15Br2N3O4

>  <MolWeight> (608)
545.1802

>  <Cat> (608)
S7329

>  <Name> (608)
IOWH032

>  <Synonyms> (608)
N/A

>  <Target> (608)
CFTR

>  <Form> (608)
free base

>  <CAS> (608)
1191252-49-9

>  <URL> (608)
http://selleckchem.com/products/iowh032.html

$$$$
CFTRinh 172.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (609)
639

>  <Formula> (609)
C18H10F3NO3S2

>  <MolWeight> (609)
409.4021096

>  <Cat> (609)
S7139

>  <Name> (609)
CFTRinh-172

>  <Synonyms> (609)
CFTR inhibitor 172

>  <Target> (609)
CFTR

>  <Form> (609)
free base

>  <CAS> (609)
307510-92-5

>  <URL> (609)
http://selleckchem.com/products/cftrinh-172.html

$$$$
UNC1999.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (610)
641

>  <Formula> (610)
C33H43N7O2

>  <MolWeight> (610)
569.74022

>  <Cat> (610)
S7165

>  <Name> (610)
UNC1999

>  <Synonyms> (610)
N/A

>  <Target> (610)
Apoptosis related,Autophagy,EZH1/2,Histone Methyltransferase

>  <Form> (610)
free base

>  <CAS> (610)
1431612-23-5

>  <URL> (610)
http://selleckchem.com/products/unc1999.html

$$$$
GSK2606414.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (611)
642

>  <Formula> (611)
C24H20F3N5O

>  <MolWeight> (611)
451.4437096

>  <Cat> (611)
S7307

>  <Name> (611)
GSK2606414

>  <Synonyms> (611)
N/A

>  <Target> (611)
Apoptosis related,Autophagy,PERK

>  <Form> (611)
free base

>  <CAS> (611)
1337531-36-8

>  <URL> (611)
http://selleckchem.com/products/gsk2606414.html

$$$$
ZCL 278.cdx
csChFnd80/12162516152D

 34 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (612)
643

>  <Formula> (612)
C21H19BrClN5O4S2

>  <MolWeight> (612)
584.89366

>  <Cat> (612)
S7293

>  <Name> (612)
ZCL278

>  <Synonyms> (612)
N/A

>  <Target> (612)
Rho

>  <Form> (612)
free base

>  <CAS> (612)
587841-73-4

>  <URL> (612)
http://selleckchem.com/products/zcl278.html

$$$$
Mdivi-1.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (613)
644

>  <Formula> (613)
C15H10Cl2N2O2S

>  <MolWeight> (613)
353.2231

>  <Cat> (613)
S7162

>  <Name> (613)
Mdivi-1

>  <Synonyms> (613)
Mitochondrial division inhibitor 1

>  <Target> (613)
Apoptosis related,Dynamin,Mitophagy

>  <Form> (613)
free base

>  <CAS> (613)
338967-87-6

>  <URL> (613)
http://selleckchem.com/products/mdivi-1.html

$$$$
Sorafenib.cdx
csChFnd80/12162516152D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (614)
645

>  <Formula> (614)
C21H16ClF3N4O3

>  <MolWeight> (614)
464.8249496

>  <Cat> (614)
S7397

>  <Name> (614)
Sorafenib (BAY 43-9006)

>  <Synonyms> (614)
NSC-724772,BAY 43-9006

>  <Target> (614)
Apoptosis related,Autophagy,Ferroptosis,FLT3,PDGFR,Raf,VEGFR

>  <Form> (614)
Free Base

>  <CAS> (614)
284461-73-0

>  <URL> (614)
http://selleckchem.com/products/sorafenib.html

$$$$
RG2833 (RGFP109).cdx
csChFnd80/12162516152D

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1215493-56-3

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http://selleckchem.com/products/rg2833-rgfp109.html

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AMPK

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free base

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1214265-58-3

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free base

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1418013-75-8

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AZ20.cdx
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1233339-22-4

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650

>  <Formula> (619)
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AR-A014418

>  <Synonyms> (619)
GSK-3¦Â Inhibitor VIII

>  <Target> (619)
GSK-3

>  <Form> (619)
free base

>  <CAS> (619)
487021-52-3

>  <URL> (619)
http://selleckchem.com/products/A014418.html

$$$$
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651

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C23H21FN6O

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416.4508432

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S7033

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GSK2656157

>  <Synonyms> (620)
N/A

>  <Target> (620)
Apoptosis related,Autophagy,PERK

>  <Form> (620)
free base

>  <CAS> (620)
1337532-29-2

>  <URL> (620)
http://selleckchem.com/products/gsk2656157.html

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MK8745.cdx
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>  <Mol_ID> (621)
652

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C20H19ClFN5OS

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S7065

>  <Name> (621)
MK-8745

>  <Synonyms> (621)
N/A

>  <Target> (621)
Aurora Kinase

>  <Form> (621)
free base

>  <CAS> (621)
885325-71-3

>  <URL> (621)
http://selleckchem.com/products/mk-8745.html

$$$$
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csChFnd80/12162516152D

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>  <Mol_ID> (622)
653

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ZLN005

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N/A

>  <Target> (622)
PGC-1¦Á

>  <Form> (622)
free base

>  <CAS> (622)
49671-76-3

>  <URL> (622)
http://selleckchem.com/products/ZLN005.html

$$$$
LM-3162.cdx
csChFnd80/12162516152D

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654

>  <Formula> (623)
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N/A

>  <Target> (623)
Apoptosis related,eIF,mTOR

>  <Form> (623)
free base

>  <CAS> (623)
315706-13-9

>  <URL> (623)
http://selleckchem.com/products/4egi-1.html

$$$$
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csChFnd80/12162516152D

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315704-66-6

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free base

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  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (628)
659

>  <Formula> (628)
C11H11NO3

>  <MolWeight> (628)
205.20994

>  <Cat> (628)
S7515

>  <Name> (628)
VGX-1027

>  <Synonyms> (628)
GIT 27

>  <Target> (628)
Immunology & Inflammation related

>  <Form> (628)
free base

>  <CAS> (628)
6501-72-0

>  <URL> (628)
http://selleckchem.com/products/vgx-1027.html

$$$$
DMH1.cdx
csChFnd80/12162516152D

 29 33  0  0  0  0  0  0  0  0999 V2000
    6.0496    5.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.8224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    5.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    6.2551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2370    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3002    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7329    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1023    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5432    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   10.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 20 16  1  0  0  0  0
 10 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 25 10  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (629)
660

>  <Formula> (629)
C24H20N4O

>  <MolWeight> (629)
380.4418

>  <Cat> (629)
S7146

>  <Name> (629)
DMH1

>  <Synonyms> (629)
N/A

>  <Target> (629)
Autophagy,TGF-beta/Smad

>  <Form> (629)
free base

>  <CAS> (629)
1206711-16-1

>  <URL> (629)
http://selleckchem.com/products/dmh1.html

$$$$
CGP 57380.cdx
csChFnd80/12162516152D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.8641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8646    3.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972    4.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6666    5.0284    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  8 12  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (630)
661

>  <Formula> (630)
C11H9FN6

>  <MolWeight> (630)
244.2277632

>  <Cat> (630)
S7421

>  <Name> (630)
CGP 57380

>  <Synonyms> (630)
N/A

>  <Target> (630)
Apoptosis related,MNK,Wnt/beta-catenin

>  <Form> (630)
free base

>  <CAS> (630)
522629-08-9

>  <URL> (630)
http://selleckchem.com/products/cgp57380.html

$$$$
Dimethyloxalylglycine (DMOG).cdx
csChFnd80/12162516152D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (631)
662

>  <Formula> (631)
C6H9NO5

>  <MolWeight> (631)
175.13936

>  <Cat> (631)
S7483

>  <Name> (631)
DMOG

>  <Synonyms> (631)
Dimethyloxalylglycine

>  <Target> (631)
Autophagy,HIF,Hydroxylase

>  <Form> (631)
free base

>  <CAS> (631)
89464-63-1

>  <URL> (631)
http://selleckchem.com/products/dmog.html

$$$$
C646.cdx
csChFnd80/12162516152D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.8087    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8413    5.4087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.5087    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8413    9.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    9.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571   10.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571   11.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877   10.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    9.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    8.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3120    7.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2488    6.4017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5278    6.9711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3814    8.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    7.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4182    9.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9587    5.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6273    4.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3362    3.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3766    2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7081    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9991    4.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0865    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1233    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7597    0.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 19 23  2  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (632)
663

>  <Formula> (632)
C24H19N3O6

>  <MolWeight> (632)
445.42416

>  <Cat> (632)
S7152

>  <Name> (632)
C646

>  <Synonyms> (632)
N/A

>  <Target> (632)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Histone Acetyltransferase

>  <Form> (632)
free base

>  <CAS> (632)
328968-36-1

>  <URL> (632)
http://selleckchem.com/products/c646.html

$$$$
Ascomycin (FK 520, FR 900520, Immunomycin).cdx
csChFnd80/12162516152D

 58 61  0  0  0  0  0  0  0  0999 V2000
    9.3839    3.4049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3839    2.0251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2193    4.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6154    4.0798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2193    1.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6154    1.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0325    3.4049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7279    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5932    5.5414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0325    2.0251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6154    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3559    4.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0325    4.8366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5381    2.3145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4359    6.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8529    1.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1689    3.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3559    5.8602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3541    3.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1240    1.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591    4.9480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1689    2.4925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9462    4.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591    6.4168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1795    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7000    5.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1775    5.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5162    7.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1129    7.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6852    6.8765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7179    6.4686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5162    8.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4313    7.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9017    7.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4389    7.5813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (633)
664

>  <Formula> (633)
C43H69NO12

>  <MolWeight> (633)
792.00746

>  <Cat> (633)
S7411

>  <Name> (633)
Ascomycin (FK520)

>  <Synonyms> (633)
FR 900520, Immunomycin

>  <Target> (633)
Anti-infection

>  <Form> (633)
free base

>  <CAS> (633)
104987-12-4

>  <URL> (633)
http://selleckchem.com/products/ascomycin-fk520.html

$$$$
KN-62.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (634)
665

>  <Formula> (634)
C38H35N5O6S2

>  <MolWeight> (634)
721.8444

>  <Cat> (634)
S7422

>  <Name> (634)
KN-62

>  <Synonyms> (634)
N/A

>  <Target> (634)
CaMK

>  <Form> (634)
free base

>  <CAS> (634)
127191-97-3

>  <URL> (634)
http://selleckchem.com/products/kn-62.html

$$$$
LM-3086.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (635)
666

>  <Formula> (635)
C17H12N2O

>  <MolWeight> (635)
260.28998

>  <Cat> (635)
S7289

>  <Name> (635)
PFK15

>  <Synonyms> (635)
PFK-015

>  <Target> (635)
Autophagy,PFKFB

>  <Form> (635)
free base

>  <CAS> (635)
4382-63-2

>  <URL> (635)
http://selleckchem.com/products/pfk15.html

$$$$
HS-173.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (636)
667

>  <Formula> (636)
C21H18N4O4S

>  <MolWeight> (636)
422.45702

>  <Cat> (636)
S7356

>  <Name> (636)
HS-173

>  <Synonyms> (636)
N/A

>  <Target> (636)
PI3K

>  <Form> (636)
free base

>  <CAS> (636)
1276110-06-5

>  <URL> (636)
http://selleckchem.com/products/hs-173.html

$$$$
YH239-EE.cdx
csChFnd80/12162516152D

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>  <Mol_ID> (637)
669

>  <Formula> (637)
C25H27Cl2N3O4

>  <MolWeight> (637)
504.40558

>  <Cat> (637)
S7489

>  <Name> (637)
YH239-EE

>  <Synonyms> (637)
N/A

>  <Target> (637)
MDM2/MDMX

>  <Form> (637)
free base

>  <CAS> (637)
1364488-67-4

>  <URL> (637)
http://selleckchem.com/products/yh239-ee.html

$$$$

csChFnd80/12162516152D

 34 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (638)
671

>  <Formula> (638)
C27H32ClNO4S

>  <MolWeight> (638)
502.06528

>  <Cat> (638)
S7177

>  <Name> (638)
PF-543 hydrochloride

>  <Synonyms> (638)
N/A

>  <Target> (638)
Apoptosis related,Autophagy,SPHK

>  <Form> (638)
hydrochloride

>  <CAS> (638)
1706522-79-3

>  <URL> (638)
http://selleckchem.com/products/pf-543.html

$$$$
AZD1208.cdx
csChFnd80/12162516152D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (639)
672

>  <Formula> (639)
C21H21N3O2S

>  <MolWeight> (639)
379.47534

>  <Cat> (639)
S7104

>  <Name> (639)
AZD1208

>  <Synonyms> (639)
N/A

>  <Target> (639)
Apoptosis related,Autophagy,Pim

>  <Form> (639)
free base

>  <CAS> (639)
1204144-28-4

>  <URL> (639)
http://selleckchem.com/products/azd-1208.html

$$$$
EHT 1864.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (640)
673

>  <Formula> (640)
C25H29Cl2F3N2O4S

>  <MolWeight> (640)
581.4749696

>  <Cat> (640)
S7482

>  <Name> (640)
EHT 1864 2HCl

>  <Synonyms> (640)
N/A

>  <Target> (640)
Rho

>  <Form> (640)
dihydrochloride

>  <CAS> (640)
754240-09-0

>  <URL> (640)
http://selleckchem.com/products/eht-1864.html

$$$$
XMD8-92.cdx
csChFnd80/12162516152D

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>  <Mol_ID> (641)
675

>  <Formula> (641)
C26H30N6O3

>  <MolWeight> (641)
474.5548

>  <Cat> (641)
S7525

>  <Name> (641)
XMD8-92

>  <Synonyms> (641)
N/A

>  <Target> (641)
Epigenetic Reader Domain,ERK

>  <Form> (641)
free base

>  <CAS> (641)
1234480-50-2

>  <URL> (641)
http://selleckchem.com/products/xmd8-92.html

$$$$
CGI1746 .cdx
csChFnd80/12162516152D

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>  <Mol_ID> (642)
676

>  <Formula> (642)
C34H37N5O4

>  <MolWeight> (642)
579.68868

>  <Cat> (642)
S7051

>  <Name> (642)
CGI1746

>  <Synonyms> (642)
N/A

>  <Target> (642)
BTK

>  <Form> (642)
free base

>  <CAS> (642)
910232-84-7

>  <URL> (642)
http://selleckchem.com/products/cgi1746.html

$$$$
FR 180204.cdx
csChFnd80/12162516152D

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>  <Mol_ID> (643)
677

>  <Formula> (643)
C18H13N7

>  <MolWeight> (643)
327.34272

>  <Cat> (643)
S7524

>  <Name> (643)
FR 180204

>  <Synonyms> (643)
N/A

>  <Target> (643)
ERK

>  <Form> (643)
free base

>  <CAS> (643)
865362-74-9

>  <URL> (643)
http://selleckchem.com/products/fr180204.html

$$$$
GNE7915.cdx
csChFnd80/12162516152D

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    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 19 26  2  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (644)
678

>  <Formula> (644)
C19H21F4N5O3

>  <MolWeight> (644)
443.3953528

>  <Cat> (644)
S7528

>  <Name> (644)
GNE-7915

>  <Synonyms> (644)
N/A

>  <Target> (644)
LRRK2

>  <Form> (644)
free base

>  <CAS> (644)
1351761-44-8

>  <URL> (644)
http://selleckchem.com/products/gne-7915.html

$$$$
Pepstatin A.cdx
csChFnd80/12162516152D

 48 47  0  0  0  0  0  0  0  0999 V2000
   20.6114    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 15  1  1  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  5 22  2  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 29 36  2  0  0  0  0
 32 37  1  6  0  0  0
 33 38  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 35 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 39 46  1  6  0  0  0
 41 47  1  0  0  0  0
 41 48  2  0  0  0  0
 35 39  1  0  0  0  0
M  END
>  <Mol_ID> (645)
679

>  <Formula> (645)
C34H63N5O9

>  <MolWeight> (645)
685.89212

>  <Cat> (645)
S7381

>  <Name> (645)
Pepstatin A

>  <Synonyms> (645)
Pepstatin

>  <Target> (645)
Autophagy,Cysteine Protease,HIV Protease

>  <Form> (645)
free base

>  <CAS> (645)
26305-03-3

>  <URL> (645)
http://selleckchem.com/products/pepstatin-a.html

$$$$
Rilmenidine phosphate.cdx
csChFnd80/12162516152D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.1819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5531    4.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4797    1.9712    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.4797    0.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8123    2.4262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6921    2.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4797    3.3712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  8  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (646)
680

>  <Formula> (646)
C10H19N2O5P

>  <MolWeight> (646)
278.242021

>  <Cat> (646)
S7548

>  <Name> (646)
Rilmenidine Phosphate

>  <Synonyms> (646)
N/A

>  <Target> (646)
Imidazoline Receptor

>  <Form> (646)
Phosphate

>  <CAS> (646)
85409-38-7

>  <URL> (646)
http://selleckchem.com/products/rilmenidine-phosphate.html

$$$$
BAY 87-2243.cdx
csChFnd80/12162516152D

 38 43  0  0  0  0  0  0  0  0999 V2000
    6.2499    6.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2499    5.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    4.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6748    5.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6748    6.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    7.2303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0375    7.2303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0361    8.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232    9.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122    8.6306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6108    7.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232    6.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998    9.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007   10.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    3.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6748    2.3303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8183    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1877    0.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8877    1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9534    2.8957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7767    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2801    2.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2178    0.9619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4971    1.5291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3495    2.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9823    3.2136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3893    3.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7211    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7612    4.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4701    5.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1387    6.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0983    5.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5100    6.6721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8417    6.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1735    5.8085    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.4099    4.9085    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.2735    7.5720    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 13  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 23  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (647)
681

>  <Formula> (647)
C26H26F3N7O2

>  <MolWeight> (647)
525.5255496

>  <Cat> (647)
S7309

>  <Name> (647)
BAY 87-2243

>  <Synonyms> (647)
N/A

>  <Target> (647)
Ferroptosis,HIF,Mitochondrial Metabolism,ROS

>  <Form> (647)
Free Base

>  <CAS> (647)
1227158-85-1

>  <URL> (647)
http://selleckchem.com/products/bay-87-2243.html

$$$$
SB-3CT.cdx
csChFnd80/12162516152D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.6119    0.1876    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (648)
682

>  <Formula> (648)
C15H14O3S2

>  <MolWeight> (648)
306.39986

>  <Cat> (648)
S7430

>  <Name> (648)
SB-3CT

>  <Synonyms> (648)
N/A

>  <Target> (648)
MMP

>  <Form> (648)
free base

>  <CAS> (648)
292605-14-2

>  <URL> (648)
http://selleckchem.com/products/sb-3ct.html

$$$$
Zotarolimus.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (649)
683

>  <Formula> (649)
C52H79N5O12

>  <MolWeight> (649)
966.20996

>  <Cat> (649)
S7091

>  <Name> (649)
Zotarolimus (ABT-578)

>  <Synonyms> (649)
A 179578

>  <Target> (649)
FKBP,mTOR

>  <Form> (649)
free base

>  <CAS> (649)
221877-54-9

>  <URL> (649)
http://selleckchem.com/products/zotarolimus-abt-578.html

$$$$
SF1670 (PTEN inhibitor).cdx
csChFnd80/12162516152D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (650)
684

>  <Formula> (650)
C19H17NO3

>  <MolWeight> (650)
307.34318

>  <Cat> (650)
S7310

>  <Name> (650)
SF1670

>  <Synonyms> (650)
N/A

>  <Target> (650)
PTEN

>  <Form> (650)
free base

>  <CAS> (650)
345630-40-2

>  <URL> (650)
http://selleckchem.com/products/sf1670.html

$$$$
IM-12.cdx
csChFnd80/12162516152D

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>  <Mol_ID> (651)
685

>  <Formula> (651)
C22H20FN3O2

>  <MolWeight> (651)
377.4115032

>  <Cat> (651)
S7566

>  <Name> (651)
IM-12

>  <Synonyms> (651)
N/A

>  <Target> (651)
GSK-3

>  <Form> (651)
free base

>  <CAS> (651)
1129669-05-1

>  <URL> (651)
http://selleckchem.com/products/im-12.html

$$$$
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GNE-9605

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N/A

>  <Target> (652)
LRRK2

>  <Form> (652)
free base

>  <CAS> (652)
1536200-31-3

>  <URL> (652)
http://selleckchem.com/products/gne-9605.html

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LCL161.cdx
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>  <Mol_ID> (653)
687

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C26H33FN4O3S

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>  <Cat> (653)
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>  <Name> (653)
LCL161

>  <Synonyms> (653)
N/A

>  <Target> (653)
IAP,Mitochondrial Metabolism

>  <Form> (653)
free base

>  <CAS> (653)
1005342-46-0

>  <URL> (653)
http://selleckchem.com/products/lcl161.html

$$$$
URMC-099.cdx
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>  <Mol_ID> (654)
688

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>  <Cat> (654)
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>  <Name> (654)
URMC-099

>  <Synonyms> (654)
N/A

>  <Target> (654)
Autophagy,Bcr-Abl,LRRK2,Mixed Lineage Kinase

>  <Form> (654)
free base

>  <CAS> (654)
1229582-33-5

>  <URL> (654)
http://selleckchem.com/products/urmc-099.html

$$$$
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M  END
>  <Mol_ID> (655)
689

>  <Formula> (655)
C25H25BrN6O2

>  <MolWeight> (655)
521.409

>  <Cat> (655)
S7545

>  <Name> (655)
G-749

>  <Synonyms> (655)
N/A

>  <Target> (655)
FLT3

>  <Form> (655)
free base

>  <CAS> (655)
1457983-28-6

>  <URL> (655)
http://selleckchem.com/products/g-749.html

$$$$
Heparin sodium.cdx
csChFnd80/12162516152D

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A   16
R
A   42
R
A   84
*
A   85
*
M  END
>  <Mol_ID> (656)
690

>  <Formula> (656)
C33H47N3O39R4S6-8

>  <MolWeight> (656)
1302.11298

>  <Cat> (656)
S1346

>  <Name> (656)
Heparin sodium

>  <Synonyms> (656)
N/A

>  <Target> (656)
Autophagy,Factor Xa,Thrombin

>  <Form> (656)
Sodium salt

>  <CAS> (656)
9041-08-1

>  <URL> (656)
http://selleckchem.com/products/Heparin-sodium.html

$$$$
VS-5584 (SB2343).cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (657)
691

>  <Formula> (657)
C17H22N8O

>  <MolWeight> (657)
354.40958

>  <Cat> (657)
S7016

>  <Name> (657)
VS-5584 (SB2343)

>  <Synonyms> (657)
N/A

>  <Target> (657)
PI3K

>  <Form> (657)
free base

>  <CAS> (657)
1246560-33-7

>  <URL> (657)
http://selleckchem.com/products/vs-5584-sb2343.html

$$$$
Nutlin-3b.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (658)
693

>  <Formula> (658)
C30H30Cl2N4O4

>  <MolWeight> (658)
581.4896

>  <Cat> (658)
S8065

>  <Name> (658)
Nutlin-3b

>  <Synonyms> (658)
(+)-Nutlin-3

>  <Target> (658)
MDM2/MDMX

>  <Form> (658)
free base

>  <CAS> (658)
675576-97-3

>  <URL> (658)
http://selleckchem.com/products/nutlin-3b.html

$$$$
CID755673.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (659)
694

>  <Formula> (659)
C12H11NO3

>  <MolWeight> (659)
217.22064

>  <Cat> (659)
S7188

>  <Name> (659)
CID755673

>  <Synonyms> (659)
N/A

>  <Target> (659)
CaMK,PKD

>  <Form> (659)
free base

>  <CAS> (659)
521937-07-5

>  <URL> (659)
http://selleckchem.com/products/cid755673.html

$$$$
Obeticholic acid.cdx
csChFnd80/12162516152D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 22  1  1  0  0  0
 22 23  1  6  0  0  0
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  8 29  1  6  0  0  0
  7 30  1  6  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (660)
695

>  <Formula> (660)
C26H44O4

>  <MolWeight> (660)
420.62516

>  <Cat> (660)
S7660

>  <Name> (660)
Obeticholic Acid

>  <Synonyms> (660)
INT-747, 6-ECDCA, 6-Ethylchenodeoxycholic acid

>  <Target> (660)
Autophagy,FXR

>  <Form> (660)
free base

>  <CAS> (660)
459789-99-2

>  <URL> (660)
http://selleckchem.com/products/obeticholic-acid.html

$$$$
Hydroxychloroquine sulfate.cdx
csChFnd80/12162516152D

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    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (661)
697

>  <Formula> (661)
C18H28ClN3O5S

>  <MolWeight> (661)
433.95002

>  <Cat> (661)
S4430

>  <Name> (661)
Hydroxychloroquine Sulfate (NSC 4375)

>  <Synonyms> (661)
HCQ

>  <Target> (661)
Anti-infection,Autophagy,COVID-19,TLR

>  <Form> (661)
Sulfate

>  <CAS> (661)
747-36-4

>  <URL> (661)
http://selleckchem.com/products/hydroxychloroquine-sulfate.html

$$$$
SB225002.cdx
csChFnd80/12162516152D

 21 22  0  0  0  0  0  0  0  0999 V2000
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  8 16  2  0  0  0  0
  1 17  1  0  0  0  0
  5 20  1  0  0  0  0
 11 21  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (662)
698

>  <Formula> (662)
C13H10BrN3O4

>  <MolWeight> (662)
352.1402

>  <Cat> (662)
S7651

>  <Name> (662)
SB225002

>  <Synonyms> (662)
N/A

>  <Target> (662)
CXCR

>  <Form> (662)
free base

>  <CAS> (662)
182498-32-4

>  <URL> (662)
http://selleckchem.com/products/sb225002.html

$$$$
DTP3.cdx
csChFnd80/12162516152D

 38 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 10 31  1  6  0  0  0
 31 32  1  0  0  0  0
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 37 32  1  0  0  0  0
 11 38  2  0  0  0  0
M  END
>  <Mol_ID> (663)
699

>  <Formula> (663)
C26H35N7O5

>  <MolWeight> (663)
525.6

>  <Cat> (663)
S7637

>  <Name> (663)
DTP3

>  <Synonyms> (663)
N/A

>  <Target> (663)
DNA/RNA Synthesis,JNK,NF-¦ÊB

>  <Form> (663)
free base

>  <CAS> (663)
1809784-29-9

>  <URL> (663)
http://selleckchem.com/products/dtp3.html

$$$$
SP2509.cdx
csChFnd80/12162516152D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
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 10 12  1  0  0  0  0
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 20 21  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 20 27  2  0  0  0  0
 20 28  2  0  0  0  0
 13 29  2  0  0  0  0
M  END
>  <Mol_ID> (664)
701

>  <Formula> (664)
C19H20ClN3O5S

>  <MolWeight> (664)
437.8972

>  <Cat> (664)
S7680

>  <Name> (664)
SP2509

>  <Synonyms> (664)
HCI-2509

>  <Target> (664)
Apoptosis related,Autophagy,Histone Demethylase,LSD1

>  <Form> (664)
free base

>  <CAS> (664)
1423715-09-6

>  <URL> (664)
http://selleckchem.com/products/sp2509.html

$$$$
ML141.cdx
csChFnd80/12162516152D

 29 32  0  0  0  0  0  0  0  0999 V2000
    6.0496    5.5159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    4.1235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    5.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6186    7.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  6  1  0  0  0  0
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 27 14  1  0  0  0  0
 21 28  2  0  0  0  0
 21 29  2  0  0  0  0
M  END
>  <Mol_ID> (665)
702

>  <Formula> (665)
C22H21N3O3S

>  <MolWeight> (665)
407.48544

>  <Cat> (665)
S7686

>  <Name> (665)
ML141

>  <Synonyms> (665)
CID-2950007

>  <Target> (665)
Apoptosis related,p38 MAPK,Rho

>  <Form> (665)
free base

>  <CAS> (665)
71203-35-5

>  <URL> (665)
http://selleckchem.com/products/ml141.html

$$$$
BRD4770.cdx
csChFnd80/12162516152D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (666)
703

>  <Formula> (666)
C25H23N3O3

>  <MolWeight> (666)
413.46842

>  <Cat> (666)
S7591

>  <Name> (666)
BRD4770

>  <Synonyms> (666)
N/A

>  <Target> (666)
G9a/GLP,Histone Methyltransferase

>  <Form> (666)
free base

>  <CAS> (666)
1374601-40-7

>  <URL> (666)
http://selleckchem.com/products/brd4770.html

$$$$
PX-478 2HCl.cdx
csChFnd80/12162516152D

 22 20  0  0  0  0  0  0  0  0999 V2000
   25.5043    4.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5043    3.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.1417    5.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.7790    4.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.4890    2.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.1176    5.8315    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   25.4811    0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6896    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   23.5275    1.6599    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7222   25.9837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   25.9837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  1  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
>  <Mol_ID> (667)
704

>  <Formula> (667)
C13H20Cl4N2O3

>  <MolWeight> (667)
394.1215

>  <Cat> (667)
S7612

>  <Name> (667)
PX-478 2HCl

>  <Synonyms> (667)
N/A

>  <Target> (667)
Apoptosis related,HIF

>  <Form> (667)
dihydrochloride

>  <CAS> (667)
685898-44-6

>  <URL> (667)
http://selleckchem.com/products/px-478-2hcl.html

$$$$
Reversine.cdx
csChFnd80/12162516152D

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   13.0663    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
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  2 12  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
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 23 24  1  0  0  0  0
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 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 11  1  0  0  0  0
M  END
>  <Mol_ID> (668)
705

>  <Formula> (668)
C21H27N7O

>  <MolWeight> (668)
393.48538

>  <Cat> (668)
S7588

>  <Name> (668)
Reversine

>  <Synonyms> (668)
N/A

>  <Target> (668)
Adenosine Receptor,Aurora Kinase

>  <Form> (668)
free base

>  <CAS> (668)
656820-32-5

>  <URL> (668)
http://selleckchem.com/products/reversine.html

$$$$
SU 9516.cdx
csChFnd80/12162516152D

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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  2  0  0  0  0
  8 16  2  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (669)
706

>  <Formula> (669)
C13H11N3O2

>  <MolWeight> (669)
241.24534

>  <Cat> (669)
S7636

>  <Name> (669)
SU9516

>  <Synonyms> (669)
N/A

>  <Target> (669)
CDK

>  <Form> (669)
free base

>  <CAS> (669)
377090-84-1

>  <URL> (669)
http://selleckchem.com/products/su9516.html

$$$$
Piperlongumine.cdx
csChFnd80/12162516152D

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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M  END
>  <Mol_ID> (670)
707

>  <Formula> (670)
C17H19NO5

>  <MolWeight> (670)
317.33646

>  <Cat> (670)
S7551

>  <Name> (670)
Piperlongumine

>  <Synonyms> (670)
PPLGM, Piplartine

>  <Target> (670)
CRM1,ROS

>  <Form> (670)
free base

>  <CAS> (670)
20069-09-4

>  <URL> (670)
http://selleckchem.com/products/piperlongumine.html

$$$$
AT13148.cdx
csChFnd80/12162516152D

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 11  7  1  0  0  0  0
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 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (671)
708

>  <Formula> (671)
C17H16ClN3O

>  <MolWeight> (671)
313.78144

>  <Cat> (671)
S7563

>  <Name> (671)
AT13148

>  <Synonyms> (671)
N/A

>  <Target> (671)
Akt,PKA,ROCK,S6 Kinase

>  <Form> (671)
free base

>  <CAS> (671)
1056901-62-2

>  <URL> (671)
http://selleckchem.com/products/at13148.html

$$$$
LMK-235.cdx
csChFnd80/12162516152D

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HDAC

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free base

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1418033-25-6

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http://selleckchem.com/products/lmk-235.html

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free base

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1395084-25-9

>  <URL> (673)
http://selleckchem.com/products/ms436.html

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LRRK2

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free base

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1285515-21-0

>  <URL> (674)
http://selleckchem.com/products/gsk2578215a.html

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955977-50-1

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M  END
>  <Mol_ID> (676)
713

>  <Formula> (676)
C24H28Cl2N2O4

>  <MolWeight> (676)
479.39612

>  <Cat> (676)
S7720

>  <Name> (676)
SBE 13 HCl

>  <Synonyms> (676)
N/A

>  <Target> (676)
PLK

>  <Form> (676)
hydrochloride

>  <CAS> (676)
1052532-15-6

>  <URL> (676)
http://selleckchem.com/products/sbe-13-hcl.html

$$$$
Bikinin.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (677)
714

>  <Formula> (677)
C9H9BrN2O3

>  <MolWeight> (677)
273.08336

>  <Cat> (677)
S7722

>  <Name> (677)
Bikinin

>  <Synonyms> (677)
N/A

>  <Target> (677)
GSK-3

>  <Form> (677)
free base

>  <CAS> (677)
188011-69-0

>  <URL> (677)
http://selleckchem.com/products/bikinin.html

$$$$
Salirasib.cdx
csChFnd80/12162516152D

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   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CFW  17 B_NG_STER 1
M  END
>  <Mol_ID> (678)
715

>  <Formula> (678)
C22H30O2S

>  <MolWeight> (678)
358.5374

>  <Cat> (678)
S7684

>  <Name> (678)
Salirasib

>  <Synonyms> (678)
Farnesylthiosalicylic acid, FTS

>  <Target> (678)
Autophagy,PPMTase,Ras

>  <Form> (678)
free base

>  <CAS> (678)
162520-00-5

>  <URL> (678)
http://selleckchem.com/products/salirasib.html

$$$$
Indoximod.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (679)
716

>  <Formula> (679)
C12H14N2O2

>  <MolWeight> (679)
218.25176

>  <Cat> (679)
S7756

>  <Name> (679)
Indoximod (NLG-8189£©

>  <Synonyms> (679)
1-Methyl-D-tryptophan, 1-MT

>  <Target> (679)
IDO/TDO

>  <Form> (679)
Free Base

>  <CAS> (679)
110117-83-4

>  <URL> (679)
http://selleckchem.com/products/indoximod-nlg-8189.html

$$$$
LY2090314.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (680)
717

>  <Formula> (680)
C28H25FN6O3

>  <MolWeight> (680)
512.5349032

>  <Cat> (680)
S7063

>  <Name> (680)
LY2090314

>  <Synonyms> (680)
N/A

>  <Target> (680)
GSK-3

>  <Form> (680)
free base

>  <CAS> (680)
603288-22-8

>  <URL> (680)
http://selleckchem.com/products/ly2090314.html

$$$$
Pemetrexed disodium hydrate.cdx
csChFnd80/12162516152D

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A   34
5/2H2O
M  END
>  <Mol_ID> (681)
719

>  <Formula> (681)
C20H19N5Na2O6R

>  <MolWeight> (681)
471.3743

>  <Cat> (681)
S7785

>  <Name> (681)
Pemetrexed Disodium Hydrate

>  <Synonyms> (681)
LY-231514 Disodium Hydrate

>  <Target> (681)
Apoptosis related,Autophagy,DHFR

>  <Form> (681)
Disodium Hydrate

>  <CAS> (681)
357166-30-4

>  <URL> (681)
http://selleckchem.com/products/pemetrexed-disodium-hydrate.html

$$$$
LM-3572.cdx
csChFnd80/12162516152D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (682)
720

>  <Formula> (682)
C22H27FN4O2

>  <MolWeight> (682)
398.4737832

>  <Cat> (682)
S7781

>  <Name> (682)
Sunitinib (SU11248)

>  <Synonyms> (682)
SU11248

>  <Target> (682)
Apoptosis related,Autophagy,c-Kit,IRE1,PDGFR,VEGFR

>  <Form> (682)
free base

>  <CAS> (682)
557795-19-4

>  <URL> (682)
http://selleckchem.com/products/sunitinib.html

$$$$
Erlotinib free Base.cdx
csChFnd80/12162516152D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (683)
721

>  <Formula> (683)
C22H23N3O4

>  <MolWeight> (683)
393.43572

>  <Cat> (683)
S7786

>  <Name> (683)
Erlotinib (OSI-774)

>  <Synonyms> (683)
CP358774, NSC 718781, Tarceva

>  <Target> (683)
Autophagy,EGFR

>  <Form> (683)
free base

>  <CAS> (683)
183321-74-6

>  <URL> (683)
http://selleckchem.com/products/erlotinib.html

$$$$
SAR405838 (MI-773).cdx
csChFnd80/12162516152D

 38 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (684)
722

>  <Formula> (684)
C29H34Cl2FN3O3

>  <MolWeight> (684)
562.5029632

>  <Cat> (684)
S7649

>  <Name> (684)
MI-773 (SAR405838)

>  <Synonyms> (684)
N/A

>  <Target> (684)
MDM2/MDMX,p53

>  <Form> (684)
free base

>  <CAS> (684)
1303607-60-4

>  <URL> (684)
http://selleckchem.com/products/mi-773-sar405838.html

$$$$
Ro-3306.cdx
csChFnd80/12162516152D

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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10  1  2  0  0  0  0
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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 24 20  1  0  0  0  0
M  END
>  <Mol_ID> (685)
723

>  <Formula> (685)
C18H13N3OS2

>  <MolWeight> (685)
351.44532

>  <Cat> (685)
S7747

>  <Name> (685)
Ro-3306

>  <Synonyms> (685)
N/A

>  <Target> (685)
Apoptosis related,Bcl-2,CDK

>  <Form> (685)
free base

>  <CAS> (685)
872573-93-8

>  <URL> (685)
http://selleckchem.com/products/ro-3306.html

$$$$
Afatinib dimaleate.cdx
csChFnd80/12162516152D

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 35 36  2  0  0  0  0
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M  END
>  <Mol_ID> (686)
724

>  <Formula> (686)
C32H33ClFN5O11

>  <MolWeight> (686)
718.0827232

>  <Cat> (686)
S7810

>  <Name> (686)
Afatinib (BIBW2992) Dimaleate

>  <Synonyms> (686)
N/A

>  <Target> (686)
Autophagy,EGFR,HER2

>  <Form> (686)
Dimaleate

>  <CAS> (686)
850140-73-7

>  <URL> (686)
http://selleckchem.com/products/afatinib-bibw2992-dimaleate.html

$$$$
Afuresertib £¨GSK2110183).cdx
csChFnd80/12162516152D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (687)
725

>  <Formula> (687)
C18H17Cl2FN4OS

>  <MolWeight> (687)
427.3231832

>  <Cat> (687)
S7521

>  <Name> (687)
Afuresertib (GSK2110183)

>  <Synonyms> (687)
N/A

>  <Target> (687)
Akt

>  <Form> (687)
free base

>  <CAS> (687)
1047644-62-1

>  <URL> (687)
http://selleckchem.com/products/afuresertib-gsk2110183.html

$$$$
GNE-317.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (688)
726

>  <Formula> (688)
C19H22N6O3S

>  <MolWeight> (688)
414.48138

>  <Cat> (688)
S7798

>  <Name> (688)
GNE-317

>  <Synonyms> (688)
N/A

>  <Target> (688)
PI3K

>  <Form> (688)
free base

>  <CAS> (688)
1394076-92-6

>  <URL> (688)
http://selleckchem.com/products/gne-317.html

$$$$
CB-839.cdx
csChFnd80/12162516152D

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    0.8179    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859    1.7441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4275    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6439    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8524    0.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8444    2.1068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6281    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0687    0.0137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2772    0.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4936    0.0274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2693    2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4777    2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6941    2.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9026    2.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8946    4.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6783    4.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4698    4.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6703    6.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8828    7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1828    8.2466    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.0952    7.7342    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.5828    5.8218    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 10 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 10  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <Mol_ID> (689)
727

>  <Formula> (689)
C26H24F3N7O3S

>  <MolWeight> (689)
571.5740696

>  <Cat> (689)
S7655

>  <Name> (689)
Telaglenastat (CB-839)

>  <Synonyms> (689)
N/A

>  <Target> (689)
Autophagy,Glutaminase

>  <Form> (689)
free base

>  <CAS> (689)
1439399-58-2

>  <URL> (689)
http://selleckchem.com/products/cb-839.html

$$$$
Purvalanol A.cdx
csChFnd80/12162516152D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.6371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  6  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (690)
728

>  <Formula> (690)
C19H25ClN6O

>  <MolWeight> (690)
388.8944

>  <Cat> (690)
S7793

>  <Name> (690)
Purvalanol A

>  <Synonyms> (690)
N/A

>  <Target> (690)
Apoptosis related,Autophagy,CDK

>  <Form> (690)
free base

>  <CAS> (690)
212844-53-6

>  <URL> (690)
http://selleckchem.com/products/purvalanol-a.html

$$$$
Anisomycin.cdx
csChFnd80/12162516152D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.6458    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6359    0.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8463    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0627    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0726    2.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2851    2.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5005    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080    0.7121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0746    2.1138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7069    2.4127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9309    0.1585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1222    3.0425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8318    5.4041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    4.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895    4.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1447    3.6948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  6  0  0  0
 12 19  1  1  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (691)
729

>  <Formula> (691)
C14H19NO4

>  <MolWeight> (691)
265.30496

>  <Cat> (691)
S7409

>  <Name> (691)
Anisomycin

>  <Synonyms> (691)
Flagecidin, Wuningmeisu C

>  <Target> (691)
Apoptosis related,Autophagy,JNK

>  <Form> (691)
free base

>  <CAS> (691)
22862-76-6

>  <URL> (691)
http://selleckchem.com/products/anisomycin.html

$$$$
MHY1485.cdx
csChFnd80/12162516152D

 28 31  0  0  0  0  0  0  0  0999 V2000
    6.0392    4.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529    2.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    2.1298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143    4.2221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8125    4.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2611    2.1484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4734    2.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4724    4.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6915    4.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8819    4.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8839    2.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6649    2.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0901    4.9759    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.0901    6.3759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3026    4.2759    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0019    8.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0107    7.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8125    6.3248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858    7.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5771    8.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7851    9.1248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    2.1161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    0.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 11 14  1  0  0  0  0
  7  8  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
  6 19  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
  4 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (692)
730

>  <Formula> (692)
C17H21N7O4

>  <MolWeight> (692)
387.39314

>  <Cat> (692)
S7811

>  <Name> (692)
MHY1485

>  <Synonyms> (692)
N/A

>  <Target> (692)
Autophagy,mTOR

>  <Form> (692)
free base

>  <CAS> (692)
326914-06-1

>  <URL> (692)
http://selleckchem.com/products/mhy1485.html

$$$$
ERK5-IN-1.cdx
csChFnd80/12162516152D

 47 53  0  0  0  0  0  0  0  0999 V2000
    6.0453   12.5830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   11.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   10.4830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   11.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   12.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   13.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5648   10.3101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9297   10.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5371   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9297   13.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5648   13.4559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7183    9.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1144    9.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7218   10.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9332   11.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2532    8.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2532   14.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8026   14.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9659    8.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0914    7.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4563    6.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1744    7.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   10.4854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (697)
735

>  <Formula> (697)
C16H18Cl3N5O2

>  <MolWeight> (697)
418.70542

>  <Cat> (697)
S7808

>  <Name> (697)
AT7519 HCl

>  <Synonyms> (697)
N/A

>  <Target> (697)
CDK

>  <Form> (697)
Hydrochloride

>  <CAS> (697)
902135-91-5

>  <URL> (697)
http://selleckchem.com/products/at7519-hcl.html

$$$$
ARRY-614.cdx
csChFnd80/12162516152D

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 29 25  2  0  0  0  0
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M  END
>  <Mol_ID> (698)
737

>  <Formula> (698)
C31H33FN6O3

>  <MolWeight> (698)
556.6305232

>  <Cat> (698)
S7799

>  <Name> (698)
Pexmetinib (ARRY-614)

>  <Synonyms> (698)
N/A

>  <Target> (698)
p38 MAPK,Tie-2

>  <Form> (698)
free base

>  <CAS> (698)
945614-12-0

>  <URL> (698)
http://selleckchem.com/products/pexmetinib-arry-614.html

$$$$
LY3009120.cdx
csChFnd80/12162516152D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (699)
738

>  <Formula> (699)
C23H29FN6O

>  <MolWeight> (699)
424.5143632

>  <Cat> (699)
S7842

>  <Name> (699)
LY3009120

>  <Synonyms> (699)
DP-4978

>  <Target> (699)
Autophagy,Raf

>  <Form> (699)
Free Base

>  <CAS> (699)
1454682-72-4

>  <URL> (699)
http://selleckchem.com/products/ly3009120.html

$$$$
HTH-01-015.cdx
csChFnd80/12162516152D

 35 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (700)
739

>  <Formula> (700)
C26H28N8O

>  <MolWeight> (700)
468.55352

>  <Cat> (700)
S7318

>  <Name> (700)
HTH-01-015

>  <Synonyms> (700)
N/A

>  <Target> (700)
AMPK

>  <Form> (700)
free base

>  <CAS> (700)
1613724-42-7

>  <URL> (700)
http://selleckchem.com/products/hth-01-015.html

$$$$
GDC-0973(XL518,RG7420.cdx
csChFnd80/12162516152D

 30 33  0  0  0  0  0  0  0  0999 V2000
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    7.1271    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5520    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7644    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1271    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9146    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3395    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1271    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5520    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7644    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9768    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1893    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1893    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9768    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9768    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4017    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.5523    7.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5623    5.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.2900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1000    8.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    8.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377    8.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  8  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 10  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  1  0  0  0
 22 30  1  0  0  0  0
M  END
>  <Mol_ID> (701)
740

>  <Formula> (701)
C21H21F3IN3O2

>  <MolWeight> (701)
531.3100196

>  <Cat> (701)
S8041

>  <Name> (701)
Cobimetinib (GDC-0973)

>  <Synonyms> (701)
RG7420,XL518

>  <Target> (701)
Apoptosis related,MEK

>  <Form> (701)
free base

>  <CAS> (701)
934660-93-2

>  <URL> (701)
http://selleckchem.com/products/cobimetinib-gdc-0973-rg7420.html

$$$$
BVD-523.cdx
csChFnd80/12162516152D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.9944    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4193    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4193    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3394    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9068    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5068    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0742    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7820    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6317    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8441    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0566    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8441    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6839    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2534    8.7660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    7.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305    9.8986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9999   11.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    9.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3922   11.3239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   10.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   10.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    9.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764    8.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687    8.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.8712    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  1 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (702)
741

>  <Formula> (702)
C21H22Cl2N4O2

>  <MolWeight> (702)
433.33098

>  <Cat> (702)
S7854

>  <Name> (702)
Ulixertinib (BVD-523)

>  <Synonyms> (702)
VRT752271

>  <Target> (702)
ERK

>  <Form> (702)
free base

>  <CAS> (702)
869886-67-9

>  <URL> (702)
http://selleckchem.com/products/ulixertinib-bvd-523-vrt752271.html

$$$$
Dorsomorphin.cdx
csChFnd80/12162516152D

 30 34  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6683    2.3674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4912    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6683    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0994    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4688    6.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9014    7.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9646    8.6224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5952    8.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1626    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 19  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (703)
742

>  <Formula> (703)
C24H25N5O

>  <MolWeight> (703)
399.4882

>  <Cat> (703)
S7840

>  <Name> (703)
Dorsomorphin (Compound C)

>  <Synonyms> (703)
BML-275,Compound C

>  <Target> (703)
AMPK,Autophagy,TGF-beta/Smad

>  <Form> (703)
Free Base

>  <CAS> (703)
866405-64-3

>  <URL> (703)
http://selleckchem.com/products/dorsomorphin.html

$$$$
Licochalcone A.cdx
csChFnd80/12162516152D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8244    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4244    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 12 17  1  0  0  0  0
  7 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 14 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 24  1  0  0  0  0
 25 19  1  0  0  0  0
M  END
>  <Mol_ID> (704)
743

>  <Formula> (704)
C21H22O4

>  <MolWeight> (704)
338.39698

>  <Cat> (704)
S7828

>  <Name> (704)
Licochalcone A

>  <Synonyms> (704)
N/A

>  <Target> (704)
Estrogen/progestogen Receptor

>  <Form> (704)
free base

>  <CAS> (704)
58749-22-7

>  <URL> (704)
http://selleckchem.com/products/licochalcone-a.html

$$$$

csChFnd80/12162516152D

 33 37  0  0  0  0  0  0  0  0999 V2000
    8.4716    2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4584    0.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8831    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8964    2.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6906    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2105    0.2433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0440    1.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2319    2.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4440    1.3548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1796    5.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659    2.8228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8411    2.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6173    7.9470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2273    7.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9568    6.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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GLUT

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free base

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724741-75-7

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http://selleckchem.com/products/stf-31.html

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Entrectinib (RXDX-101, NMS-E628).cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (709)
748

>  <Formula> (709)
C31H34F2N6O2

>  <MolWeight> (709)
560.6374664

>  <Cat> (709)
S7998

>  <Name> (709)
Entrectinib (RXDX-101)

>  <Synonyms> (709)
NMS-E628

>  <Target> (709)
ALK,Autophagy,ROS1,Trk receptor

>  <Form> (709)
free base

>  <CAS> (709)
1108743-60-7

>  <URL> (709)
http://selleckchem.com/products/entrectinib-rxdx-101.html

$$$$
CH5126766 (RO5126766).cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (710)
749

>  <Formula> (710)
C21H18FN5O5S

>  <MolWeight> (710)
471.4615232

>  <Cat> (710)
S7170

>  <Name> (710)
Avutometinib

>  <Synonyms> (710)
RO5126766,CH5126766,VS 6766, CKI-27, R-7304, RG-7304

>  <Target> (710)
MEK,Raf

>  <Form> (710)
free base

>  <CAS> (710)
946128-88-7

>  <URL> (710)
http://selleckchem.com/products/ro5126766-ch5126766.html

$$$$
Spautin-1.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (711)
750

>  <Formula> (711)
C15H11F2N3

>  <MolWeight> (711)
271.2647464

>  <Cat> (711)
S7888

>  <Name> (711)
Spautin-1

>  <Synonyms> (711)
N/A

>  <Target> (711)
Apoptosis related,Autophagy,DUB

>  <Form> (711)
free base

>  <CAS> (711)
1262888-28-7

>  <URL> (711)
http://selleckchem.com/products/spautin-1.html

$$$$
GSK621.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (712)
751

>  <Formula> (712)
C26H20ClN3O5

>  <MolWeight> (712)
489.9071

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GSK621

>  <Synonyms> (712)
N/A

>  <Target> (712)
AMPK

>  <Form> (712)
free base

>  <CAS> (712)
1346607-05-3

>  <URL> (712)
http://selleckchem.com/products/gsk621.html

$$$$
VX-11e (VTX-11e, Vertex-11e).cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (713)
752

>  <Formula> (713)
C24H20Cl2FN5O2

>  <MolWeight> (713)
500.3523032

>  <Cat> (713)
S7709

>  <Name> (713)
VX-11e

>  <Synonyms> (713)
VTX-11e, Vertex-11e

>  <Target> (713)
ERK

>  <Form> (713)
free base

>  <CAS> (713)
896720-20-0

>  <URL> (713)
http://selleckchem.com/products/vx-11e.html

$$$$
Voxtalisib (XL765, SAR245409).cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (714)
753

>  <Formula> (714)
C13H14N6O

>  <MolWeight> (714)
270.28986

>  <Cat> (714)
S7646

>  <Name> (714)
Voxtalisib (XL765)

>  <Synonyms> (714)
SAR245409

>  <Target> (714)
mTOR,PI3K

>  <Form> (714)
free base

>  <CAS> (714)
934493-76-2

>  <URL> (714)
http://selleckchem.com/products/voxtalisib-xl765-sar245409.html

$$$$
NSC59984.cdx
csChFnd80/12162516152D

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>  <Mol_ID> (715)
754

>  <Formula> (715)
C12H15N3O4

>  <MolWeight> (715)
265.2652

>  <Cat> (715)
S8106

>  <Name> (715)
NSC59984

>  <Synonyms> (715)
N/A

>  <Target> (715)
p53

>  <Form> (715)
free base

>  <CAS> (715)
803647-40-7

>  <URL> (715)
http://selleckchem.com/products/nsc59984.html

$$$$
Cucurbitacin B.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (716)
755

>  <Formula> (716)
C32H46O8

>  <MolWeight> (716)
558.70284

>  <Cat> (716)
S8165

>  <Name> (716)
Cucurbitacin B

>  <Synonyms> (716)
N/A

>  <Target> (716)
Microtubule Associated

>  <Form> (716)
free base

>  <CAS> (716)
6199-67-3

>  <URL> (716)
http://selleckchem.com/products/cucurbitacin-b.html

$$$$
GlyH-101.cdx
csChFnd80/12162516152D

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761

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Kenpaullone

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9-Bromopaullone, NSC-664704

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CDK

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free base

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142273-20-9

>  <URL> (721)
http://selleckchem.com/products/kenpaullone.html

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762

>  <Formula> (722)
C38H40N10

>  <MolWeight> (722)
636.7912

>  <Cat> (722)
S8149

>  <Name> (722)
NSC348884

>  <Synonyms> (722)
N/A

>  <Target> (722)
Apoptosis related,p53

>  <Form> (722)
free base

>  <CAS> (722)
81624-55-7

>  <URL> (722)
http://selleckchem.com/products/nsc348884.html

$$$$
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C17H12Cl2F3N7O2S

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Tovorafenib (MLN2480)

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BIIB-024, TAK580, AMG-2112819, BSK1369, DAY-101

>  <Target> (723)
Raf

>  <Form> (723)
free base

>  <CAS> (723)
1096708-71-2

>  <URL> (723)
http://selleckchem.com/products/mln2480.html

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AS1842856

>  <Synonyms> (724)
N/A

>  <Target> (724)
Autophagy,FOX

>  <Form> (724)
free base

>  <CAS> (724)
836620-48-5

>  <URL> (724)
http://selleckchem.com/products/as1842856.html

$$$$
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>  <Formula> (725)
C17H17N7

>  <MolWeight> (725)
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>  <Cat> (725)
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>  <Name> (725)
PIK-III

>  <Synonyms> (725)
VPS34-IN2

>  <Target> (725)
Autophagy,LC3,PI3K

>  <Form> (725)
free base

>  <CAS> (725)
1383716-40-2

>  <URL> (725)
http://selleckchem.com/products/pik-iii.html

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SMER28.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (726)
766

>  <Formula> (726)
C11H10BrN3

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264.1212

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SMER28

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N/A

>  <Target> (726)
Autophagy

>  <Form> (726)
free base

>  <CAS> (726)
307538-42-7

>  <URL> (726)
http://selleckchem.com/products/smer28.html

$$$$
BMS-582949.cdx
csChFnd80/12162516152D

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>  <Mol_ID> (727)
767

>  <Formula> (727)
C22H26N6O2

>  <MolWeight> (727)
406.48084

>  <Cat> (727)
S8124

>  <Name> (727)
BMS-582949

>  <Synonyms> (727)
PS540446

>  <Target> (727)
p38 MAPK

>  <Form> (727)
free base

>  <CAS> (727)
623152-17-0

>  <URL> (727)
http://selleckchem.com/products/bms-582949.html

$$$$
ETC-1002.cdx
csChFnd80/12162516152D

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>  <Mol_ID> (728)
768

>  <Formula> (728)
C19H36O5

>  <MolWeight> (728)
344.48614

>  <Cat> (728)
S7953

>  <Name> (728)
ETC-1002

>  <Synonyms> (728)
Bempedoic acid, ESP-55016

>  <Target> (728)
AMPK,ATP-citrate lyase,LDL

>  <Form> (728)
free base

>  <CAS> (728)
738606-46-7

>  <URL> (728)
http://selleckchem.com/products/etc-1002.html

$$$$
Pluripotin (SC1).cdx
csChFnd80/12162516152D

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>  <Mol_ID> (729)
769

>  <Formula> (729)
C27H25F3N8O2

>  <MolWeight> (729)
550.5350096

>  <Cat> (729)
S7752

>  <Name> (729)
Pluripotin (SC1)

>  <Synonyms> (729)
N/A

>  <Target> (729)
ERK,S6 Kinase

>  <Form> (729)
free base

>  <CAS> (729)
839707-37-8

>  <URL> (729)
http://selleckchem.com/products/pluripotin-sc1.html

$$$$
PLX7904.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (730)
770

>  <Formula> (730)
C24H22F2N6O3S

>  <MolWeight> (730)
512.5316864

>  <Cat> (730)
S7964

>  <Name> (730)
PLX7904

>  <Synonyms> (730)
PB04

>  <Target> (730)
Raf

>  <Form> (730)
free base

>  <CAS> (730)
1393465-84-3

>  <URL> (730)
http://selleckchem.com/products/plx7904.html

$$$$
MRT68921.cdx
csChFnd80/12162516152D

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A   35
xHCl
M  END
>  <Mol_ID> (731)
771

>  <Formula> (731)
C26H36N6O2R

>  <MolWeight> (731)
464.60304

>  <Cat> (731)
S7948

>  <Name> (731)
MRT67307 HCl

>  <Synonyms> (731)
N/A

>  <Target> (731)
Autophagy,I¦ÊB/IKK,TBK1,ULK

>  <Form> (731)
hydrochloride

>  <CAS> (731)
1781882-89-0

>  <URL> (731)
https://www.selleckchem.com/products/mrt67307-hcl.html

$$$$
MRT67307.cdx
csChFnd80/12162516152D

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A   33
XHCl
M  END
>  <Mol_ID> (732)
772

>  <Formula> (732)
C25H34N6OR

>  <MolWeight> (732)
434.57706

>  <Cat> (732)
S7949

>  <Name> (732)
MRT68921 HCl

>  <Synonyms> (732)
N/A

>  <Target> (732)
Autophagy,ULK

>  <Form> (732)
hydrochloride

>  <CAS> (732)
2070014-87-6

>  <URL> (732)
http://selleckchem.com/products/mrt68921.html

$$$$
SBI-0640756.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (733)
773

>  <Formula> (733)
C23H14ClFN2O2

>  <MolWeight> (733)
404.8208632

>  <Cat> (733)
S8181

>  <Name> (733)
SBI-0640756

>  <Synonyms> (733)
N/A

>  <Target> (733)
eIF

>  <Form> (733)
free base

>  <CAS> (733)
1821280-29-8

>  <URL> (733)
http://selleckchem.com/products/sbi-0640756.html

$$$$
BI-78D3.cdx
csChFnd80/12162516152D

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hydrochloride

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Ras

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free base

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436133-68-5

>  <URL> (736)
http://selleckchem.com/products/kobe0065.html

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139755-83-2

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GTPL8918

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DNA-PK,mTOR,PI3K

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free base

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1386874-06-1

>  <URL> (738)
http://selleckchem.com/products/ly3023414.html

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>  <Target> (739)
HMG-CoA Reductase

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free base

>  <CAS> (739)
126411-39-0

>  <URL> (739)
http://selleckchem.com/products/sr-12813.html

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HSP (HSP90)

>  <Form> (740)
free base

>  <CAS> (740)
1609402-14-3

>  <URL> (740)
http://selleckchem.com/products/ha15.html

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p53

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free base

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5608-24-2

>  <URL> (741)
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>  <Name> (742)
VO-Ohpic trihydrate

>  <Synonyms> (742)
N/A

>  <Target> (742)
PTEN

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trihydrate

>  <CAS> (742)
476310-60-8

>  <URL> (742)
http://selleckchem.com/products/vo-ohpic.html

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M  END
>  <Mol_ID> (743)
783

>  <Formula> (743)
C104H178N26O25S2

>  <MolWeight> (743)
2256.81532

>  <Cat> (743)
S8309

>  <Name> (743)
ATI-2341

>  <Synonyms> (743)
N/A

>  <Target> (743)
CXCR

>  <Form> (743)
free base

>  <CAS> (743)
1337878-62-2

>  <URL> (743)
http://selleckchem.com/products/ati-2341.html

$$$$
AZD8835.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (744)
784

>  <Formula> (744)
C22H31N9O3

>  <MolWeight> (744)
469.54004

>  <Cat> (744)
S7966

>  <Name> (744)
AZD8835

>  <Synonyms> (744)
N/A

>  <Target> (744)
PI3K

>  <Form> (744)
free base

>  <CAS> (744)
1620576-64-8

>  <URL> (744)
http://selleckchem.com/products/azd8835.html

$$$$
APS-2-79.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (745)
785

>  <Formula> (745)
C23H22ClN3O3

>  <MolWeight> (745)
423.89208

>  <Cat> (745)
S8355

>  <Name> (745)
APS-2-79 HCl

>  <Synonyms> (745)
N/A

>  <Target> (745)
MEK

>  <Form> (745)
hydrochloride

>  <CAS> (745)
2002381-31-7

>  <URL> (745)
http://selleckchem.com/products/aps-2-79.html

$$$$
Deguelin.cdx
csChFnd80/12162516152D

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>  <Mol_ID> (746)
786

>  <Formula> (746)
C23H22O6

>  <MolWeight> (746)
394.41718

>  <Cat> (746)
S8132

>  <Name> (746)
Deguelin

>  <Synonyms> (746)
(-)-Deguelin, (-)-cis-Deguelin

>  <Target> (746)
Akt,PI3K

>  <Form> (746)
free base

>  <CAS> (746)
522-17-8

>  <URL> (746)
http://selleckchem.com/products/deguelin.html

$$$$
Pamapimod.cdx
csChFnd80/12162516152D

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>  <Mol_ID> (747)
787

>  <Formula> (747)
C19H20F2N4O4

>  <MolWeight> (747)
406.3833064

>  <Cat> (747)
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>  <Name> (747)
Pamapimod

>  <Synonyms> (747)
R-1503,Ro4402257

>  <Target> (747)
p38 MAPK

>  <Form> (747)
free base

>  <CAS> (747)
449811-01-2

>  <URL> (747)
http://selleckchem.com/products/pamapimod-r-1503-ro4402257.html

$$$$
untitled.cdx
csChFnd80/12162516152D

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>  <Mol_ID> (748)
788

>  <Formula> (748)
C38H47ClN4O4

>  <MolWeight> (748)
659.25718

>  <Cat> (748)
S7875

>  <Name> (748)
NVP-CGM097

>  <Synonyms> (748)
CGM-097

>  <Target> (748)
MDM2/MDMX

>  <Form> (748)
free base

>  <CAS> (748)
1313363-54-0

>  <URL> (748)
http://selleckchem.com/products/nvp-cgm097.html

$$$$
GDC-0084.cdx
csChFnd80/12162516152D

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>  <Mol_ID> (749)
789

>  <Formula> (749)
C18H22N8O2

>  <MolWeight> (749)
382.41968

>  <Cat> (749)
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>  <Name> (749)
Paxalisib (GDC-0084)

>  <Synonyms> (749)
RG7666

>  <Target> (749)
mTOR,PI3K

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free base

>  <CAS> (749)
1382979-44-3

>  <URL> (749)
http://selleckchem.com/products/gdc-0084.html

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MX69.cdx
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>  <Mol_ID> (750)
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>  <Formula> (750)
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>  <MolWeight> (750)
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>  <Cat> (750)
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>  <Name> (750)
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>  <Target> (750)
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>  <Form> (750)
free base

>  <CAS> (750)
1005264-47-0

>  <URL> (750)
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 25  7  1  0  0  0  0
M  END
>  <Mol_ID> (751)
791

>  <Formula> (751)
C16H16N8O

>  <MolWeight> (751)
336.35124

>  <Cat> (751)
S7891

>  <Name> (751)
CC-115

>  <Synonyms> (751)
N/A

>  <Target> (751)
DNA-PK,mTOR

>  <Form> (751)
free base

>  <CAS> (751)
1228013-15-7

>  <URL> (751)
http://selleckchem.com/products/cc-115.html

$$$$
CZ415.cdx
csChFnd80/12162516152D

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   15.4912    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (752)
792

>  <Formula> (752)
C22H29N5O4S

>  <MolWeight> (752)
459.56176

>  <Cat> (752)
S8298

>  <Name> (752)
CZ415

>  <Synonyms> (752)
N/A

>  <Target> (752)
mTOR

>  <Form> (752)
free base

>  <CAS> (752)
1429639-50-8

>  <URL> (752)
http://selleckchem.com/products/cz415.html

$$$$
APR-246 (PRIMA-1MET).cdx
csChFnd80/12162516152D

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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  3  1  0  0  0  0
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 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (753)
793

>  <Formula> (753)
C10H17NO3

>  <MolWeight> (753)
199.24688

>  <Cat> (753)
S7724

>  <Name> (753)
Eprenetapopt (APR-246)

>  <Synonyms> (753)
PRIMA-1MET

>  <Target> (753)
Apoptosis related,Autophagy,p53

>  <Form> (753)
free base

>  <CAS> (753)
5291-32-7

>  <URL> (753)
http://selleckchem.com/products/apr-246-prima-1met.html

$$$$
STO-609.cdx
csChFnd80/12162516152D

 24 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (754)
794

>  <Formula> (754)
C19H10N2O3

>  <MolWeight> (754)
314.2943

>  <Cat> (754)
S8274

>  <Name> (754)
STO-609

>  <Synonyms> (754)
N/A

>  <Target> (754)
AMPK,Autophagy,CaMK

>  <Form> (754)
free base

>  <CAS> (754)
52029-86-4

>  <URL> (754)
http://selleckchem.com/products/sto-609.html

$$$$
UNC0638.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (755)
795

>  <Formula> (755)
C30H47N5O2

>  <MolWeight> (755)
509.72648

>  <Cat> (755)
S8071

>  <Name> (755)
UNC0638

>  <Target> (755)
Antiviral,G9a/GLP,Histone Methyltransferase

>  <Form> (755)
free base

>  <CAS> (755)
1255580-76-7

>  <URL> (755)
http://selleckchem.com/products/unc0638.html

$$$$
GSK2269557.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (756)
796

>  <Formula> (756)
C26H28N6O

>  <MolWeight> (756)
440.54012

>  <Cat> (756)
S7937

>  <Name> (756)
Nemiralisib

>  <Synonyms> (756)
GSK2269557

>  <Target> (756)
PI3K

>  <Form> (756)
free base

>  <CAS> (756)
1254036-71-9

>  <URL> (756)
http://selleckchem.com/products/gsk2269557.html

$$$$
S4741 Danshensu.cdx
csChFnd80/12162516152D

 14 14  0  0  0  0  0  0  0  0999 V2000
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  6  7  1  0  0  0  0
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 11  7  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (757)
797

>  <Formula> (757)
C9H10O5

>  <MolWeight> (757)
198.1727

>  <Cat> (757)
S4741

>  <Name> (757)
Danshensu

>  <Synonyms> (757)
Salvianic acid A

>  <Target> (757)
P450 (e.g. CYP17)

>  <Form> (757)
free base

>  <CAS> (757)
76822-21-4

>  <URL> (757)
http://selleckchem.com/products/danshensu.html

$$$$
VPS34 inhibitor 1.cdx
csChFnd80/12162516152D

 29 32  0  0  0  0  0  0  0  0999 V2000
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 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (758)
798

>  <Formula> (758)
C21H25N7O

>  <MolWeight> (758)
391.4695

>  <Cat> (758)
S8456

>  <Name> (758)
VPS34 inhibitor 1 (Compound 19)

>  <Synonyms> (758)
PIK-III analogue

>  <Target> (758)
PI3K

>  <Form> (758)
free base

>  <CAS> (758)
1383716-46-8

>  <URL> (758)
http://selleckchem.com/products/vps34-inhibitor-1.html

$$$$
OTS514.cdx
csChFnd80/12162516152D

 27 29  0  0  0  0  0  0  0  0999 V2000
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  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  6  0  0  0
  8 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
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 25 20  1  0  0  0  0
 21 26  2  0  0  0  0
M  END
>  <Mol_ID> (759)
799

>  <Formula> (759)
C21H21ClN2O2S

>  <MolWeight> (759)
400.92164

>  <Cat> (759)
S7652

>  <Name> (759)
OTS514 hydrochloride

>  <Synonyms> (759)
N/A

>  <Target> (759)
Apoptosis related,TOPK

>  <Form> (759)
hydrochloride

>  <CAS> (759)
2319647-76-0

>  <URL> (759)
http://selleckchem.com/products/ots514.html

$$$$
S8275-eFT-508.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (760)
800

>  <Formula> (760)
C17H20N6O2

>  <MolWeight> (760)
340.3797

>  <Cat> (760)
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>  <Name> (760)
Tomivosertib (eFT-508)

>  <Synonyms> (760)
N/A

>  <Target> (760)
eIF,MNK,PD-1/PD-L1

>  <Form> (760)
free base

>  <CAS> (760)
1849590-01-7

>  <URL> (760)
http://selleckchem.com/products/eft-508.html

$$$$
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csChFnd80/12162516152D

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>  <Mol_ID> (761)
801

>  <Formula> (761)
C27H24FN7O3

>  <MolWeight> (761)
513.5229632

>  <Cat> (761)
S7743

>  <Name> (761)
CCT196969

>  <Synonyms> (761)
N/A

>  <Target> (761)
Raf,Src

>  <Form> (761)
free base

>  <CAS> (761)
1163719-56-9

>  <URL> (761)
http://selleckchem.com/products/cct196969.html

$$$$
AMD3465.cdx
csChFnd80/12162516152D

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>  <Mol_ID> (762)
802

>  <Formula> (762)
C24H44Br6N6

>  <MolWeight> (762)
896.07036

>  <Cat> (762)
S2879

>  <Name> (762)
AMD3465 hexahydrobromide

>  <Synonyms> (762)
N/A

>  <Target> (762)
CXCR

>  <Form> (762)
HBr

>  <CAS> (762)
185991-07-5, 185991-24-6 (free base)

>  <URL> (762)
http://selleckchem.com/products/amd3465.html

$$$$
BH3I-1.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (763)
803

>  <Formula> (763)
C15H14BrNO3S2

>  <MolWeight> (763)
400.31056

>  <Cat> (763)
S8177

>  <Name> (763)
BH3I-1

>  <Synonyms> (763)
N/A

>  <Target> (763)
Bcl-2

>  <Form> (763)
free base

>  <CAS> (763)
300817-68-9

>  <URL> (763)
http://selleckchem.com/products/bh3i-1.html

$$$$
Citarinostat (ACY-241).cdx
csChFnd80/12162516152D

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804

>  <Formula> (764)
C24H26ClN5O3

>  <MolWeight> (764)
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>  <Cat> (764)
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>  <Name> (764)
Citarinostat (ACY-241)

>  <Synonyms> (764)
HDAC-IN-2

>  <Target> (764)
HDAC

>  <Form> (764)
free base

>  <CAS> (764)
1316215-12-9

>  <URL> (764)
http://selleckchem.com/products/citarinostat-acy-241.html

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805

>  <Formula> (765)
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>  <MolWeight> (765)
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>  <Cat> (765)
S2931

>  <Name> (765)
Aurora Kinase Inhibitor III

>  <Synonyms> (765)
N/A

>  <Target> (765)
Aurora Kinase

>  <Form> (765)
Free Base

>  <CAS> (765)
879127-16-9

>  <URL> (765)
http://www.selleck.cn/products/aurora-kinase-inhibitor-iii.html

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806

>  <Formula> (766)
C31H24F3N5O3

>  <MolWeight> (766)
571.5491696

>  <Cat> (766)
S8194

>  <Name> (766)
umbralisib (TGR-1202)

>  <Synonyms> (766)
Rp-5264

>  <Target> (766)
PI3K

>  <Form> (766)
free base

>  <CAS> (766)
1532533-67-7

>  <URL> (766)
http://selleckchem.com/products/tgr-1202.html

$$$$
OTS964.cdx
csChFnd80/12162516152D

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807

>  <Formula> (767)
C23H26Cl2N2O2S

>  <MolWeight> (767)
465.43574

>  <Cat> (767)
S7648

>  <Name> (767)
OTS964

>  <Synonyms> (767)
N/A

>  <Target> (767)
Apoptosis related,Autophagy,CDK,TOPK

>  <Form> (767)
dihydrochloride

>  <CAS> (767)
1338545-07-5

>  <URL> (767)
http://selleckchem.com/products/ots964.html

$$$$
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csChFnd80/12162516152D

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>  <Mol_ID> (768)
808

>  <Formula> (768)
C21H24ClF3N6O2

>  <MolWeight> (768)
484.9024696

>  <Cat> (768)
S8490

>  <Name> (768)
Tanzisertib(CC-930)

>  <Synonyms> (768)
JNK-930, JNKI-1

>  <Target> (768)
JNK

>  <Form> (768)
hydrochloride

>  <CAS> (768)
899805-25-5(freebase)

>  <URL> (768)
http://selleckchem.com/products/cc-930.html

$$$$
PD-166866.cdx
csChFnd80/12162516152D

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>  <Mol_ID> (769)
809

>  <Formula> (769)
C20H24N6O3

>  <MolWeight> (769)
396.44296

>  <Cat> (769)
S8493

>  <Name> (769)
PD-166866 (PD166866)

>  <Synonyms> (769)
N/A

>  <Target> (769)
FGFR

>  <Form> (769)
free base

>  <CAS> (769)
192705-79-6

>  <URL> (769)
http://selleckchem.com/products/pd-166866.html

$$$$
10074-G5.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (770)
810

>  <Formula> (770)
C18H12N4O3

>  <MolWeight> (770)
332.31288

>  <Cat> (770)
S8426

>  <Name> (770)
10074-G5

>  <Synonyms> (770)
N/A

>  <Target> (770)
Myc

>  <Form> (770)
free base

>  <CAS> (770)
413611-93-5

>  <URL> (770)
http://selleckchem.com/products/10074-g5.html

$$$$
Troglitazone (CS-045).cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (771)
811

>  <Formula> (771)
C24H27NO5S

>  <MolWeight> (771)
441.53988

>  <Cat> (771)
S8432

>  <Name> (771)
Troglitazone (CS-045)

>  <Synonyms> (771)
Rezulin, Romglizone, Prelay, Romozin

>  <Target> (771)
Apoptosis related,Autophagy,Ferroptosis,PPAR

>  <Form> (771)
free base

>  <CAS> (771)
97322-87-7

>  <URL> (771)
http://selleckchem.com/products/troglitazone-cs-045.html

$$$$
BIX01294 3HCl.cdx
csChFnd80/12162516152D

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 11 15  1  0  0  0  0
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M  END
>  <Mol_ID> (772)
812

>  <Formula> (772)
C28H41Cl3N6O2

>  <MolWeight> (772)
600.02314

>  <Cat> (772)
S8006

>  <Name> (772)
BIX 01294

>  <Synonyms> (772)
N/A

>  <Target> (772)
Autophagy,G9a/GLP,Histone Methyltransferase,NSD

>  <Form> (772)
trihydrochloride

>  <CAS> (772)
1392399-03-9

>  <URL> (772)
http://selleckchem.com/products/bix-01294.html

$$$$
GDC-0326.cdx
csChFnd80/12162516152D

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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 14  8  1  0  0  0  0
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M  END
>  <Mol_ID> (773)
813

>  <Formula> (773)
C19H22N6O3

>  <MolWeight> (773)
382.41638

>  <Cat> (773)
S8157

>  <Name> (773)
GDC-0326

>  <Synonyms> (773)
N/A

>  <Target> (773)
PI3K

>  <Form> (773)
free base

>  <CAS> (773)
1282514-88-8

>  <URL> (773)
http://selleckchem.com/products/gdc-0326.html

$$$$
3BDO.cdx
csChFnd80/12162516152D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (774)
814

>  <Formula> (774)
C18H17NO5

>  <MolWeight> (774)
327.33128

>  <Cat> (774)
S8317

>  <Name> (774)
3BDO

>  <Synonyms> (774)
3-benzyl-5-((2-nitrophenoxy) methyl)-dihydrofuran-2(3H)-one

>  <Target> (774)
Apoptosis related,Autophagy,FKBP,mTOR

>  <Form> (774)
free base

>  <CAS> (774)
890405-51-3

>  <URL> (774)
http://selleckchem.com/products/3bdo.html

$$$$
SF2523.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (775)
815

>  <Formula> (775)
C19H17NO5S

>  <MolWeight> (775)
371.40698

>  <Cat> (775)
S8589

>  <Name> (775)
SF2523

>  <Synonyms> (775)
N/A

>  <Target> (775)
DNA-PK,Epigenetic Reader Domain,mTOR,PI3K

>  <Form> (775)
free base

>  <CAS> (775)
1174428-47-7

>  <URL> (775)
http://selleckchem.com/products/sf2523.html

$$$$
IPI-549.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (776)
816

>  <Formula> (776)
C30H24N8O2

>  <MolWeight> (776)
528.56396

>  <Cat> (776)
S8330

>  <Name> (776)
Eganelisib (IPI-549)

>  <Synonyms> (776)
N/A

>  <Target> (776)
PI3K

>  <Form> (776)
free base

>  <CAS> (776)
1693758-51-8

>  <URL> (776)
http://selleckchem.com/products/ipi-549.html

$$$$
Lys05.cdx
csChFnd80/12162516152D

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   10.8640    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 20  2  0  0  0  0
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 28 24  1  0  0  0  0
 26 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
>  <Mol_ID> (777)
817

>  <Formula> (777)
C23H26Cl5N5

>  <MolWeight> (777)
549.75104

>  <Cat> (777)
S8369

>  <Name> (777)
Lys05

>  <Synonyms> (777)
N/A

>  <Target> (777)
Autophagy

>  <Form> (777)
Trihydrochloride

>  <CAS> (777)
1391426-24-6

>  <URL> (777)
http://selleckchem.com/products/lys05.html

$$$$
TAK-117 (INK-1117,MLN-1117 ).cdx
csChFnd80/12162516152D

 27 31  0  0  0  0  0  0  0  0999 V2000
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    0.0000    4.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8020    3.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7221    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 10 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 23 10  1  0  0  0  0
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M  END
>  <Mol_ID> (778)
818

>  <Formula> (778)
C19H17N5O3

>  <MolWeight> (778)
363.36998

>  <Cat> (778)
S8581

>  <Name> (778)
Serabelisib (TAK-117)

>  <Synonyms> (778)
INK-1117, MLN-1117

>  <Target> (778)
PI3K

>  <Form> (778)
free base

>  <CAS> (778)
1268454-23-4

>  <URL> (778)
http://selleckchem.com/products/tak-117-ink-1117-mln-1117.html

$$$$
Autophinib.cdx
csChFnd80/12162516152D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.3451    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (779)
819

>  <Formula> (779)
C14H11ClN6O3

>  <MolWeight> (779)
346.72854

>  <Cat> (779)
S8596

>  <Name> (779)
Autophinib

>  <Synonyms> (779)
N/A

>  <Target> (779)
Autophagy,PI3K

>  <Form> (779)
free base

>  <CAS> (779)
1644443-47-9

>  <URL> (779)
http://selleckchem.com/products/autophinib.html

$$$$

csChFnd80/12162516152D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (780)
820

>  <Formula> (780)
C22H25FN6O4S

>  <MolWeight> (780)
488.5351032

>  <Cat> (780)
S2002

>  <Name> (780)
CZC-25146

>  <Synonyms> (780)
N/A

>  <Target> (780)
LRRK2

>  <Form> (780)
Free Base

>  <CAS> (780)
1191911-26-8

>  <URL> (780)
http://www.selleck.cn/products/czc-25146.html

$$$$
Azoramide.cdx
csChFnd80/12162516152D

 20 21  0  0  0  0  0  0  0  0999 V2000
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free base

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1859141-26-6

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M  END
>  <Mol_ID> (785)
825

>  <Formula> (785)
C14H21NO3S

>  <MolWeight> (785)
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>  <Cat> (785)
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>  <Name> (785)
Reparixin (Repertaxin)

>  <Synonyms> (785)
DF 1681Y

>  <Target> (785)
CXCR

>  <Form> (785)
free base

>  <CAS> (785)
266359-83-5

>  <URL> (785)
http://selleckchem.com/products/reparixin-repertaxin.html

$$$$
LYN-1604.cdx
csChFnd80/12162516152D

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>  <Mol_ID> (786)
826

>  <Formula> (786)
C33H45Cl4N3O2

>  <MolWeight> (786)
657.5413

>  <Cat> (786)
S8597

>  <Name> (786)
LYN-1604

>  <Synonyms> (786)
N/A

>  <Target> (786)
Autophagy,ULK

>  <Form> (786)
dihydrochloride

>  <CAS> (786)
2088939-99-3

>  <URL> (786)
http://selleckchem.com/products/lyn-1604.html

$$$$
EAD1.cdx
csChFnd80/12162516152D

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>  <Mol_ID> (787)
827

>  <Formula> (787)
C26H28Cl2F3N7O2

>  <MolWeight> (787)
598.4474296

>  <Cat> (787)
S8576

>  <Name> (787)
EAD1

>  <Synonyms> (787)
N/A

>  <Target> (787)
Autophagy

>  <Form> (787)
Trifluoroacetate

>  <CAS> (787)
2320427-95-8

>  <URL> (787)
http://selleckchem.com/products/ead1.html

$$$$
COTI-2.cdx
csChFnd80/12162516152D

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>  <Mol_ID> (788)
828

>  <Formula> (788)
C19H22N6S

>  <MolWeight> (788)
366.48318

>  <Cat> (788)
S8580

>  <Name> (788)
COTI-2

>  <Synonyms> (788)
N/A

>  <Target> (788)
p53

>  <Form> (788)
free base

>  <CAS> (788)
1039455-84-9

>  <URL> (788)
http://selleckchem.com/products/coti-2.html

$$$$
S5144 Neferine.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (789)
829

>  <Formula> (789)
C38H44N2O6

>  <MolWeight> (789)
624.76576

>  <Cat> (789)
S5144

>  <Name> (789)
Neferine

>  <Synonyms> (789)
(R)-1,2-Dimethoxyaporphine

>  <Target> (789)
Akt,Apoptosis related,Autophagy,HIV,NF-¦ÊB,Nrf2

>  <Form> (789)
free base

>  <CAS> (789)
2292-16-2

>  <URL> (789)
http://selleckchem.com/products/neferine.html

$$$$
S5066 Pramipexole dihydrochloride.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (790)
831

>  <Formula> (790)
C10H19Cl2N3S

>  <MolWeight> (790)
284.24896

>  <Cat> (790)
S5066

>  <Name> (790)
Pramipexole dihydrochloride

>  <Synonyms> (790)
SND919

>  <Target> (790)
Dopamine Receptor

>  <Form> (790)
dihydrochloride

>  <CAS> (790)
104632-25-9

>  <URL> (790)
http://selleckchem.com/products/pramipexole-dihydrochloride.html

$$$$
S5077 Regorafenib Monohydrate.cdx
csChFnd80/12162516152D

 34 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (791)
832

>  <Formula> (791)
C21H17ClF4N4O4

>  <MolWeight> (791)
500.8306928

>  <Cat> (791)
S5077

>  <Name> (791)
Regorafenib (BAY-734506) Monohydrate

>  <Synonyms> (791)
Fluoro-sorafenib, Resihance, Stivarga, regorafaenib monohydrate

>  <Target> (791)
c-Kit,c-RET,PDGFR,Raf,VEGFR

>  <Form> (791)
monohydrate

>  <CAS> (791)
1019206-88-2

>  <URL> (791)
http://selleckchem.com/products/regorafenib-monohydrate.html

$$$$
S5079 Sitagliptin.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (792)
833

>  <Formula> (792)
C16H15F6N5O

>  <MolWeight> (792)
407.3136192

>  <Cat> (792)
S5079

>  <Name> (792)
Sitagliptin

>  <Synonyms> (792)
MK-0431

>  <Target> (792)
DPP

>  <Form> (792)
free base

>  <CAS> (792)
486460-32-6

>  <URL> (792)
http://selleckchem.com/products/sitagliptin.html

$$$$
SNS-314.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (793)
834

>  <Formula> (793)
C18H15ClN6OS2

>  <MolWeight> (793)
430.9343

>  <Cat> (793)
S8699

>  <Name> (793)
SNS-314 Mesylate

>  <Synonyms> (793)
N/A

>  <Target> (793)
Aurora Kinase

>  <Form> (793)
Mesylate

>  <CAS> (793)
1146618-41-8

>  <URL> (793)
http://selleckchem.com/products/sns-314.html

$$$$
Tenalisib (RP6530).cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (794)
835

>  <Formula> (794)
C23H18FN5O2

>  <MolWeight> (794)
415.4197232

>  <Cat> (794)
S8672

>  <Name> (794)
Tenalisib (RP6530)

>  <Synonyms> (794)
N/A

>  <Target> (794)
PI3K

>  <Form> (794)
free base

>  <CAS> (794)
1639417-53-0

>  <URL> (794)
http://selleckchem.com/products/tenalisib-rp6530.html

$$$$
GLPG1837.cdx
csChFnd80/12162516152D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (795)
836

>  <Formula> (795)
C16H20N4O3S

>  <MolWeight> (795)
348.42

>  <Cat> (795)
S8698

>  <Name> (795)
GLPG1837

>  <Synonyms> (795)
ABBV-974

>  <Target> (795)
CFTR

>  <Form> (795)
free base

>  <CAS> (795)
1654725-02-6

>  <URL> (795)
http://selleckchem.com/products/glpg1837.html

$$$$
RAF709.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (796)
837

>  <Formula> (796)
C28H29F3N4O4

>  <MolWeight> (796)
542.5494696

>  <Cat> (796)
S8690

>  <Name> (796)
RAF709

>  <Synonyms> (796)
N/A

>  <Target> (796)
Raf

>  <Form> (796)
free base

>  <CAS> (796)
1628838-42-5

>  <URL> (796)
http://selleckchem.com/products/raf709.html

$$$$
S5284 Adenosine 5'-monophosphate monohydrate.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (797)
839

>  <Formula> (797)
C10H16N5O8P

>  <MolWeight> (797)
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>  <Cat> (797)
S5284

>  <Name> (797)
Adenosine 5'-monophosphate monohydrate

>  <Synonyms> (797)
5'-Adenylic acid, 5'-AMP

>  <Target> (797)
AMPK

>  <Form> (797)
hydrate

>  <CAS> (797)
18422-05-4

>  <URL> (797)
http://selleckchem.com/products/adenosine-5-monophosphate-monohydrate.html

$$$$
S5312  Urolithin A.cdx
csChFnd80/12162516152D

 17 19  0  0  0  0  0  0  0  0999 V2000
    6.0494    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0327    6.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2490    5.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2576    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    3.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4572    6.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  1  6  1  0  0  0  0
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  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  2  7  2  0  0  0  0
 11 12  1  0  0  0  0
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  3 14  2  0  0  0  0
  4 11  2  0  0  0  0
  5 15  2  0  0  0  0
 12 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <Mol_ID> (798)
840

>  <Formula> (798)
C13H8O4

>  <MolWeight> (798)
228.20022

>  <Cat> (798)
S5312

>  <Name> (798)
Urolithin A

>  <Synonyms> (798)
3,8-Dihydroxy Urolithin; 2',7-Dihydroxy-3,4-benzocoumarin

>  <Target> (798)
Mitophagy

>  <Form> (798)
free base

>  <CAS> (798)
1143-70-0

>  <URL> (798)
http://selleckchem.com/products/urolithin-a.html

$$$$
S5313 SC66.cdx
csChFnd80/12162516152D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  4  5  1  0  0  0  0
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  8  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13  8  1  0  0  0  0
 13 14  2  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (799)
842

>  <Formula> (799)
C18H16N2O

>  <MolWeight> (799)
276.33244

>  <Cat> (799)
S5313

>  <Name> (799)
SC66

>  <Synonyms> (799)
N/A

>  <Target> (799)
Akt

>  <Form> (799)
free base

>  <CAS> (799)
871361-88-5

>  <URL> (799)
http://selleckchem.com/products/sc66.html

$$$$
S5233 Fenretinide.cdx
csChFnd80/12162516152D

 29 30  0  0  0  0  0  0  0  0999 V2000
    2.4121    2.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    2.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252    2.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3116    3.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1087    3.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376    2.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1752    2.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9665    4.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1752    4.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3933    4.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
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 25 27  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (800)
843

>  <Formula> (800)
C26H33NO2

>  <MolWeight> (800)
391.54572

>  <Cat> (800)
S5233

>  <Name> (800)
Fenretinide (NSC 374551)

>  <Synonyms> (800)
4-hydroxy(phenyl)retinamide, 4-HPR, MK-4016

>  <Target> (800)
Retinoid Receptor

>  <Form> (800)
free base

>  <CAS> (800)
65646-68-6

>  <URL> (800)
http://selleckchem.com/products/fenretinide.html

$$$$
bpV (HOpic).cdx
csChFnd80/12162516152D

 18 19  0  0  0  0  0  0  0  0999 V2000
   13.5013    3.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    1.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7137    1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9261    1.7523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2576    1.3197    0.0000 V   0  1  0  0  0  0  0  0  0  0  0  0
   18.0805    2.4523    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.2576    3.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    4.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7903    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    9.7222   22.7687    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   22.7687    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 13 14  1  0  0  0  0
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  7 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (801)
844

>  <Formula> (801)
C6H4K2NO8V

>  <MolWeight> (801)
347.23596

>  <Cat> (801)
S8651

>  <Name> (801)
bpV (HOpic)

>  <Synonyms> (801)
Bisperoxovanadium (HOpic)

>  <Target> (801)
PTEN

>  <Form> (801)
potassium

>  <CAS> (801)
722494-26-0

>  <URL> (801)
http://selleckchem.com/products/bpv-hopic.html

$$$$
PK11007.cdx
csChFnd80/12162516152D

 14 14  0  0  0  0  0  0  0  0999 V2000
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    1.2124    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5124    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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M  END
>  <Mol_ID> (802)
845

>  <Formula> (802)
C6H5ClN2O4S

>  <MolWeight> (802)
236.6329

>  <Cat> (802)
S8728

>  <Name> (802)
PK11000

>  <Synonyms> (802)
N/A

>  <Target> (802)
p53

>  <Form> (802)
free base

>  <CAS> (802)
38275-34-2

>  <URL> (802)
https://www.selleckchem.com/products/pk11000.html

$$$$
S3792 Guggulsterone E&Z.cdx
csChFnd80/12162516152D

 26 29  0  0  0  0  0  0  0  0999 V2000
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  4  7  1  0  0  0  0
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  5 23  1  1  0  0  0
 17 24  2  0  0  0  0
 24 25  1  4  0  0  0
 16 26  2  0  0  0  0
M  END
>  <Mol_ID> (803)
846

>  <Formula> (803)
C21H28O2

>  <MolWeight> (803)
312.44582

>  <Cat> (803)
S3792

>  <Name> (803)
Guggulsterone E&Z

>  <Synonyms> (803)
N/A

>  <Target> (803)
FXR

>  <Form> (803)
free base

>  <CAS> (803)
95975-55-6

>  <URL> (803)
http://selleckchem.com/products/guggulsterone.html

$$$$
S5069 Dabrafenib Mesylate.cdx
csChFnd80/12162516152D

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   18.5938    3.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1938    2.0356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  8  1  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
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  6 11  2  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
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 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (804)
847

>  <Formula> (804)
C24H24F3N5O5S3

>  <MolWeight> (804)
615.6680696

>  <Cat> (804)
S5069

>  <Name> (804)
Dabrafenib Mesylate

>  <Synonyms> (804)
GSK2118436 Mesylate

>  <Target> (804)
Raf

>  <Form> (804)
mesylate

>  <CAS> (804)
1195768-06-9

>  <URL> (804)
http://selleckchem.com/products/dabrafenib-mesylate.html

$$$$
S5327 Meisoindigo.cdx
csChFnd80/12162516152D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.7564    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  1  0  0  0  0
 11  2  2  0  0  0  0
  5  3  1  0  0  0  0
  9  3  1  0  0  0  0
 13  4  1  0  0  0  0
  4  8  1  0  0  0  0
  7  5  1  0  0  0  0
 12  5  2  0  0  0  0
  8  6  2  0  0  0  0
 14  6  1  0  0  0  0
  7 10  1  0  0  0  0
 15  8  1  0  0  0  0
 10  9  1  0  0  0  0
 16  9  2  0  0  0  0
 17 10  2  0  0  0  0
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 19 18  1  0  0  0  0
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M  END
>  <Mol_ID> (805)
848

>  <Formula> (805)
C17H12N2O2

>  <MolWeight> (805)
276.28938

>  <Cat> (805)
S5327

>  <Name> (805)
Meisoindigo

>  <Synonyms> (805)
N-Methylisoindigotin, Methylisoindigotin, Dian III

>  <Target> (805)
Others

>  <Form> (805)
free base

>  <CAS> (805)
97207-47-1

>  <URL> (805)
http://selleckchem.com/products/meisoindigo.html

$$$$
S5329 FAAH-IN-2.cdx
csChFnd80/12162516152D

 22 24  0  0  0  0  0  0  0  0999 V2000
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    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (806)
849

>  <Formula> (806)
C15H11ClFN3O2

>  <MolWeight> (806)
319.7181432

>  <Cat> (806)
S5329

>  <Name> (806)
FAAH-IN-2

>  <Synonyms> (806)
N/A

>  <Target> (806)
FAAH

>  <Form> (806)
free base

>  <CAS> (806)
184475-71-6

>  <URL> (806)
http://selleckchem.com/products/faah-in-2.html

$$$$
S5242 Cediranib Maleate.cdx
csChFnd80/12162516152D

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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 23 31  1  0  0  0  0
 26 31  2  0  0  0  0
 24 32  1  0  0  0  0
 27 33  1  0  0  0  0
 22 28  1  0  0  0  0
  4 22  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 35 39  1  0  0  0  0
 37 40  2  0  0  0  0
 37 41  1  0  0  0  0
M  END
>  <Mol_ID> (807)
850

>  <Formula> (807)
C29H31FN4O7

>  <MolWeight> (807)
566.5774432

>  <Cat> (807)
S5242

>  <Name> (807)
Cediranib Maleate

>  <Synonyms> (807)
AZD-2171 maleate

>  <Target> (807)
VEGFR

>  <Form> (807)
maleate

>  <CAS> (807)
857036-77-2

>  <URL> (807)
http://selleckchem.com/products/cediranib-maleate.html

$$$$
S5383 Erucic acid.cdx
csChFnd80/12162516152D

 24 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (808)
851

>  <Formula> (808)
C22H42O2

>  <MolWeight> (808)
338.56768

>  <Cat> (808)
S5383

>  <Name> (808)
Erucic acid

>  <Synonyms> (808)
cis-13-docosenoic acid

>  <Target> (808)
PI3K

>  <Form> (808)
free base

>  <CAS> (808)
112-86-7

>  <URL> (808)
http://selleckchem.com/products/erucic-acid.html

$$$$
S5451 Ferulic acid methylester.cdx
csChFnd80/12162516152D

 15 15  0  0  0  0  0  0  0  0999 V2000
    8.5219    1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3094    2.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0861    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    2.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610    1.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4425    2.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    3.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629    4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8749    3.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5219    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7698    2.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    1.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    4.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9022    1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <Mol_ID> (809)
852

>  <Formula> (809)
C11H12O4

>  <MolWeight> (809)
208.21058

>  <Cat> (809)
S5451

>  <Name> (809)
Ferulic acid methyl ester

>  <Synonyms> (809)
Methyl Ferulate, Methyl 4'-hydroxy-3'-methoxycinnamate

>  <Target> (809)
Immunology & Inflammation related

>  <Form> (809)
free base

>  <CAS> (809)
2309-07-1

>  <URL> (809)
http://selleckchem.com/products/ferulic-acid-methylester.html

$$$$
S5452 Sanguinarine chloride.cdx
csChFnd80/12162516152D

 26 30  0  0  0  0  0  0  0  0999 V2000
    5.7157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    3.6373    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.8157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    4.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8525    3.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9852    1.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1315    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3547    5.2983    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 13  2  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (810)
853

>  <Formula> (810)
C20H14ClNO4

>  <MolWeight> (810)
367.78246

>  <Cat> (810)
S5452

>  <Name> (810)
Sanguinarine chloride

>  <Synonyms> (810)
N/A

>  <Target> (810)
phosphatase,ROS

>  <Form> (810)
chloride

>  <CAS> (810)
5578-73-4

>  <URL> (810)
http://selleckchem.com/products/sanguinarine-chloride.html

$$$$
S5456 Isobavachalcone.cdx
csChFnd80/12162516152D

 24 25  0  0  0  0  0  0  0  0999 V2000
    7.2942    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733    1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2942    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5155    1.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733    4.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7237    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5155    0.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313    1.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9320    1.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313    4.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4104    2.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1404    2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3613    1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1404    3.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    0.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5761    2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3613    4.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5761    3.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8414    4.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (811)
854

>  <Formula> (811)
C20H20O4

>  <MolWeight> (811)
324.3704

>  <Cat> (811)
S5456

>  <Name> (811)
Isobavachalcone

>  <Synonyms> (811)
Corylifolinin

>  <Target> (811)
Bacterial

>  <Form> (811)
free base

>  <CAS> (811)
20784-50-3

>  <URL> (811)
http://selleckchem.com/products/isobavachalcone.html

$$$$
S5529 Galangin.cdx
csChFnd80/12162516152D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6432    4.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    2.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    4.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    4.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8547    2.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    2.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    4.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    6.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    6.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    2.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    4.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2658    2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    0.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    2.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6858    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7180    0.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (812)
855

>  <Formula> (812)
C15H10O5

>  <MolWeight> (812)
270.2369

>  <Cat> (812)
S5529

>  <Name> (812)
Galangin

>  <Synonyms> (812)
3,5,7-trihydroxyflavone; Norizalpinin

>  <Target> (812)
P450 (e.g. CYP17)

>  <Form> (812)
free base

>  <CAS> (812)
548-83-4

>  <URL> (812)
http://selleckchem.com/products/galangin.html

$$$$
S5554 Lanatoside C.cdx
csChFnd80/12162516152D

 72 80  0  0  0  0  0  0  0  0999 V2000
   27.7632   15.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.7632   16.8217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.5586   14.7207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.0955   14.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9166   14.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0955   17.2577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.5586   17.5267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (813)
856

>  <Formula> (813)
C49H76O20

>  <MolWeight> (813)
985.11574

>  <Cat> (813)
S5554

>  <Name> (813)
Lanatoside C

>  <Synonyms> (813)
N/A

>  <Target> (813)
Akt,Antiviral,Apoptosis related,Autophagy,JAK,mTOR,PI3K,STAT,Wnt/beta-catenin

>  <Form> (813)
free base

>  <CAS> (813)
17575-22-3

>  <URL> (813)
http://selleckchem.com/products/lanatoside-c.html

$$$$
S5582 Cytarabine hydrochloride.cdx
csChFnd80/12162516152D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.6898    3.6556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (814)
857

>  <Formula> (814)
C9H14ClN3O5

>  <MolWeight> (814)
279.67756

>  <Cat> (814)
S5582

>  <Name> (814)
Cytarabine hydrochloride

>  <Synonyms> (814)
N/A

>  <Target> (814)
DNA/RNA Synthesis

>  <Form> (814)
hydrochloride

>  <CAS> (814)
69-74-9

>  <URL> (814)
http://selleckchem.com/products/cytarabine-hydrochloride.html

$$$$
UM-164.cdx
csChFnd80/12162516152D

 45 49  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (815)
858

>  <Formula> (815)
C30H31F3N8O3S

>  <MolWeight> (815)
640.6791496

>  <Cat> (815)
S8706

>  <Name> (815)
UM-164

>  <Synonyms> (815)
N/A

>  <Target> (815)
p38 MAPK,Src

>  <Form> (815)
free base

>  <CAS> (815)
903564-48-7

>  <URL> (815)
http://selleckchem.com/products/um-164.html

$$$$

csChFnd80/12162516152D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
 18  1  1  0  0  0  0
  2  7  2  0  0  0  0
 21  2  1  0  0  0  0
  2  4  1  0  0  0  0
 13  3  1  0  0  0  0
 22  3  1  0  0  0  0
  4 12  2  0  0  0  0
 23  4  1  0  0  0  0
  5  9  1  0  0  0  0
  8  5  1  0  0  0  0
 14  6  2  0  0  0  0
  7 15  1  0  0  0  0
 10  8  2  0  0  0  0
 19  8  1  0  0  0  0
  9 20  1  0  0  0  0
 11  9  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 17 14  1  0  0  0  0
 24 14  1  0  0  0  0
 15 25  1  0  0  0  0
 16 15  2  0  0  0  0
 26 18  1  0  0  0  0
 25 19  1  0  0  0  0
 20 24  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
>  <Mol_ID> (816)
859

>  <Formula> (816)
C21H24O6

>  <MolWeight> (816)
372.41166

>  <Cat> (816)
S3917

>  <Name> (816)
Tetrahydrocurcumin

>  <Synonyms> (816)
Tetrahydrodiferuloylmethane, Tetrahydro Curcumin

>  <Target> (816)
P450 (e.g. CYP17)

>  <CAS> (816)
36062-04-1

>  <URL> (816)
https://www.selleckchem.com/products/tetrahydrocurcumin.html

$$$$
S3934 Acetyl Resveratrol.cdx
csChFnd80/12162516152D

 26 27  0  0  0  0  0  0  0  0999 V2000
    9.6999    5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7209    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8708    6.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    6.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8386    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1411    5.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2749    5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1344    4.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8386    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3536    6.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    6.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0457    1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5685    5.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    7.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    5.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2555    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0457    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7798    6.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5685    4.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    8.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    6.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    7.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    8.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    7.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    6.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (817)
860

>  <Formula> (817)
C20H18O6

>  <MolWeight> (817)
354.35332

>  <Cat> (817)
S3934

>  <Name> (817)
Acetyl Resveratrol

>  <Synonyms> (817)
N/A

>  <Target> (817)
Others

>  <Form> (817)
free base

>  <CAS> (817)
42206-94-0

>  <URL> (817)
https://www.selleckchem.com/products/acetyl-resveratrol.html

$$$$
S3937 Pterostilbene.cdx
csChFnd80/12162516152D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.0557    4.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    4.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4742    4.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4742    6.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6819    7.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8826    6.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8826    4.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6870    4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    4.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1104    7.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061    4.8889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685    0.7108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  6 15  1  0  0  0  0
 16 17  1  0  0  0  0
 13 16  1  0  0  0  0
 18 19  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <Mol_ID> (818)
861

>  <Formula> (818)
C16H16O3

>  <MolWeight> (818)
256.29644

>  <Cat> (818)
S3937

>  <Name> (818)
Pterostilbene

>  <Synonyms> (818)
N/A

>  <Target> (818)
Others

>  <Form> (818)
free base

>  <CAS> (818)
537-42-8

>  <URL> (818)
https://www.selleckchem.com/products/pterostilbene.html

$$$$
S4998 2-Aminobenzenesulfonamide.cdx
csChFnd80/12162516152D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4306    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    2.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    2.8006    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506    0.0123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413    4.0162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3413    1.5913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555    3.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123    0.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
>  <Mol_ID> (819)
862

>  <Formula> (819)
C6H8N2O2S

>  <MolWeight> (819)
172.20492

>  <Cat> (819)
S4998

>  <Name> (819)
2-Aminobenzenesulfonamide

>  <Synonyms> (819)
Orthanilamide, O-Aminobenzenesulfonamide, O-Sulfanilamide, Benzenesulfonamide

>  <Target> (819)
Carbonic Anhydrase

>  <CAS> (819)
3306-62-5

>  <URL> (819)
https://www.selleckchem.com/products/2-aminobenzenesulfonamide.html

$$$$
S5373 Pseudolaric Acid B.cdx
csChFnd80/12162516152D

 32 34  0  0  0  0  0  0  0  0999 V2000
    7.1943    7.1047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1943    8.5047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3730    6.4101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2523    6.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1943    5.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3730    9.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4519    8.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8680    9.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6045    7.0731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8047    7.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102    6.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9944    4.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6045    8.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3730   10.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523    9.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4625    6.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0939    6.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890    7.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890    5.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9944    3.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9729    4.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155    7.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    8.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157    5.9153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4045    2.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3096    1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0204    2.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7678    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7412    1.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3890    5.0733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  3 32  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
  9 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  2  0  0  0  0
 15 18  2  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (820)
863

>  <Formula> (820)
C23H28O8

>  <MolWeight> (820)
432.46362

>  <Cat> (820)
S5373

>  <Name> (820)
Pseudolaric Acid B

>  <Synonyms> (820)
N/A

>  <Target> (820)
Fungal

>  <CAS> (820)
82508-31-4

>  <URL> (820)
https://www.selleckchem.com/products/pseudolaric-acid-b.html

$$$$
S5466 Saikosaponin A.cdx
csChFnd80/12162516152D

 60 67  0  0  0  0  0  0  0  0999 V2000
   10.9171    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6688    2.7833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4484    2.0764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2327    2.7759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2269    4.1853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4470    4.8922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6735    4.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409    0.6698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    6.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075    2.0689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3237    4.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2911    5.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 49  1  1  0  0  0
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M  END
>  <Mol_ID> (821)
864

>  <Formula> (821)
C42H68O13

>  <MolWeight> (821)
780.98152

>  <Cat> (821)
S5466

>  <Name> (821)
Saikosaponin A

>  <Synonyms> (821)
N/A

>  <Target> (821)
Immunology & Inflammation related

>  <Form> (821)
free base

>  <CAS> (821)
20736-09-8

>  <URL> (821)
https://www.selleckchem.com/products/saikosaponin-a.html

$$$$
S5394 Tizoxanide.cdx
csChFnd80/12162516152D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4928    4.2571    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
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  3  4  2  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (822)
865

>  <Formula> (822)
C10H7N3O4S

>  <MolWeight> (822)
265.24528

>  <Cat> (822)
S5394

>  <Name> (822)
Tizoxanide

>  <Synonyms> (822)
Desacetyl-nitazoxanide

>  <Target> (822)
HCV Protease

>  <Form> (822)
free base

>  <CAS> (822)
173903-47-4

>  <URL> (822)
http://selleckchem.com/products/tizoxanide.html

$$$$
S9384 Sophocarpine Monohydrate.cdx
csChFnd80/12162516152D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4329    2.0759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6508    2.7692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2146    2.7692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4329    0.6931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    4.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6508    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (823)
866

>  <Formula> (823)
C15H24N2O2

>  <MolWeight> (823)
264.36326

>  <Cat> (823)
S9384

>  <Name> (823)
Sophocarpine Monohydrate

>  <Target> (823)
Immunology & Inflammation related

>  <Form> (823)
free base

>  <CAS> (823)
145572-44-7

>  <URL> (823)
https://www.selleckchem.com/products/sophocarpine-monohydrate.html

$$$$
S9408 Beta-Elemonic.cdx
csChFnd80/12162516152D

 35 38  0  0  0  0  0  0  0  0999 V2000
    7.3321    4.3025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0950    3.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321    5.7025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6354    3.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321    2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9122    4.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0950    2.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6354    6.1612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.7147    7.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7046    6.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0260    6.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3665    4.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0354    6.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 22  1  0  0  0  0
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 29 31  2  0  0  0  0
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  8 35  1  1  0  0  0
M  END
>  <Mol_ID> (824)
867

>  <Formula> (824)
C30H46O3

>  <MolWeight> (824)
454.68444

>  <Cat> (824)
S9408

>  <Name> (824)
Beta-Elemonic acid

>  <Synonyms> (824)
3-Oxotirucallenoic Acid

>  <Target> (824)
Immunology & Inflammation related

>  <Form> (824)
free base

>  <CAS> (824)
28282-25-9

>  <URL> (824)
https://www.selleckchem.com/products/beta-elemonic.html

$$$$
S9411 Liensinine.cdx
csChFnd80/12162516152D

 45 50  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    8.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    5.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    6.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    9.7968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2646    9.8214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4738   10.5196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4738   11.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745   12.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0549   11.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406   12.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417   11.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8629    9.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6990    9.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9001    6.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9113    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 12 17  2  0  0  0  0
  9 18  1  0  0  0  0
 19 20  1  0  0  0  0
 14 19  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
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 21 22  1  0  0  0  0
  8 21  1  6  0  0  0
  7 15  1  0  0  0  0
  2  7  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
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 37 38  2  0  0  0  0
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 30 39  1  0  0  0  0
 34 39  2  0  0  0  0
 31 40  1  0  0  0  0
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 37 41  1  0  0  0  0
 43 44  1  0  0  0  0
 36 43  1  0  0  0  0
 30 29  1  6  0  0  0
  4 29  1  0  0  0  0
  1 45  1  0  0  0  0
M  END
>  <Mol_ID> (825)
868

>  <Formula> (825)
C37H42N2O6

>  <MolWeight> (825)
610.73918

>  <Cat> (825)
S9411

>  <Name> (825)
Liensinine

>  <Target> (825)
Immunology & Inflammation related

>  <Form> (825)
free base

>  <CAS> (825)
2586-96-1

>  <URL> (825)
https://www.selleckchem.com/products/liensinine.html

$$$$
S9413 Yangonin.cdx
csChFnd80/12162516152D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.4874    2.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    4.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7108    2.0911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7111    4.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    2.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7111    6.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1250    2.0848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9233    6.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7  8  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (826)
869

>  <Formula> (826)
C15H14O4

>  <MolWeight> (826)
258.26926

>  <Cat> (826)
S9413

>  <Name> (826)
Yangonin

>  <Synonyms> (826)
Y100550

>  <Target> (826)
Cannabinoid Receptor,Fungal

>  <Form> (826)
free base

>  <CAS> (826)
500-62-9

>  <URL> (826)
https://www.selleckchem.com/products/yangonin.html

$$$$
S9424 Liensinine diperchlorate.cdx
csChFnd80/12162516152D

 55 58  0  0  0  0  0  0  0  0999 V2000
    3.6314   10.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    9.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418    8.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    9.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587   10.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418   11.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2692    8.3974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4797    9.1008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4797   10.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2692   11.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2692    7.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    8.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210   11.1985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104   10.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    6.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4797    6.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4797    4.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6901    4.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9069    4.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9069    6.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6901    7.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    6.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    4.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    4.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    4.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    6.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418    4.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1175    4.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418    2.8013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6314    2.0978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6901    8.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    2.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2692    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4797    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4797    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2692    2.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6901    2.8013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9007    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6901    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9007    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0650    7.8148    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.0650    6.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0650    9.2153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6645    7.8148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4656    7.8148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2671    2.9005    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 26 15  1  0  0  0  0
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 30 28  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
  8 36  1  0  0  0  0
 31 37  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 35  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 44  1  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  2  0  0  0  0
 46 49  2  0  0  0  0
 46 50  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
 51 52  2  0  0  0  0
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 51 54  2  0  0  0  0
 51 55  1  0  0  0  0
M  END
>  <Mol_ID> (827)
870

>  <Formula> (827)
C37H44Cl2N2O14

>  <MolWeight> (827)
811.65626

>  <Cat> (827)
S9424

>  <Name> (827)
Liensinine diperchlorate

>  <Target> (827)
Autophagy,Mitophagy

>  <Form> (827)
free base

>  <CAS> (827)
5088-90-4

>  <URL> (827)
https://www.selleckchem.com/products/liensinine-diperchlorate.html

$$$$
S9428 Brazilin.cdx
csChFnd80/12162516152D

 22 25  0  0  0  0  0  0  0  0999 V2000
    4.9739    2.5449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6386    2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7896    1.4071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5493    3.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9733    0.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1876    1.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4964    0.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9303    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (828)
871

>  <Formula> (828)
C16H14O5

>  <MolWeight> (828)
286.27936

>  <Cat> (828)
S9428

>  <Name> (828)
Brazilin

>  <Synonyms> (828)
Natural Red 24

>  <Target> (828)
Beta Amyloid

>  <Form> (828)
free base

>  <CAS> (828)
474-07-7

>  <URL> (828)
https://www.selleckchem.com/products/brazilin.html

$$$$
S9431 Dehydrocorydalin.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (829)
872

>  <Formula> (829)
C22H24NO4+

>  <MolWeight> (829)
366.43026

>  <Cat> (829)
S9431

>  <Name> (829)
Dehydrocorydalin

>  <Target> (829)
Immunology & Inflammation related

>  <Form> (829)
free base

>  <CAS> (829)
30045-16-0

>  <URL> (829)
https://www.selleckchem.com/products/dehydrocorydalin.html

$$$$

csChFnd80/12162516152D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (830)
873

>  <Formula> (830)
C26H37N5O2

>  <MolWeight> (830)
451.60428

>  <Cat> (830)
S5842

>  <Name> (830)
Cabergoline

>  <Synonyms> (830)
FCE-21336

>  <Target> (830)
Dopamine Receptor

>  <Form> (830)
Free Base

>  <CAS> (830)
81409-90-7

>  <URL> (830)
http://www.selleckchem.com/products/cabergoline.html

$$$$

csChFnd80/12162516152D

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M  END
>  <Mol_ID> (831)
874

>  <Formula> (831)
C22H26N4O3

>  <MolWeight> (831)
394.46684

>  <Cat> (831)
S5916

>  <Name> (831)
GSK 5959

>  <Synonyms> (831)
N/A

>  <Target> (831)
Epigenetic Reader Domain

>  <Form> (831)
Free Base

>  <CAS> (831)
901245-65-6

>  <URL> (831)
http://www.selleckchem.com/products/gsk-5959.html

$$$$

csChFnd80/12162516152D

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 13 14  2  0  0  0  0
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M  END
>  <Mol_ID> (832)
875

>  <Formula> (832)
C24H24N2O3

>  <MolWeight> (832)
388.45896

>  <Cat> (832)
S5920

>  <Name> (832)
CA-5f

>  <Synonyms> (832)
N/A

>  <Target> (832)
Autophagy

>  <Form> (832)
Free Base

>  <CAS> (832)
1370032-19-1

>  <URL> (832)
http://www.selleckchem.com/products/ca-5f.html

$$$$

csChFnd80/12162516152D

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M  END
>  <Mol_ID> (833)
876

>  <Formula> (833)
C25H21F3N6O3S

>  <MolWeight> (833)
542.5328496

>  <Cat> (833)
S7965

>  <Name> (833)
PLX8394

>  <Synonyms> (833)
N/A

>  <Target> (833)
Raf

>  <Form> (833)
Free Base

>  <CAS> (833)
1393466-87-9

>  <URL> (833)
http://www.selleckchem.com/products/plx8394.html

$$$$

csChFnd80/12162516152D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (834)
877

>  <Formula> (834)
C23H14ClF3N6O

>  <MolWeight> (834)
482.8450696

>  <Cat> (834)
S8560

>  <Name> (834)
Seletalisib (UCB-5857)

>  <Synonyms> (834)
N/A

>  <Target> (834)
PI3K

>  <Form> (834)
Free Base

>  <CAS> (834)
1362850-20-1

>  <URL> (834)
http://www.selleckchem.com/products/seletalisib-ucb-5857.html

$$$$

csChFnd80/12162516152D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (835)
878

>  <Formula> (835)
C24H18ClN3O3

>  <MolWeight> (835)
431.87102

>  <Cat> (835)
S8654

>  <Name> (835)
ex229 (compound 991)

>  <Synonyms> (835)
N/A

>  <Target> (835)
AMPK

>  <Form> (835)
Free Base

>  <CAS> (835)
1219739-36-2

>  <URL> (835)
http://www.selleckchem.com/products/ex229-compound-991.html

$$$$

csChFnd80/12162516152D

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M  END
>  <Mol_ID> (836)
879

>  <Formula> (836)
C17H20F3N7O2

>  <MolWeight> (836)
411.3816096

>  <Cat> (836)
S8738

>  <Name> (836)
Bimiralisib (PQR309)

>  <Synonyms> (836)
N/A

>  <Target> (836)
mTOR,PI3K

>  <Form> (836)
Free Base

>  <CAS> (836)
1225037-39-7

>  <URL> (836)
http://www.selleckchem.com/products/pqr309-bimiralisib.html

$$$$

csChFnd80/12162516152D

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M  END
>  <Mol_ID> (837)
880

>  <Formula> (837)
C30H30O12

>  <MolWeight> (837)
582.552

>  <Cat> (837)
S8744

>  <Name> (837)
PHY34

>  <Synonyms> (837)
N/A

>  <Target> (837)
Autophagy

>  <Form> (837)
Free Base

>  <CAS> (837)
2130033-55-3

>  <URL> (837)
http://www.selleckchem.com/products/phy34.html

$$$$

csChFnd80/12162516152D

 36 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (838)
881

>  <Formula> (838)
C25H25F3N4O4

>  <MolWeight> (838)
502.4856096

>  <Cat> (838)
S8745

>  <Name> (838)
Naporafenib (LXH254)

>  <Synonyms> (838)
N/A

>  <Target> (838)
Raf

>  <Form> (838)
Free Base

>  <CAS> (838)
1800398-38-2

>  <URL> (838)
http://www.selleckchem.com/products/lxh254.html

$$$$

csChFnd80/12162516152D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (839)
882

>  <Formula> (839)
C21H25F3N6O2

>  <MolWeight> (839)
450.4574096

>  <Cat> (839)
S8752

>  <Name> (839)
leniolisib (CDZ 173)

>  <Synonyms> (839)
N/A

>  <Target> (839)
PI3K

>  <Form> (839)
Free Base

>  <CAS> (839)
1354690-24-6

>  <URL> (839)
http://www.selleckchem.com/products/leniolisib-cdz-173.html

$$$$

csChFnd80/12162516152D

 36 41  0  0  0  0  0  0  0  0999 V2000
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 26  7  1  0  0  0  0
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M  END
>  <Mol_ID> (840)
883

>  <Formula> (840)
C26H23FN8O

>  <MolWeight> (840)
482.5122232

>  <Cat> (840)
S8764

>  <Name> (840)
IITZ-01

>  <Synonyms> (840)
N/A

>  <Target> (840)
Autophagy

>  <Form> (840)
Free Base

>  <CAS> (840)
1807988-47-1

>  <URL> (840)
http://www.selleckchem.com/products/iitz-01.html

$$$$
S9031 Gambogenic acid.cdx
csChFnd80/12162516152D

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M  END
>  <Mol_ID> (841)
884

>  <Formula> (841)
C38H46O8

>  <MolWeight> (841)
630.76704

>  <Cat> (841)
S9031

>  <Name> (841)
Gambogenic acid

>  <Target> (841)
EZH1/2,FGFR

>  <Form> (841)
free base

>  <CAS> (841)
173932-75-7

>  <URL> (841)
https://www.selleckchem.com/products/gambogenic-acid.html

$$$$
S9043 6-Shogaol.cdx
csChFnd80/12162516152D

 20 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (842)
885

>  <Formula> (842)
C17H24O3

>  <MolWeight> (842)
276.37066

>  <Cat> (842)
S9043

>  <Name> (842)
6-Shogaol

>  <Synonyms> (842)
FS42771

>  <Target> (842)
Immunology & Inflammation related

>  <Form> (842)
free base

>  <CAS> (842)
555-66-8

>  <URL> (842)
https://www.selleckchem.com/products/6-shogaol.html

$$$$
S9068 Trillin.cdx
csChFnd80/12162516152D

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   17.4621   12.6248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0852   12.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1775   11.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3698   13.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  1  1  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3 31  1  1  0  0  0
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  4  5  1  0  0  0  0
  4 35  1  6  0  0  0
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  5  6  1  0  0  0  0
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 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
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 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
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 26 30  1  1  0  0  0
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 15 41  1  1  0  0  0
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 44 45  1  0  0  0  0
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 43 46  1  6  0  0  0
M  END
>  <Mol_ID> (843)
886

>  <Formula> (843)
C33H52O8

>  <MolWeight> (843)
576.76118

>  <Cat> (843)
S9068

>  <Name> (843)
Trillin

>  <Synonyms> (843)
Disogluside, Diosgenin glucoside

>  <Target> (843)
Immunology & Inflammation related

>  <Form> (843)
free base

>  <CAS> (843)
14144-06-0

>  <URL> (843)
https://www.selleckchem.com/products/trillin.html

$$$$
S9076 Typhaneoside.cdx
csChFnd80/12162516152D

 55 60  0  0  0  0  0  0  0  0999 V2000
   11.9842    5.3996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4248    9.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0621    6.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 41 42  1  0  0  0  0
  8  9  1  0  0  0  0
 14 43  1  6  0  0  0
 21 22  2  0  0  0  0
 16 44  1  6  0  0  0
  9 10  1  0  0  0  0
 15 45  1  1  0  0  0
  7 42  1  1  0  0  0
 22 23  1  0  0  0  0
 10 46  1  1  0  0  0
 10 11  1  0  0  0  0
  9 47  1  6  0  0  0
 23 24  2  0  0  0  0
  8 48  1  6  0  0  0
 43  1  1  0  0  0  0
 24 19  1  0  0  0  0
  6 49  1  1  0  0  0
 11 12  1  0  0  0  0
  5 50  1  1  0  0  0
 13 14  1  0  0  0  0
  4 51  1  6  0  0  0
  5  6  1  0  0  0  0
  1 52  1  1  0  0  0
  7  8  1  0  0  0  0
  3 53  1  1  0  0  0
 30 28  1  0  0  0  0
 11 54  1  6  0  0  0
 29 25  1  0  0  0  0
 36 55  1  0  0  0  0
M  END
>  <Mol_ID> (844)
887

>  <Formula> (844)
C34H42O20

>  <MolWeight> (844)
770.68528

>  <Cat> (844)
S9076

>  <Name> (844)
Typhaneoside

>  <Synonyms> (844)
Isorhamnetin 3-O-2G-rhamnosylrutinoside; Isorhamnetin-3-O-(2'', 6''-di-O-a-L-rhamnopyranosyl)-b-D-glucopyranoside

>  <Target> (844)
Others

>  <CAS> (844)
104472-68-6

>  <URL> (844)
https://www.selleckchem.com/products/typhaneoside.html

$$$$
S9080 Anhydroicaritin.cdx
csChFnd80/12162516152D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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 10  5  1  0  0  0  0
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  8 13  1  0  0  0  0
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 14 15  2  0  0  0  0
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M  END
>  <Mol_ID> (845)
888

>  <Formula> (845)
C21H20O6

>  <MolWeight> (845)
368.3799

>  <Cat> (845)
S9080

>  <Name> (845)
Anhydroicaritin

>  <Synonyms> (845)
Cycloicaritin

>  <Target> (845)
Others

>  <Form> (845)
free base

>  <CAS> (845)
118525-40-9

>  <URL> (845)
https://www.selleckchem.com/products/anhydroicaritin.html

$$$$
S9084 Rhoifolin.cdx
csChFnd80/12162516152D

 41 45  0  0  0  0  0  0  0  0999 V2000
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   18.1865    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  8 14  1  0  0  0  0
  8 11  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 17 14  1  1  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 27 23  1  1  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  6  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  6  0  0  0
 32 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  6  0  0  0
 37 40  1  6  0  0  0
 37 38  1  0  0  0  0
 38 41  1  1  0  0  0
M  END
>  <Mol_ID> (846)
889

>  <Formula> (846)
C27H30O14

>  <MolWeight> (846)
578.5187

>  <Cat> (846)
S9084

>  <Name> (846)
Rhoifolin

>  <Synonyms> (846)
Rhoifoloside, Apigenin 7-O-neohesperidoside, Apigenin-7-O-rhamnoglucoside

>  <Target> (846)
Anti-infection,Immunology & Inflammation related

>  <Form> (846)
free base

>  <CAS> (846)
17306-46-6

>  <URL> (846)
https://www.selleckchem.com/products/rhoifolin.html

$$$$
S9086 Dihydrocapsaicin.cdx
csChFnd80/12162516152D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.6423    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    3.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    4.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0661    2.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2796    1.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    4.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2796    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7041    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1289    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5537    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7661    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9786    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7661    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (847)
890

>  <Formula> (847)
C18H29NO3

>  <MolWeight> (847)
307.42776

>  <Cat> (847)
S9086

>  <Name> (847)
Dihydrocapsaicin

>  <Synonyms> (847)
6,7-Dihydrocapsaicin, 8-Methyl-N-vanillylnonanamide, CCRIS1589

>  <Target> (847)
TRP Channel

>  <Form> (847)
free base

>  <CAS> (847)
19408-84-5

>  <URL> (847)
https://www.selleckchem.com/products/dihydrocapsaicin.html

$$$$
S9102 Magnolin.cdx
csChFnd80/12162516152D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.4497    4.3088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1257    4.7469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2801    5.4352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2953    3.6205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6801    5.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    6.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1136    2.4816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4711    5.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8953    3.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497    2.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1257    6.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7751    4.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7756    6.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3813    4.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3788    6.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1965    2.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904    2.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863    3.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1941    4.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7908    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8801    5.4261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4792    3.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6953    3.6296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5754    6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7851    9.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8702    3.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7899    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7823    3.8708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7931    5.1849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
 10  1  1  0  0  0  0
  1 31  1  6  0  0  0
  4  2  1  0  0  0  0
 11  2  1  0  0  0  0
  2 32  1  6  0  0  0
  3  5  1  6  0  0  0
  6  3  1  0  0  0  0
  4  9  1  6  0  0  0
  4  7  1  0  0  0  0
 14  5  2  0  0  0  0
 15  5  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
 21  8  1  0  0  0  0
 12  8  2  0  0  0  0
 16  9  2  0  0  0  0
 19  9  1  0  0  0  0
 12 14  1  0  0  0  0
 23 12  1  0  0  0  0
 13 15  2  0  0  0  0
 22 13  1  0  0  0  0
 17 16  1  0  0  0  0
 24 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 25 18  1  0  0  0  0
 20 19  2  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (848)
891

>  <Formula> (848)
C23H28O7

>  <MolWeight> (848)
416.46422

>  <Cat> (848)
S9102

>  <Name> (848)
Magnolin

>  <Target> (848)
ERK

>  <CAS> (848)
31008-18-1

>  <URL> (848)
https://www.selleckchem.com/products/magnolin.html

$$$$
S9111 Isorhamnetin.cdx
csChFnd80/12162516152D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6120    6.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287    4.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8160    6.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913    6.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    4.1707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0367    6.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7992    8.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873    6.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745    8.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0534    4.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    4.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2407    6.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2908    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4781    4.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5115    2.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6988    4.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7155    2.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282    0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9362    2.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (849)
892

>  <Formula> (849)
C16H12O7

>  <MolWeight> (849)
316.26228

>  <Cat> (849)
S9111

>  <Name> (849)
Isorhamnetin

>  <Synonyms> (849)
3-methylquercetin, 3'-Methoxyquercetin, Isorhamnetol

>  <Target> (849)
Tyrosinase

>  <Form> (849)
free base

>  <CAS> (849)
480-19-3

>  <URL> (849)
https://www.selleckchem.com/products/isorhamnetin.html

$$$$
S9114 Polyphyllin I.cdx
csChFnd80/12162516152D

 65 73  0  0  0  0  0  0  0  0999 V2000
   12.1362   10.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1362    9.2065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3470    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5648    9.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5648   10.6052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3470   11.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7686    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9865    9.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9865   10.6052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7686   11.3011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2041   11.3011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2041   12.7067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9865   13.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7686   12.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4081   13.4026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6189   12.7067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6189   11.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4081   14.8013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8366   13.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5648   12.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2041   14.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183    8.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1905    5.5949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.1905    8.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7689    8.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1905    4.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6192    5.5949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7689    5.5949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510    7.6963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4081   12.0039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7686    9.9024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2041    9.9024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9865   12.0039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6192    4.1961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4014    3.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4014    2.0946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6192    1.3987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8300    2.0946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8300    3.5002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6192    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0408    4.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0408    1.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1905    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510    4.8989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2776    5.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0341    3.2150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4049    3.5072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3381    1.9971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001    2.5122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812    4.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2041   15.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6189   14.1054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1889   14.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1789   15.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8165   16.7812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.4642   17.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4743   16.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8065   17.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 10  5  1  0  0  0  0
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 13 14  1  0  0  0  0
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 16 15  1  0  0  0  0
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  5 21  1  1  0  0  0
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 29 24  1  0  0  0  0
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 26 31  1  1  0  0  0
 27 32  1  6  0  0  0
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 30 34  1  0  0  0  0
 15 35  1  6  0  0  0
 15 18  1  0  0  0  0
 10 36  1  6  0  0  0
 11 37  1  6  0  0  0
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 39 40  1  0  0  0  0
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 39 32  1  1  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
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 56 57  1  0  0  0  0
 49 33  1  1  0  0  0
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 18 58  1  6  0  0  0
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 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
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 63 64  1  0  0  0  0
 20 64  1  1  0  0  0
 62 65  1  1  0  0  0
M  END
>  <Mol_ID> (850)
893

>  <Formula> (850)
C44H70O16

>  <MolWeight> (850)
855.017

>  <Cat> (850)
S9114

>  <Name> (850)
Polyphyllin I

>  <Target> (850)
JNK

>  <Form> (850)
free base

>  <CAS> (850)
50773-41-6

>  <URL> (850)
https://www.selleckchem.com/products/polyphyllin-i.html

$$$$
S9115 Wogonoside.cdx
csChFnd80/12162516152D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
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 13  1  1  0  0  0  0
  2  5  1  0  0  0  0
  9  2  1  0  0  0  0
  2 18  1  1  0  0  0
  7  3  1  0  0  0  0
 15  3  1  0  0  0  0
  4 16  1  1  0  0  0
  5  4  1  0  0  0  0
  8  4  1  0  0  0  0
 10  6  1  0  0  0  0
 19  7  2  0  0  0  0
  7 12  1  0  0  0  0
 11  8  1  0  0  0  0
  8 22  1  6  0  0  0
  9 23  1  6  0  0  0
  9 11  1  0  0  0  0
 12 10  2  0  0  0  0
 20 10  1  0  0  0  0
 11 24  1  1  0  0  0
 14 13  2  0  0  0  0
 26 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
 25 15  1  0  0  0  0
 17 15  2  0  0  0  0
 21 18  2  0  0  0  0
 27 18  1  0  0  0  0
 28 20  1  0  0  0  0
 29 20  2  0  0  0  0
 30 26  1  0  0  0  0
 32 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 31  2  0  0  0  0
 33 32  1  0  0  0  0
M  END
>  <Mol_ID> (851)
894

>  <Formula> (851)
C22H20O11

>  <MolWeight> (851)
460.3876

>  <Cat> (851)
S9115

>  <Name> (851)
Wogonoside

>  <Synonyms> (851)
Oroxindin, Wogonin 7-O-glucuronide, Glychionide B

>  <Target> (851)
Immunology & Inflammation related

>  <Form> (851)
free base

>  <CAS> (851)
51059-44-0

>  <URL> (851)
https://www.selleckchem.com/products/wogonoside.html

$$$$
S9118 Beta-Asarone.cdx
csChFnd80/12162516152D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (852)
895

>  <Formula> (852)
C12H16O3

>  <MolWeight> (852)
208.25364

>  <Cat> (852)
S9118

>  <Name> (852)
Beta-Asarone

>  <Target> (852)
Others

>  <Form> (852)
free base

>  <CAS> (852)
5273-86-9

>  <URL> (852)
https://www.selleckchem.com/products/beta-asarone.html

$$$$
S9120 Scutellarein.cdx
csChFnd80/12162516152D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6532    2.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    4.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8710    2.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4462    2.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0780    2.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284    2.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673    4.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8389    6.2720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    4.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    6.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2958    2.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    2.0351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3065    0.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5028    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7313    0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9490    0.0185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  8 14  1  0  0  0  0
  8 11  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (853)
896

>  <Formula> (853)
C15H10O6

>  <MolWeight> (853)
286.2363

>  <Cat> (853)
S9120

>  <Name> (853)
Scutellarein

>  <Synonyms> (853)
6-Hydroxyapigenin

>  <Target> (853)
Antiviral,Immunology & Inflammation related

>  <CAS> (853)
529-53-3

>  <URL> (853)
https://www.selleckchem.com/products/scutellarein.html

$$$$
S9126 Schizandrol B.cdx
csChFnd80/12162516152D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.0896    6.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896    5.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0828    7.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    6.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7105    4.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7186    8.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4939    7.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471    8.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7233    2.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4916    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    3.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3604    9.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4838    6.3881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1348    8.7660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  6  0  0  0
 14 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  6  0  0  0
 17 24  1  1  0  0  0
 18 25  1  0  0  0  0
 19 21  1  0  0  0  0
 22 26  1  0  0  0  0
 14 27  1  1  0  0  0
  4 28  1  0  0  0  0
 28 29  1  0  0  0  0
  6 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (854)
897

>  <Formula> (854)
C23H28O7

>  <MolWeight> (854)
416.46422

>  <Cat> (854)
S9126

>  <Name> (854)
Schizandrol B

>  <Synonyms> (854)
Gomisin A, Besigomsin, Wuweizi alcohol B, Gamma-Schisandrin

>  <Target> (854)
Others

>  <Form> (854)
free base

>  <CAS> (854)
58546-54-6

>  <URL> (854)
https://www.selleckchem.com/products/schizandrol-b.html

$$$$
S9141 Berbamine.cdx
csChFnd80/12162516152D

 45 51  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    5.8617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654    6.2263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.6222    9.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868   10.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    9.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768   12.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667   11.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333    4.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5608    5.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441    4.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9676    3.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289    2.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9667    1.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2134    1.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838    3.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194    1.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4867    1.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6709    1.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8120    1.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8116    3.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6855    3.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5028    3.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9441    3.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9436    5.3435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3255    5.7704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5784    7.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5820    8.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2121    7.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8633    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1914    8.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7893    8.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4561    7.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4681    6.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3154    4.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0661    6.8139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8347    9.9220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7893    9.8058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0017   10.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8347   11.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
  9 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 35 39  2  0  0  0  0
 31 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41  7  1  0  0  0  0
  8 42  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
>  <Mol_ID> (855)
898

>  <Formula> (855)
C37H40N2O6

>  <MolWeight> (855)
608.7233

>  <Cat> (855)
S9141

>  <Name> (855)
Berbamine

>  <Synonyms> (855)
BA, BBM

>  <Target> (855)
Apoptosis related,Bcr-Abl,CaMK,NF-¦ÊB

>  <Form> (855)
free base

>  <CAS> (855)
478-61-5

>  <URL> (855)
https://www.selleckchem.com/products/berbamine.html

$$$$
S9148 Peiminine.cdx
csChFnd80/12162516152D

 39 44  0  0  0  0  0  0  0  0999 V2000
    4.7457    4.1892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9116    3.4804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5798    3.4804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7691    5.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9545    4.1425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9116    2.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798    2.1036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3727    4.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9545    5.4372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1791    3.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7457    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3727    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    3.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1615    6.2281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3861    4.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7457    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    2.1036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3861    5.5368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1615    7.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5988    6.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3684    8.3904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5988    7.7047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1572    6.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5127    4.8748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3684    9.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8058    8.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5754   10.5581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8058    9.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5798    4.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7457    2.7892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9545    2.7425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3861    6.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5988    9.1047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
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M  END
>  <Mol_ID> (856)
899

>  <Formula> (856)
C27H43NO3

>  <MolWeight> (856)
429.63522

>  <Cat> (856)
S9148

>  <Name> (856)
Peiminine

>  <Synonyms> (856)
Verticinone, Zhebeinone, Raddeanine

>  <Target> (856)
Immunology & Inflammation related

>  <Form> (856)
free base

>  <CAS> (856)
18059-10-4

>  <URL> (856)
https://www.selleckchem.com/products/peiminine.html

$$$$
S9150 Daurisoline.cdx
csChFnd80/12162516152D

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   15.7617    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (857)
900

>  <Formula> (857)
C37H42N2O6

>  <MolWeight> (857)
610.73918

>  <Cat> (857)
S9150

>  <Name> (857)
Daurisoline

>  <Target> (857)
Autophagy

>  <Form> (857)
free base

>  <CAS> (857)
70553-76-3

>  <URL> (857)
https://www.selleckchem.com/products/daurisoline.html

$$$$
S9160 Ziyu-glycoside I.cdx
csChFnd80/12162516152D

 57 63  0  0  0  0  0  0  0  0999 V2000
    6.0642    6.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    4.8964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2729    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4885    4.8964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4885    6.2962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2729    6.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6972    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9127    4.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9127    6.2962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6972    6.9997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1214    6.9997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1214    8.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9127    9.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6972    8.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3302    6.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5458    6.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5458    8.3997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3302    9.0962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8485    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4885    7.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9127    7.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7545    7.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1214    5.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7545    9.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7545   10.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5458   11.1995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3302   10.4961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6972    5.5997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5458   12.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3302    7.6962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9370   10.4961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9701    8.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7545    6.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9763    2.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1789    7.6962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1789    6.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3943    5.5997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6031    6.2962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6031    7.6962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3943    8.3997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8187    8.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3943    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3943    9.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8187    5.5997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6031    3.5033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    3.5033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
  2 19  1  1  0  0  0
  5 20  1  1  0  0  0
  9 21  1  1  0  0  0
 17 22  1  1  0  0  0
 11 23  1  6  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 18  1  0  0  0  0
 10 28  1  6  0  0  0
 26 29  1  6  0  0  0
 18 30  1  1  0  0  0
 27 31  1  1  0  0  0
 27 32  1  6  0  0  0
  4 33  1  6  0  0  0
 22 34  1  0  0  0  0
 22 35  2  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 38  1  0  0  0  0
 38 34  1  1  0  0  0
 42 44  1  1  0  0  0
 40 45  1  1  0  0  0
 43 46  1  6  0  0  0
 41 47  1  6  0  0  0
 45 48  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 49  1  0  0  0  0
 49 19  1  1  0  0  0
 53 55  1  1  0  0  0
 52 56  1  1  0  0  0
 54 57  1  6  0  0  0
M  END
>  <Mol_ID> (858)
901

>  <Formula> (858)
C41H66O13

>  <MolWeight> (858)
766.95494

>  <Cat> (858)
S9160

>  <Name> (858)
Ziyu-glycoside I

>  <Target> (858)
Others

>  <Form> (858)
free base

>  <CAS> (858)
35286-58-9

>  <URL> (858)
https://www.selleckchem.com/products/ziyu-glycoside-i.html

$$$$
S9172 Phellodendrine.cdx
csChFnd80/12162516152D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  8  1  1  0  0  0  0
 17  1  1  0  0  0  0
 19  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  2  1  0  0  0  0
  2 26  1  6  0  0  0
  9  3  2  0  0  0  0
  7  3  1  0  0  0  0
  4  6  2  0  0  0  0
 11  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  8  1  0  0  0  0
 13  6  1  0  0  0  0
  7 18  1  0  0  0  0
 12  7  2  0  0  0  0
 10  9  1  0  0  0  0
 20 10  1  0  0  0  0
 15 10  2  0  0  0  0
 11 14  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
 14 16  1  0  0  0  0
 21 14  1  0  0  0  0
 23 15  1  0  0  0  0
 22 16  1  0  0  0  0
 18 17  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
>  <Mol_ID> (859)
902

>  <Formula> (859)
C20H24NO4+

>  <MolWeight> (859)
342.40886

>  <Cat> (859)
S9172

>  <Name> (859)
Phellodendrine

>  <Target> (859)
Immunology & Inflammation related

>  <Form> (859)
free base

>  <CAS> (859)
6873-13-8

>  <URL> (859)
https://www.selleckchem.com/products/phellodendrine.html

$$$$
S9190 Oroxin B.cdx
csChFnd80/12162516152D

 42 46  0  0  0  0  0  0  0  0999 V2000
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  7 17  2  0  0  0  0
  3 18  1  0  0  0  0
  1 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  6  0  0  0
 24 27  1  6  0  0  0
 23 28  1  1  0  0  0
 25 29  1  1  0  0  0
  2 30  1  0  0  0  0
 26 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 36 38  1  6  0  0  0
 34 39  1  6  0  0  0
 37 40  1  1  0  0  0
 35 41  1  1  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Mol_ID> (860)
903

>  <Formula> (860)
C27H30O15

>  <MolWeight> (860)
594.5181

>  <Cat> (860)
S9190

>  <Name> (860)
Oroxin B

>  <Synonyms> (860)
Hypocretin-2

>  <Target> (860)
Akt,Apoptosis related,COX,PI3K,PTEN

>  <Form> (860)
free base

>  <CAS> (860)
114482-86-9

>  <URL> (860)
https://www.selleckchem.com/products/oroxin-b.html

$$$$
S9204 Oroxylin A.cdx
csChFnd80/12162516152D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8591    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8591    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    1.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351    1.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351    4.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2497    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2497    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    1.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    4.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6795    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    5.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8941    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6795    6.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8941    5.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 12  1  0  0  0  0
  9 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (861)
904

>  <Formula> (861)
C16H12O5

>  <MolWeight> (861)
284.26348

>  <Cat> (861)
S9204

>  <Name> (861)
Oroxylin A

>  <Synonyms> (861)
6-Methoxybaicalein

>  <Target> (861)
Immunology & Inflammation related

>  <Form> (861)
free base

>  <CAS> (861)
480-11-5

>  <URL> (861)
https://www.selleckchem.com/products/oroxylin-a.html

$$$$
S9221 Ferulaldehyde.cdx
csChFnd80/12162516152D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6349    4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    2.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    4.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466    4.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598    4.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    0.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2714    4.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699    6.3069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4805    4.2107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (862)
905

>  <Formula> (862)
C10H10O3

>  <MolWeight> (862)
178.1846

>  <Cat> (862)
S9221

>  <Name> (862)
Ferulaldehyde

>  <Synonyms> (862)
Coniferaldehyde, Ferulyl aldehyde

>  <Target> (862)
Heme Oxygenase

>  <Form> (862)
free base

>  <CAS> (862)
458-36-6

>  <URL> (862)
https://www.selleckchem.com/products/ferulaldehyde.html

$$$$
S9234 Schaftoside.cdx
csChFnd80/12162516152D

 40 44  0  0  0  0  0  0  0  0999 V2000
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 14 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 21 29  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 32 40  1  0  0  0  0
 21  8  1  6  0  0  0
 32 11  1  1  0  0  0
M  END
>  <Mol_ID> (863)
906

>  <Formula> (863)
C26H28O14

>  <MolWeight> (863)
564.49212

>  <Cat> (863)
S9234

>  <Name> (863)
Schaftoside

>  <Target> (863)
Lipase,MyD88,TLR

>  <CAS> (863)
51938-32-0

>  <URL> (863)
https://www.selleckchem.com/products/schaftoside.html

$$$$
S9240 Isofraxidin.cdx
csChFnd80/12162516152D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (864)
907

>  <Formula> (864)
C11H10O5

>  <MolWeight> (864)
222.1941

>  <Cat> (864)
S9240

>  <Name> (864)
Isofraxidin

>  <Synonyms> (864)
6,8-Dimethoxyumbelliferone

>  <Target> (864)
Immunology & Inflammation related

>  <Form> (864)
free base

>  <CAS> (864)
486-21-5

>  <URL> (864)
https://www.selleckchem.com/products/isofraxidin.html

$$$$
S9243 Protosappanin B.cdx
csChFnd80/12162516152D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.6273    0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    3.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    3.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0273    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273    4.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273    4.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3595    0.5848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273    7.2397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273    7.2397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7172    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  9  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  4 16  2  0  0  0  0
  5 13  2  0  0  0  0
 17 18  1  0  0  0  0
  7 17  1  6  0  0  0
 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
  7 21  1  1  0  0  0
 11 22  1  0  0  0  0
M  END
>  <Mol_ID> (865)
908

>  <Formula> (865)
C16H16O6

>  <MolWeight> (865)
304.29464

>  <Cat> (865)
S9243

>  <Name> (865)
Protosappanin B

>  <Synonyms> (865)
FT-0689654, Q-100961

>  <Target> (865)
Immunology & Inflammation related

>  <CAS> (865)
102036-29-3

>  <URL> (865)
https://www.selleckchem.com/products/protosappanin-b.html

$$$$
S9277 Alisol A.cdx
csChFnd80/12162516152D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.3046    5.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    3.3742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3046    4.0562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6433    3.3742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8637    4.0742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6866    5.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    1.9563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4229    1.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    6.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8637    5.5099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0841    1.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6686    3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    4.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024    1.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4403    4.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2250    7.1611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (866)
909

>  <Formula> (866)
C30H50O5

>  <MolWeight> (866)
490.715

>  <Cat> (866)
S9277

>  <Name> (866)
Alisol A

>  <Target> (866)
Others

>  <Form> (866)
free base

>  <CAS> (866)
19885-10-0

>  <URL> (866)
https://www.selleckchem.com/products/alisol-a.html

$$$$
S9280 Demethoxycurcumin.cdx
csChFnd80/12162516152D

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>  <Mol_ID> (867)
910

>  <Formula> (867)
C20H18O5

>  <MolWeight> (867)
338.35392

>  <Cat> (867)
S9280

>  <Name> (867)
Demethoxycurcumin

>  <Target> (867)
Immunology & Inflammation related

>  <Form> (867)
free base

>  <CAS> (867)
22608-11-3

>  <URL> (867)
https://www.selleckchem.com/products/demethoxycurcumin.html

$$$$
S9293 Isoliquiritin.cdx
csChFnd80/12162516152D

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>  <Mol_ID> (868)
911

>  <Formula> (868)
C21H22O9

>  <MolWeight> (868)
418.39398

>  <Cat> (868)
S9293

>  <Name> (868)
Isoliquiritin

>  <Synonyms> (868)
Neoisoliquritin

>  <Target> (868)
Immunology & Inflammation related

>  <CAS> (868)
5041-81-6

>  <URL> (868)
https://www.selleckchem.com/products/isoliquiritin.html

$$$$
S9309 Micheliolide.cdx
csChFnd80/12162516152D

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>  <Mol_ID> (869)
912

>  <Formula> (869)
C15H20O3

>  <MolWeight> (869)
248.3175

>  <Cat> (869)
S9309

>  <Name> (869)
Micheliolide

>  <Target> (869)
Immunology & Inflammation related

>  <Form> (869)
free base

>  <CAS> (869)
68370-47-8

>  <URL> (869)
https://www.selleckchem.com/products/micheliolide.html

$$$$
S9310 Isorhychophylline.cdx
csChFnd80/12162516152D

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  4 10  1  1  0  0  0
 24 25  1  0  0  0  0
  4  3  1  0  0  0  0
 25 26  1  0  0  0  0
 12 13  1  0  0  0  0
 22 27  1  0  0  0  0
 12  2  1  0  0  0  0
 27 28  1  0  0  0  0
  6  7  1  0  0  0  0
 24 29  2  0  0  0  0
M  END
>  <Mol_ID> (870)
913

>  <Formula> (870)
C22H28N2O4

>  <MolWeight> (870)
384.46872

>  <Cat> (870)
S9310

>  <Name> (870)
Isorhychophylline

>  <Synonyms> (870)
IsoRhy, 7-Isorhyncophylline

>  <Target> (870)
Autophagy

>  <Form> (870)
free base

>  <CAS> (870)
6859-01-4

>  <URL> (870)
https://www.selleckchem.com/products/isorhychophylline.html

$$$$
S9314 Atractylenolide II.cdx
csChFnd80/12162516152D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8437    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9815    2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2041    3.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    1.4202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2041    1.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    1.4202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4219    2.8255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6327    3.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3719    2.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    4.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6825    4.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    4.2009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  8  1  1  0  0  0  0
  2  3  1  0  0  0  0
 11  2  2  0  0  0  0
  2  5  1  0  0  0  0
 14  3  1  0  0  0  0
  5  4  1  0  0  0  0
  9  4  1  0  0  0  0
  4 19  1  6  0  0  0
  6  7  1  0  0  0  0
 13  6  1  0  0  0  0
  6 15  1  6  0  0  0
  9  6  1  0  0  0  0
  7  8  1  0  0  0  0
 10  7  1  0  0  0  0
  7 18  1  1  0  0  0
 12 10  2  0  0  0  0
 16 10  1  0  0  0  0
 13 17  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
>  <Mol_ID> (871)
914

>  <Formula> (871)
C15H20O2

>  <MolWeight> (871)
232.3181

>  <Cat> (871)
S9314

>  <Name> (871)
Atractylenolide II

>  <Synonyms> (871)
Asterolide, 2-Atractylenolide

>  <Target> (871)
Others

>  <Form> (871)
free base

>  <CAS> (871)
73069-14-4

>  <URL> (871)
https://www.selleckchem.com/products/atractylenolide-ii.html

$$$$
S5627 Amsacrine hydrochloride.cdx
csChFnd80/12162516152D

 29 31  0  0  0  0  0  0  0  0999 V2000
    8.4807    7.0099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683    6.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0435    6.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    6.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    4.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443    7.0093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    6.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982    6.3069    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9965    5.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3965    7.5164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9107    5.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    4.2015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2753    0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0632    0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8504    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    0.0015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    0.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8709    1.8538    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  8  9  1  0  0  0  0
  4  8  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  1 10  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 19 28  1  0  0  0  0
 15 28  1  0  0  0  0
 14 27  1  0  0  0  0
  5 14  1  0  0  0  0
M  END
>  <Mol_ID> (872)
915

>  <Formula> (872)
C21H20ClN3O3S

>  <MolWeight> (872)
429.9198

>  <Cat> (872)
S5627

>  <Name> (872)
Amsacrine hydrochloride

>  <Synonyms> (872)
m-AMSA, acridinyl anisidide

>  <Target> (872)
Topoisomerase

>  <Form> (872)
free base

>  <CAS> (872)
54301-15-4

>  <URL> (872)
https://www.selleckchem.com/products/amsacrine-hydrochloride.html

$$$$
S5416 Metyrapone.cdx
csChFnd80/12162516152D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.7468    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3468    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4468    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4468    0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    0.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8468    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8468    0.3803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9468    4.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5468    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403    2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    0.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (873)
916

>  <Formula> (873)
C14H14N2O

>  <MolWeight> (873)
226.27376

>  <Cat> (873)
S5416

>  <Name> (873)
Metyrapone

>  <Synonyms> (873)
NSC-25265, SU-4885

>  <Target> (873)
P450 (e.g. CYP17)

>  <Form> (873)
free base

>  <CAS> (873)
54-36-4

>  <URL> (873)
https://www.selleckchem.com/products/metyrapone.html

$$$$
S5450 Sofalcone.cdx
csChFnd80/12162516152D

 33 34  0  0  0  0  0  0  0  0999 V2000
    7.2684    2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4850    2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    2.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2684    4.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4850    0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6989    2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    0.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544    4.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2657    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9095    2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6989    4.2263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8504    0.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544    6.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1218    2.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2667    7.0227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    7.0220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3332    2.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    0.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3332    0.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5512    2.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5501    0.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7661    2.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7662    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9779    0.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1887    0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4008    0.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6123    0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8241    0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6123    2.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (874)
917

>  <Formula> (874)
C27H30O6

>  <MolWeight> (874)
450.5235

>  <Cat> (874)
S5450

>  <Name> (874)
Sofalcone

>  <Synonyms> (874)
SU-88

>  <Target> (874)
Others

>  <Form> (874)
free base

>  <CAS> (874)
64506-49-6

>  <URL> (874)
https://www.selleckchem.com/products/sofalcone.html

$$$$
S5478 Dantrolene sodium.cdx
csChFnd80/12162516152D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.0763    4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664    3.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3513    3.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2239    5.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2876    4.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5892    5.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    3.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6743    4.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5535    5.6036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    1.3848    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.9391    5.3792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0894    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.9365    6.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6411    4.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1965    5.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9726    4.3498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9178    2.9106    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.4429    6.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7285    2.8608    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  8  2  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (875)
918

>  <Formula> (875)
C14H9N4NaO5

>  <MolWeight> (875)
336.23483

>  <Cat> (875)
S5478

>  <Name> (875)
Dantrolene sodium

>  <Synonyms> (875)
F 440

>  <Target> (875)
ADC Cytotoxin,Calcium Channel

>  <Form> (875)
free base

>  <CAS> (875)
14663-23-1

>  <URL> (875)
https://www.selleckchem.com/products/s5478-dantrolene-sodium.html

$$$$
S9047 Leonurine Hydrochloride.cdx
csChFnd80/12162516152D

 23 22  0  0  0  0  0  0  0  0999 V2000
    6.0560    2.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436    2.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4189    4.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157    2.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    2.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0560    0.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2684    2.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9287    2.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1067    2.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
  6 10  1  0  0  0  0
 12 13  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 18 19  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
>  <Mol_ID> (876)
919

>  <Formula> (876)
C14H22ClN3O5

>  <MolWeight> (876)
347.79458

>  <Cat> (876)
S9047

>  <Name> (876)
Leonurine Hydrochloride

>  <Synonyms> (876)
SCM-198 HCl

>  <Target> (876)
Others

>  <Form> (876)
free base

>  <CAS> (876)
24735-18-0

>  <URL> (876)
https://www.selleckchem.com/products/leonurine-hydrochloride.html

$$$$
S9041 Corosolic acid.cdx
csChFnd80/12162516152D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.2808    5.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    3.4831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2808    4.1754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0640    3.4831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4768    6.2736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6938    5.5813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8469    4.1754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6299    2.0982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4130    1.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640    6.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130    4.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1960    2.0982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8058    4.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4768    7.6584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.9107    6.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8058    3.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2808    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9809    5.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640    4.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9303    0.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7277    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2808    8.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6519    9.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469    2.8955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4559    4.9937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    0.8182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
 10  1  2  0  0  0  0
  2  7  1  0  0  0  0
  8  2  1  0  0  0  0
 11  2  1  0  0  0  0
  2 25  1  1  0  0  0
  4  3  1  0  0  0  0
 16  3  1  0  0  0  0
  3 27  1  6  0  0  0
 17  4  1  0  0  0  0
  4 29  1  1  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
 14  5  1  0  0  0  0
  5 36  1  1  0  0  0
  6 13  1  1  0  0  0
 19  6  1  0  0  0  0
 21  6  1  0  0  0  0
  7 18  1  0  0  0  0
  7 35  1  6  0  0  0
  9  8  1  0  0  0  0
  8 37  1  6  0  0  0
  8 20  1  0  0  0  0
 31  9  1  0  0  0  0
 32  9  1  0  0  0  0
 12  9  1  0  0  0  0
 18 10  1  0  0  0  0
 15 11  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  1  0  0  0
 22 13  2  0  0  0  0
 28 13  1  0  0  0  0
 23 14  1  0  0  0  0
 14 33  1  1  0  0  0
 15 30  1  6  0  0  0
 16 19  1  0  0  0  0
 20 17  1  0  0  0  0
 21 24  1  0  0  0  0
 24 23  1  0  0  0  0
 23 34  1  6  0  0  0
M  END
>  <Mol_ID> (877)
920

>  <Formula> (877)
C30H48O4

>  <MolWeight> (877)
472.69972

>  <Cat> (877)
S9041

>  <Name> (877)
Corosolic acid

>  <Synonyms> (877)
Glucosol, Colosic acid, 2¦Á-Hydroxyursolic acid

>  <Target> (877)
NF-¦ÊB

>  <Form> (877)
free base

>  <CAS> (877)
4547-24-4

>  <URL> (877)
https://www.selleckchem.com/products/corosolic-acid.html

$$$$
S5710 Ambroxol.cdx
csChFnd80/12162516152D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6386    3.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8551    1.4046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    3.5069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1954    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4884    3.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2719    5.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830    6.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6968    5.6138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9079    6.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  0  0  0  0
 12  8  1  6  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
M  END
>  <Mol_ID> (878)
921

>  <Formula> (878)
C13H18Br2N2O

>  <MolWeight> (878)
378.10282

>  <Cat> (878)
S5710

>  <Name> (878)
Ambroxol

>  <Target> (878)
Sodium Channel

>  <CAS> (878)
18683-91-5

>  <URL> (878)
https://www.selleckchem.com/products/ambroxol.html

$$$$
S5254 Dasatinib hydrochloride.cdx
csChFnd80/12162516152D

 34 36  0  0  0  0  0  0  0  0999 V2000
   13.4033    2.6178    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2707    4.5796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6401    4.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    3.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7324    3.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3019    2.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5553    4.6445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.4872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.5872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.5872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.4872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  2  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 23 24  1  0  0  0  0
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 27 33  1  0  0  0  0
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M  END
>  <Mol_ID> (879)
922

>  <Formula> (879)
C22H27Cl2N7O2S

>  <MolWeight> (879)
524.46648

>  <Cat> (879)
S5254

>  <Name> (879)
Dasatinib hydrochloride

>  <Synonyms> (879)
BMS-354825 HCl

>  <Target> (879)
Bcr-Abl,kit,Src

>  <Form> (879)
hydrochloride

>  <CAS> (879)
854001-07-3

>  <URL> (879)
https://www.selleckchem.com/products/dasatinib-hydrochloride.html

$$$$
S5565 Triflupromazine hydrochloride.cdx
csChFnd80/12162516152D

 25 26  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    1.5876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    4.0124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    6.5245    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (880)
923

>  <Formula> (880)
C18H20ClF3N2S

>  <MolWeight> (880)
388.8780096

>  <Cat> (880)
S5565

>  <Name> (880)
Triflupromazine hydrochloride

>  <Synonyms> (880)
Fluopromazine hydrochloride

>  <Target> (880)
Dopamine Receptor

>  <CAS> (880)
1098-60-8

>  <URL> (880)
https://www.selleckchem.com/products/triflupromazine-hydrochloride.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/12162516152D

 25 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3904    6.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    7.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    7.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1252    6.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516    8.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190    7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557    6.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7598    6.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6966    7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2640    8.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8946    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1975    9.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 14  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (881)
924

>  <Formula> (881)
C20H21N3O2

>  <MolWeight> (881)
335.39964

>  <Cat> (881)
S8049

>  <Name> (881)
Tubastatin A

>  <Target> (881)
Apoptosis related,Autophagy,HDAC

>  <CAS> (881)
1252003-15-8

>  <URL> (881)
https://www.selleckchem.com/products/tubastatin-a.html

$$$$

csChFnd80/12162516152D

 49 54  0  0  0  0  0  0  0  0999 V2000
    9.5584    8.7490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5584   10.1811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2980    8.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7694    8.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7694   10.8847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2325   10.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4929   11.7197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4142    9.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9460    6.9978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0051    8.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7694    6.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0051   10.1811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0722   12.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    9.4527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4404   11.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2244    8.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9805    5.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0364   11.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4390   12.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    8.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0328   11.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7513   12.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1670    6.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9396    4.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    7.4315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6417    9.5182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    6.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    6.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    5.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    5.3283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387    4.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691    4.6164    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2750    4.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387    3.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273    5.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691    3.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    2.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273    2.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3305    1.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382    1.1301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3453    0.1725    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.8349    9.5182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4829    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0878    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8781    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4829    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4829    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 44  1  1  0  0  0
  6  8  1  0  0  0  0
  8 14  1  6  0  0  0
  8 15  1  1  0  0  0
 10 16  2  0  0  0  0
 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 25 20  1  1  0  0  0
 20 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
 32 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  2  0  0  0  0
 35 39  1  0  0  0  0
 36 37  1  0  0  0  0
 37 40  2  0  0  0  0
 38 41  1  0  0  0  0
 38 42  1  0  0  0  0
 39 42  2  0  0  0  0
 40 43  1  0  0  0  0
 40 41  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  2  0  0  0  0
 45 49  2  0  0  0  0
M  END
>  <Mol_ID> (882)
925

>  <Formula> (882)
C33H44BrN5O8S

>  <MolWeight> (882)
750.70016

>  <Cat> (882)
S4309

>  <Name> (882)
Bromocriptine Mesylate

>  <Synonyms> (882)
N/A

>  <Target> (882)
Others

>  <Form> (882)
Mesylate

>  <CAS> (882)
22260-51-1

>  <URL> (882)
http://www.selleckchem.com/products/bromocriptine-mesylate.html

$$$$

csChFnd80/12162516152D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.7999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9115    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  6  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
M  END
>  <Mol_ID> (883)
926

>  <Formula> (883)
C14H14O3

>  <MolWeight> (883)
230.25916

>  <Cat> (883)
S5177

>  <Name> (883)
Naproxen

>  <Synonyms> (883)
N/A

>  <Target> (883)
COX

>  <Form> (883)
Free Base

>  <CAS> (883)
22204-53-1

>  <URL> (883)
http://www.selleckchem.com/products/naproxen.html

$$$$

csChFnd80/12162516152D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    5.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.9660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    5.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    7.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373   10.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.8660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  3 11  1  0  0  0  0
  5 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 14  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  2  0  0  0  0
 15 18  1  0  0  0  0
 13 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 13  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (884)
927

>  <Formula> (884)
C18H21ClN2O4S

>  <MolWeight> (884)
396.88834

>  <Cat> (884)
S5182

>  <Name> (884)
GSK4112

>  <Synonyms> (884)
N/A

>  <Target> (884)
Others

>  <Form> (884)
Free Base

>  <CAS> (884)
1216744-19-2

>  <URL> (884)
http://www.selleckchem.com/products/gsk4112.html

$$$$

csChFnd80/12162516152D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.9059    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685    2.4975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1989    0.2347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0542    1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7432    3.8177    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4565    1.3193    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    1.2552    0.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1674    2.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1487    0.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5797    2.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2795    3.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2707    1.3538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6765    3.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5793    4.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6589    1.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3626    2.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3711    4.9658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7539    2.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7890    4.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (885)
928

>  <Formula> (885)
C17H18N3NaO3S

>  <MolWeight> (885)
367.39789

>  <Cat> (885)
S5658

>  <Name> (885)
Omeprazole Sodium

>  <Synonyms> (885)
N/A

>  <Target> (885)
P450 (e.g. CYP17),Proton Pump

>  <Form> (885)
Sodium Salt

>  <CAS> (885)
95510-70-6

>  <URL> (885)
http://www.selleckchem.com/products/omeprazole-sodium.html

$$$$

csChFnd80/12162516152D

 41 44  0  0  0  0  0  0  0  0999 V2000
    5.9799    4.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3816    4.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5702    5.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415    3.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8405    5.8870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1910    3.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160    6.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458    6.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7513    3.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6899    2.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1784    6.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6001    2.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5854    3.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7341    8.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9766    7.7377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441    5.3858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9058    2.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    1.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1565    5.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4026    1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3910    2.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9548    8.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    8.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6522    8.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542    1.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5130    5.6439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8023    1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3819    9.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951    7.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4911    4.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8914    6.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6116    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572   10.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664    7.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8476    4.9884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    9.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8257    3.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2260    6.3363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1822    4.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1603    3.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5606    5.6808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 17 25  2  0  0  0  0
 18 25  1  0  0  0  0
 26 19  1  0  0  0  0
 20 27  1  0  0  0  0
 21 27  2  0  0  0  0
 24 28  1  0  0  0  0
 24 29  2  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  1  0  0  0
 27 32  1  0  0  0  0
 28 33  2  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
M  END
>  <Mol_ID> (886)
929

>  <Formula> (886)
C33H35FN2O5

>  <MolWeight> (886)
558.6398032

>  <Cat> (886)
S5715

>  <Name> (886)
Atorvastatin

>  <Synonyms> (886)
N/A

>  <Target> (886)
Autophagy,HMG-CoA Reductase

>  <Form> (886)
Free Base

>  <CAS> (886)
134523-00-5

>  <URL> (886)
http://www.selleckchem.com/products/atorvastatin.html

$$$$

csChFnd80/12162516152D

 44 42  0  0  0  0  0  0  0  0999 V2000
   14.5492    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.4509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.7509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    8.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.7509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.6509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.5509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.9509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   12.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.5509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1334    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  2  0  0  0  0
 40 44  2  0  0  0  0
M  END
>  <Mol_ID> (887)
930

>  <Formula> (887)
C26H52N6O11S

>  <MolWeight> (887)
656.78968

>  <Cat> (887)
S5742

>  <Name> (887)
Deferoxamine mesylate (Ba 33112)

>  <Synonyms> (887)
Desferrioxamine B, DFOM, NSC 644468

>  <Target> (887)
Autophagy,Beta Amyloid,Ferroptosis,HIF

>  <Form> (887)
mesylate

>  <CAS> (887)
138-14-7

>  <URL> (887)
http://www.selleckchem.com/products/deferoxamine-mesylate.html

$$$$

csChFnd80/12162516152D

 39 39  0  0  0  0  0  0  0  0999 V2000
   18.1773    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5400    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3897    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5400    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3275    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7524    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4778    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6902    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9648    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1151    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9027    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2653    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  1  1  0  0  0  0
 28  1  1  0  0  0  0
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M  END
>  <Mol_ID> (888)
931

>  <Formula> (888)
C30H53N3O6

>  <MolWeight> (888)
551.75832

>  <Cat> (888)
S5767

>  <Name> (888)
Aliskiren

>  <Synonyms> (888)
CGP 60536

>  <Target> (888)
RAAS

>  <Form> (888)
Free Base

>  <CAS> (888)
173334-57-1

>  <URL> (888)
http://www.selleckchem.com/products/aliskiren.html

$$$$

csChFnd80/12162516152D

 10  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (889)
932

>  <Formula> (889)
C6H11NOS2

>  <MolWeight> (889)
177.28764

>  <Cat> (889)
S5771

>  <Name> (889)
Sulforaphane

>  <Synonyms> (889)
N/A

>  <Target> (889)
HDAC,Heme Oxygenase,NF-¦ÊB,Nrf2,ROS

>  <Form> (889)
Free Base

>  <CAS> (889)
4478-93-7

>  <URL> (889)
http://www.selleckchem.com/products/sulforaphane.html

$$$$

csChFnd80/12162516152D

 39 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (890)
933

>  <Formula> (890)
C31H44N2O5S

>  <MolWeight> (890)
556.75646

>  <Cat> (890)
S5787

>  <Name> (890)
Dronedarone

>  <Synonyms> (890)
SR33589

>  <Target> (890)
Adrenergic Receptor

>  <Form> (890)
Free Base

>  <CAS> (890)
141626-36-0

>  <URL> (890)
http://www.selleckchem.com/products/dronedarone.html

$$$$

csChFnd80/12162516152D

 20 22  0  0  0  0  0  0  0  0999 V2000
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 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (891)
934

>  <Formula> (891)
C16H17BrN2S

>  <MolWeight> (891)
349.28858

>  <Cat> (891)
S5791

>  <Name> (891)
Cyclic Pifithrin-¦Á hydrobromide

>  <Synonyms> (891)
N/A

>  <Target> (891)
p53

>  <Form> (891)
hydrobromide

>  <CAS> (891)
511296-88-1

>  <URL> (891)
http://www.selleckchem.com/products/cyclic-pifithrin-hydrobromide.html

$$$$

csChFnd80/12162516152D

 28 31  0  0  0  0  0  0  0  0999 V2000
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 12  8  1  0  0  0  0
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 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (892)
935

>  <Formula> (892)
C22H21ClN2O3

>  <MolWeight> (892)
396.86674

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S5792

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CID 2011756

>  <Synonyms> (892)
N/A

>  <Target> (892)
PKD

>  <Form> (892)
Free Base

>  <CAS> (892)
638156-11-3

>  <URL> (892)
http://www.selleckchem.com/products/cid-2011756.html

$$$$

csChFnd80/12162516152D

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 21  8  1  0  0  0  0
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 14  8  1  0  0  0  0
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 18 10  1  0  0  0  0
 11 17  1  0  0  0  0
 17 12  2  0  0  0  0
 13 23  2  0  0  0  0
 16 25  2  0  0  0  0
 24 16  1  0  0  0  0
 20 18  1  0  0  0  0
 28 19  2  0  0  0  0
 26 20  1  0  0  0  0
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M  END
>  <Mol_ID> (893)
936

>  <Formula> (893)
C22H23N5O

>  <MolWeight> (893)
373.45092

>  <Cat> (893)
S5793

>  <Name> (893)
Motesanib (AMG-706)

>  <Synonyms> (893)
N/A

>  <Target> (893)
VEGFR

>  <Form> (893)
Free Base

>  <CAS> (893)
453562-69-1

>  <URL> (893)
http://www.selleckchem.com/products/motesanib-amg-706.html

$$$$

csChFnd80/12162516152D

 30 34  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  3  4  1  0  0  0  0
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  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
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  4 11  2  0  0  0  0
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 15 16  1  0  0  0  0
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 18 23  2  0  0  0  0
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 12 14  1  0  0  0  0
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  3 24  1  0  0  0  0
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>  <Mol_ID> (894)
938

>  <Formula> (894)
C21H16FN7O

>  <MolWeight> (894)
401.3964432

>  <Cat> (894)
S5818

>  <Name> (894)
acalisib (GS-9820)

>  <Synonyms> (894)
CAL-120

>  <Target> (894)
PI3K

>  <Form> (894)
Free Base

>  <CAS> (894)
870281-34-8

>  <URL> (894)
http://www.selleckchem.com/products/acalisib-gs-9820.html

$$$$

csChFnd80/12162516152D

 21 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (895)
939

>  <Formula> (895)
C17H34O4

>  <MolWeight> (895)
302.44946

>  <Cat> (895)
S5829

>  <Name> (895)
Monomyristin

>  <Synonyms> (895)
Glyceryl myristate; 2,3-Dihydroxypropyl tetradecanoate

>  <Target> (895)
Fungal

>  <Form> (895)
Free Base

>  <CAS> (895)
589-68-4

>  <URL> (895)
http://www.selleckchem.com/products/monomyristin.html

$$$$

csChFnd80/12162516152D

 33 35  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
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  1  7  1  0  0  0  0
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>  <Mol_ID> (896)
940

>  <Formula> (896)
C22H21F3N6O2

>  <MolWeight> (896)
458.4363496

>  <Cat> (896)
S8801

>  <Name> (896)
CC-90003

>  <Synonyms> (896)
N/A

>  <Target> (896)
ERK

>  <Form> (896)
Free Base

>  <CAS> (896)
1621999-82-3

>  <URL> (896)
http://www.selleckchem.com/products/cc-90003.html

$$$$

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    8.4738    7.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    4.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    4.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0603    2.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0038    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489    7.0131    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 17  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  2  0  0  0  0
 24 27  1  0  0  0  0
 18 21  1  0  0  0  0
 19 33  1  0  0  0  0
 11 12  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (897)
941

>  <Formula> (897)
C27H19ClN2O3

>  <MolWeight> (897)
454.90436

>  <Cat> (897)
S8803

>  <Name> (897)
MK-3903

>  <Synonyms> (897)
N/A

>  <Target> (897)
AMPK

>  <Form> (897)
Free Base

>  <CAS> (897)
1219737-12-8

>  <URL> (897)
http://www.selleckchem.com/products/mk-3903.html

$$$$

csChFnd80/12162516152D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 12 22  2  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (898)
942

>  <Formula> (898)
C17H13ClN2O3

>  <MolWeight> (898)
328.74972

>  <Cat> (898)
S8813

>  <Name> (898)
LIT-927

>  <Synonyms> (898)
N/A

>  <Target> (898)
CXCR

>  <Form> (898)
Free Base

>  <CAS> (898)
2172879-52-4

>  <URL> (898)
http://www.selleckchem.com/products/lit-927.html

$$$$

csChFnd80/12162516152D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0044    2.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    2.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    2.7963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8501    4.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2512    2.7849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  2 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (899)
943

>  <Formula> (899)
C8H11NO3

>  <MolWeight> (899)
169.17784

>  <Cat> (899)
S9507

>  <Name> (899)
(?)-Norepinephrine

>  <Synonyms> (899)
Arterenol, Levarterenol, L-Noradrenaline

>  <Target> (899)
Adrenergic Receptor

>  <Form> (899)
Free Base

>  <CAS> (899)
51-41-2

>  <URL> (899)
http://www.selleckchem.com/products/norepinephrine.html

$$$$

csChFnd80/12162516152D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (900)
944

>  <Formula> (900)
C10H8O5

>  <MolWeight> (900)
208.16752

>  <Cat> (900)
S9503

>  <Name> (900)
Fraxetin

>  <Synonyms> (900)
7,8-dihydroxy-6-methoxy coumarin

>  <Target> (900)
Heme Oxygenase

>  <Form> (900)
free base

>  <CAS> (900)
574-84-5

>  <URL> (900)
https://www.selleckchem.com/products/fraxetin.html

$$$$

csChFnd80/12162516152D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4515    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4515    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0888    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3013    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3013    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0888    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2391    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5137    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7261    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9386    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1510    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3634    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5759    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5759    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3634    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1510    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0266    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2391    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7483    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
>  <Mol_ID> (901)
946

>  <Formula> (901)
C18H11F3N2O

>  <MolWeight> (901)
328.2879496

>  <Cat> (901)
S8807

>  <Name> (901)
PFK158

>  <Synonyms> (901)
N/A

>  <Target> (901)
Autophagy,PFKFB

>  <Form> (901)
free base

>  <CAS> (901)
1462249-75-7

>  <URL> (901)
http://www.selleck.cn/products/pfk158.html

$$$$

csChFnd80/12162516152D

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0416    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0416    2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2540    0.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.4664    2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.6746    0.0118    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 33  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (902)
947

>  <Formula> (902)
C31H39Cl2N5

>  <MolWeight> (902)
552.58086

>  <Cat> (902)
S8808

>  <Name> (902)
DC661

>  <Synonyms> (902)
N/A

>  <Target> (902)
Apoptosis related,Autophagy

>  <Form> (902)
free base

>  <CAS> (902)
1872387-43-3

>  <URL> (902)
http://www.selleck.cn/products/dc661.html

$$$$

csChFnd80/12162516152D

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350    4.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0579    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350    6.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0179    1.0772    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 26  1  0  0  0  0
M  END
>  <Mol_ID> (903)
948

>  <Formula> (903)
C21H19ClNO4+

>  <MolWeight> (903)
384.83286

>  <Cat> (903)
S1292

>  <Name> (903)
Chelerythrine Chloride (NSC 646662)

>  <Synonyms> (903)
Broussonpapyrine chloride

>  <Target> (903)
PKC

>  <Form> (903)
Chloride

>  <CAS> (903)
3895-92-9

>  <URL> (903)
http://www.selleck.cn/products/Chelerythrine-chloride.html

$$$$

csChFnd80/12162516152D

 11  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.8098    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3664    4.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7664    1.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7973    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  2 10  2  0  0  0  0
M  END
>  <Mol_ID> (904)
949

>  <Formula> (904)
C7H16ClNO2

>  <MolWeight> (904)
181.66044

>  <Cat> (904)
S1805

>  <Name> (904)
Acetylcholine Chloride

>  <Synonyms> (904)
ACh chloride

>  <Target> (904)
AChR

>  <Form> (904)
Chloride

>  <CAS> (904)
60-31-1

>  <URL> (904)
http://www.selleck.cn/products/Acetylcholine-chloride.html

$$$$

csChFnd80/12162516152D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8860    2.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    1.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792    1.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    4.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    2.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    0.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2958    2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792    0.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    5.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2910    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    4.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034    4.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    2.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7130    3.5253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034    5.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (905)
950

>  <Formula> (905)
C15H8O6

>  <MolWeight> (905)
284.22042

>  <Cat> (905)
S2400

>  <Name> (905)
Rheic Acid

>  <Synonyms> (905)
Rhein, Monorhein, NSC 38629, Rheinic Acid

>  <Target> (905)
FTO,Immunology & Inflammation related

>  <Form> (905)
Free Base

>  <CAS> (905)
478-43-3

>  <URL> (905)
http://www.selleck.cn/products/Rhein-Monorhein.html

$$$$

csChFnd80/12162516152D

 29 31  0  0  0  0  0  0  0  0999 V2000
   15.4000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5001    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8001    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4002    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7001    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7002    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3002    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3002    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2002    2.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 29 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (906)
951

>  <Formula> (906)
C24H29N3O2

>  <MolWeight> (906)
391.50596

>  <Cat> (906)
S2799

>  <Name> (906)
Daporinad

>  <Synonyms> (906)
FK866, APO866

>  <Target> (906)
Autophagy,NAMPT,Transferase

>  <Form> (906)
Free Base

>  <CAS> (906)
658084-64-1

>  <URL> (906)
http://www.selleck.cn/products/apo866-fk866.html

$$$$

csChFnd80/12162516152D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7049    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (907)
952

>  <Formula> (907)
C13H8Cl2N2O4

>  <MolWeight> (907)
327.11962

>  <Cat> (907)
S3030

>  <Name> (907)
Niclosamide (BAY2353)

>  <Synonyms> (907)
Niclocide, NSC 178296

>  <Target> (907)
Autophagy,STAT

>  <Form> (907)
Free Base

>  <CAS> (907)
50-65-7

>  <URL> (907)
http://www.selleck.cn/products/niclosamide-niclocide.html

$$$$

csChFnd80/12162516152D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.0655    3.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    2.2302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962    4.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3656    4.4831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9352    5.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542    6.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3180    5.9809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1001    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8002    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.8198    7.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1989    4.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5817    5.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4627    4.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9608    2.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5780    2.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6971    3.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 14 15  1  0  0  0  0
  3 10  1  0  0  0  0
  8 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
>  <Mol_ID> (908)
953

>  <Formula> (908)
C16H20N4O2

>  <MolWeight> (908)
300.3556

>  <Cat> (908)
S5932

>  <Name> (908)
BIA 10-2474

>  <Synonyms> (908)
N/A

>  <Target> (908)
FAAH

>  <Form> (908)
Free Base

>  <CAS> (908)
1233855-46-3

>  <URL> (908)
http://www.selleck.cn/products/bia-10-2474.html

$$$$

csChFnd80/12162516152D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Mol_ID> (909)
954

>  <Formula> (909)
C6H13NO5

>  <MolWeight> (909)
179.17112

>  <Cat> (909)
S6400

>  <Name> (909)
Glucosamine

>  <Synonyms> (909)
2-amino-2-deoxy-D-glucose

>  <Target> (909)
HIF

>  <Form> (909)
Free Base

>  <CAS> (909)
3416-24-8

>  <URL> (909)
http://www.selleck.cn/products/glucosamine.html

$$$$

csChFnd80/12162516152D

 37 40  0  0  0  0  0  0  0  0999 V2000
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 16 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 20  2  0  0  0  0
 24 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
 30 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 35  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (910)
955

>  <Formula> (910)
C32H36N2O3

>  <MolWeight> (910)
496.63984

>  <Cat> (910)
S6413

>  <Name> (910)
fexaramine

>  <Synonyms> (910)
N/A

>  <Target> (910)
FXR

>  <Form> (910)
Free Base

>  <CAS> (910)
574013-66-4

>  <URL> (910)
http://www.selleck.cn/products/fexaramine.html

$$$$

csChFnd80/12162516152D

 28 31  0  0  0  0  0  0  0  0999 V2000
    0.8230    2.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    4.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    9.5886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    8.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    7.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3670    7.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3670   11.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7919    7.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042    7.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 28  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (911)
956

>  <Formula> (911)
C19H18O9

>  <MolWeight> (911)
390.34082

>  <Cat> (911)
S6453

>  <Name> (911)
Bicyclol

>  <Synonyms> (911)
SY-801

>  <Target> (911)
HBV

>  <Form> (911)
Free Base

>  <CAS> (911)
118159-48-1

>  <URL> (911)
http://www.selleck.cn/products/bicyclol.html

$$$$

csChFnd80/12162516152D

 24 26  0  0  0  0  0  0  0  0999 V2000
    4.8639    3.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656    4.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506    4.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2912    3.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006    6.2882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006    7.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9129    5.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9130    8.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1254    6.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 11  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (912)
957

>  <Formula> (912)
C20H24N2OS

>  <MolWeight> (912)
340.48236

>  <Cat> (912)
S6471

>  <Name> (912)
Lucanthone

>  <Synonyms> (912)
N/A

>  <Target> (912)
Autophagy

>  <Form> (912)
Free Base

>  <CAS> (912)
479-50-5

>  <URL> (912)
http://www.selleck.cn/products/lucanthone.html

$$$$

csChFnd80/12162516152D

 40 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (913)
958

>  <Formula> (913)
C31H39N7O2

>  <MolWeight> (913)
541.68706

>  <Cat> (913)
S7164

>  <Name> (913)
GSK343

>  <Synonyms> (913)
N/A

>  <Target> (913)
Autophagy,EZH1/2,Histone Methyltransferase

>  <Form> (913)
Free Base

>  <CAS> (913)
1346704-33-3

>  <URL> (913)
http://www.selleck.cn/products/gsk343.html

$$$$

csChFnd80/12162516152D

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M  END
>  <Mol_ID> (914)
959

>  <Formula> (914)
C22H16F4N4OS

>  <MolWeight> (914)
460.4472528

>  <Cat> (914)
S8793

>  <Name> (914)
ULK-101

>  <Synonyms> (914)
N/A

>  <Target> (914)
Autophagy,ULK

>  <Form> (914)
Free Base

>  <CAS> (914)
2443816-45-1

>  <URL> (914)
http://www.selleck.cn/products/ulk-101.html

$$$$

csChFnd80/12162516152D

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M  END
>  <Mol_ID> (915)
960

>  <Formula> (915)
C27H23FN4O4

>  <MolWeight> (915)
486.4943232

>  <Cat> (915)
S8795

>  <Name> (915)
FDL169

>  <Synonyms> (915)
N/A

>  <Target> (915)
CFTR

>  <Form> (915)
Free Base

>  <CAS> (915)
1628416-28-3

>  <URL> (915)
http://www.selleck.cn/products/fdl169.html

$$$$

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LX2343

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N/A

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BACE

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free base

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333745-53-2

>  <URL> (916)
http://www.selleck.cn/products/lx2343.html

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962

>  <Formula> (917)
C24H28ClN2O7PS

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554.980081

>  <Cat> (917)
S6507

>  <Name> (917)
KN-92 phosphate

>  <Synonyms> (917)
N/A

>  <Target> (917)
CaMK

>  <Form> (917)
phosphate

>  <CAS> (917)
1135280-28-2

>  <URL> (917)
http://www.selleck.cn/products/kn-92-phosphate.html

$$$$

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963

>  <Formula> (918)
C21H28N8O3S2

>  <MolWeight> (918)
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>  <Cat> (918)
S6516

>  <Name> (918)
GNE-477

>  <Synonyms> (918)
N/A

>  <Target> (918)
mTOR,PI3K

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free base

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1032754-81-6

>  <URL> (918)
http://www.selleck.cn/products/gne-477.html

$$$$

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964

>  <Formula> (919)
C19H23O10PS

>  <MolWeight> (919)
474.418681

>  <Cat> (919)
S6533

>  <Name> (919)
Briciclib

>  <Synonyms> (919)
ON-014185

>  <Target> (919)
eIF

>  <Form> (919)
free base

>  <CAS> (919)
865783-99-9

>  <URL> (919)
http://www.selleck.cn/products/briciclib.html

$$$$

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    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.8496    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  1  2  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
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 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 12 21  2  0  0  0  0
 16 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (920)
965

>  <Formula> (920)
C20H14Cl2FN5O2S

>  <MolWeight> (920)
478.3268632

>  <Cat> (920)
S6541

>  <Name> (920)
MTX-211

>  <Synonyms> (920)
N/A

>  <Target> (920)
EGFR,PI3K

>  <Form> (920)
free base

>  <CAS> (920)
1952236-05-3

>  <URL> (920)
http://www.selleck.cn/products/mtx-211.html

$$$$

csChFnd80/12162516152D

 18 20  0  0  0  0  0  0  0  0999 V2000
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  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
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  7 14  1  0  0  0  0
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 14 16  2  0  0  0  0
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M  END
>  <Mol_ID> (921)
966

>  <Formula> (921)
C15H12ClNO

>  <MolWeight> (921)
257.71488

>  <Cat> (921)
S6605

>  <Name> (921)
AR7

>  <Synonyms> (921)
N/A

>  <Target> (921)
Retinoid Receptor

>  <Form> (921)
free base

>  <CAS> (921)
80306-38-3

>  <URL> (921)
http://www.selleck.cn/products/ar7.html

$$$$

csChFnd80/12162516152D

 32 35  0  0  0  0  0  0  0  0999 V2000
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   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 17 18  1  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  4 10  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
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 24 29  2  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 27 30  1  0  0  0  0
  9 24  1  0  0  0  0
M  END
>  <Mol_ID> (922)
967

>  <Formula> (922)
C24H23N3O5

>  <MolWeight> (922)
433.45652

>  <Cat> (922)
S6609

>  <Name> (922)
JZL195

>  <Synonyms> (922)
N/A

>  <Target> (922)
FAAH,Lipase

>  <Form> (922)
free base

>  <CAS> (922)
1210004-12-8

>  <URL> (922)
http://www.selleck.cn/products/jzl195.html

$$$$

csChFnd80/12162516152D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (923)
968

>  <Formula> (923)
C22H25NO3

>  <MolWeight> (923)
351.4388

>  <Cat> (923)
S2933

>  <Name> (923)
AM580

>  <Synonyms> (923)
N/A

>  <Target> (923)
Retinoid Receptor

>  <Form> (923)
Free Base

>  <CAS> (923)
102121-60-8

>  <URL> (923)
http://www.selleck.cn/products/am580.html

$$$$

csChFnd80/12162516152D

 34 37  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (924)
969

>  <Formula> (924)
C22H25ClN6O4S

>  <MolWeight> (924)
504.9897

>  <Cat> (924)
S6534

>  <Name> (924)
CZC-54252

>  <Synonyms> (924)
N/A

>  <Target> (924)
LRRK2

>  <Form> (924)
Free Base

>  <CAS> (924)
1191911-27-9

>  <URL> (924)
http://www.selleck.cn/products/czc-54252.html

$$$$

csChFnd80/12162516152D

 27 30  0  0  0  0  0  0  0  0999 V2000
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Free Base

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774549-97-2

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http://www.selleck.cn/products/km11060.html

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 22 24  0  0  0  0  0  0  0  0999 V2000
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>  <Target> (926)
CXCR

>  <Form> (926)
Free Base

>  <CAS> (926)
897657-95-3

>  <URL> (926)
http://www.selleck.cn/products/msx-122.html

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N/A

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954126-98-8

>  <URL> (927)
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878385-84-3

>  <URL> (928)
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309271-94-1

>  <URL> (930)
http://www.selleck.cn/products/inauhzin.html

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C16H17N3O2

>  <MolWeight> (931)
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>  <Name> (931)
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>  <Synonyms> (931)
N/A

>  <Target> (931)
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>  <Form> (931)
Free Base

>  <CAS> (931)
38136-70-8

>  <URL> (931)
http://www.selleck.cn/products/brevianamide-f.html

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977

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C21H23N3O5

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>  <Cat> (932)
S8506

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CXCR

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473727-83-2

>  <URL> (932)
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 53 47  1  0  0  0  0
 21 59  1  6  0  0  0
M  END
>  <Mol_ID> (938)
983

>  <Formula> (938)
C42H72O13

>  <MolWeight> (938)
785.01328

>  <Cat> (938)
S9044

>  <Name> (938)
Ginsenoside F2

>  <Synonyms> (938)
N/A

>  <Target> (938)
Others

>  <Form> (938)
Free Base

>  <CAS> (938)
62025-49-4

>  <URL> (938)
http://www.selleck.cn/products/ginsenoside-f2.html

$$$$

csChFnd80/12162516152D

 33 36  0  0  0  0  0  0  0  0999 V2000
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  1  6  1  0  0  0  0
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  7  9  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 22 23  1  0  0  0  0
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 24 26  1  0  0  0  0
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 10 11  1  0  0  0  0
  4 10  2  0  0  0  0
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M  END
>  <Mol_ID> (939)
984

>  <Formula> (939)
C23H20F3N5O2

>  <MolWeight> (939)
455.4324096

>  <Cat> (939)
S2421

>  <Name> (939)
PF-04457845

>  <Synonyms> (939)
PF-4457845

>  <Target> (939)
FAAH

>  <Form> (939)
Free Base

>  <CAS> (939)
1020315-31-4

>  <URL> (939)
https://www.selleckchem.com/products/pf-04457845.html

$$$$

csChFnd80/12162516152D

 21 24  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  2  0  0  0  0
  4  8  2  0  0  0  0
  6  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 13  1  0  0  0  0
 10 12  1  0  0  0  0
  5 10  1  0  0  0  0
 15 16  1  0  0  0  0
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 15 17  1  0  0  0  0
 14 16  1  0  0  0  0
  3 14  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 18 20  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
>  <Mol_ID> (940)
985

>  <Formula> (940)
C12H15N3O6

>  <MolWeight> (940)
297.264

>  <Cat> (940)
S2427

>  <Name> (940)
Triglycidyl Isocyanurate (Teroxirone)

>  <Synonyms> (940)
Tris(2,3-epoxypropyl) Isocyanurate, TGI, TGIC

>  <Target> (940)
DNA/RNA Synthesis,p53

>  <Form> (940)
Free Base

>  <CAS> (940)
2451-62-9

>  <URL> (940)
http://www.selleckchem.com/products/triglycidyl-isocyanurat.html

$$$$

csChFnd80/12162516152D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.5382    3.2529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4874    3.0588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
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  6 18  2  0  0  0  0
  7 19  1  0  0  0  0
  7 23  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
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 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
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 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (941)
986

>  <Formula> (941)
C17H15N7

>  <MolWeight> (941)
317.3479

>  <Cat> (941)
S8943

>  <Name> (941)
VLX600

>  <Synonyms> (941)
N/A

>  <Target> (941)
Autophagy,Mitochondrial Metabolism,OXPHOS

>  <Form> (941)
Free Base

>  <CAS> (941)
327031-55-0

>  <URL> (941)
http://www.selleckchem.com/products/vlx600.html

$$$$

csChFnd80/12162516152D

 32 34  0  0  0  0  0  0  0  0999 V2000
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   15.7615    9.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0615   10.3127    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    9.8003    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1241    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (942)
987

>  <Formula> (942)
C19H14BF4N3O4S

>  <MolWeight> (942)
467.2017728

>  <Cat> (942)
S8947

>  <Name> (942)
SX-682

>  <Synonyms> (942)
N/A

>  <Target> (942)
CXCR

>  <Form> (942)
Free Base

>  <CAS> (942)
1648843-04-2

>  <URL> (942)
http://www.selleckchem.com/products/sx-682.html

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csChFnd80/12162516152D

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>  <Mol_ID> (943)
988

>  <Formula> (943)
C20H13FN4O2

>  <MolWeight> (943)
360.3412232

>  <Cat> (943)
S5183

>  <Name> (943)
PD 169316

>  <Synonyms> (943)
N/A

>  <Target> (943)
Enterovirus,p38 MAPK,TGF-beta/Smad

>  <Form> (943)
Free Base

>  <CAS> (943)
152121-53-4

>  <URL> (943)
http://www.selleckchem.com/products/pd-169316.html

$$$$

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>  <Mol_ID> (944)
989

>  <Formula> (944)
C26H29ClN2O4S

>  <MolWeight> (944)
501.03746

>  <Cat> (944)
S6787

>  <Name> (944)
KN-93

>  <Synonyms> (944)
N/A

>  <Target> (944)
CaMK

>  <Form> (944)
Free Base

>  <CAS> (944)
139298-40-1

>  <URL> (944)
http://www.selleckchem.com/products/kn-93.html

$$$$

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>  <Mol_ID> (945)
990

>  <Formula> (945)
C14H17NO3

>  <MolWeight> (945)
247.28968

>  <Cat> (945)
S6804

>  <Name> (945)
CX546

>  <Synonyms> (945)
N/A

>  <Target> (945)
GluR

>  <Form> (945)
Free Base

>  <CAS> (945)
215923-54-9

>  <URL> (945)
http://www.selleckchem.com/products/cx546.html

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 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (946)
991

>  <Formula> (946)
C20H13F2N3

>  <MolWeight> (946)
333.3341264

>  <Cat> (946)
S6807

>  <Name> (946)
TA-02

>  <Synonyms> (946)
N/A

>  <Target> (946)
p38 MAPK,TGF-beta/Smad

>  <Form> (946)
Free Base

>  <CAS> (946)
1784751-19-4

>  <URL> (946)
http://www.selleckchem.com/products/ta-02.html

$$$$

csChFnd80/12162516152D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (947)
992

>  <Formula> (947)
C16H13ClN2O2

>  <MolWeight> (947)
300.73962

>  <Cat> (947)
S6797

>  <Name> (947)
QX77

>  <Synonyms> (947)
N/A

>  <Target> (947)
Autophagy

>  <Form> (947)
Free Base

>  <CAS> (947)
1798331-92-6

>  <URL> (947)
http://www.selleckchem.com/products/qx77.html

$$$$

csChFnd80/12162516152D

 38 41  0  0  0  0  0  0  0  0999 V2000
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   14.1200    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9821    0.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8795    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3976    2.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1740    4.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  5 10  2  0  0  0  0
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 31 38  1  0  0  0  0
M  END
>  <Mol_ID> (948)
993

>  <Formula> (948)
C30H28O8

>  <MolWeight> (948)
516.53852

>  <Cat> (948)
S7862

>  <Name> (948)
Rottlerin

>  <Synonyms> (948)
Mallotoxin, NSC 56346, NSC 94525

>  <Target> (948)
PKC

>  <Form> (948)
Free Base

>  <CAS> (948)
82-08-6

>  <URL> (948)
http://www.selleckchem.com/products/rottlerin.html

$$$$

csChFnd80/12162516152D

 32 37  0  0  0  0  0  0  0  0999 V2000
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    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23  3  1  0  0  0  0
 23 24  1  0  0  0  0
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 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (949)
994

>  <Formula> (949)
C21H25F2N7O2

>  <MolWeight> (949)
445.4657064

>  <Cat> (949)
S8784

>  <Name> (949)
PQR620

>  <Synonyms> (949)
N/A

>  <Target> (949)
mTOR

>  <Form> (949)
Free Base

>  <CAS> (949)
1927857-56-4

>  <URL> (949)
http://www.selleckchem.com/products/pqr620.html

$$$$

csChFnd80/12162516152D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (950)
996

>  <Formula> (950)
C19H11ClN3NaO2

>  <MolWeight> (950)
371.75231

>  <Cat> (950)
S0707

>  <Name> (950)
Silmitasertib (CX-4945)?sodium salt

>  <Synonyms> (950)
CX-4945 sodium salt

>  <Target> (950)
Casein Kinase

>  <Form> (950)
sodium

>  <CAS> (950)
1309357-15-0

>  <URL> (950)
http://www.selleckchem.com/products/silmitasertib-sodium-salt.html

$$$$

csChFnd80/12162516152D

 32 34  0  0  0  0  0  0  0  0999 V2000
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    3.8325    5.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5137    4.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
M  END
>  <Mol_ID> (951)
997

>  <Formula> (951)
C22H22F3N3O4

>  <MolWeight> (951)
449.4229896

>  <Cat> (951)
S0709

>  <Name> (951)
Tubastatin A TFA

>  <Synonyms> (951)
Tubastatin A trifluoroacetate salt

>  <Target> (951)
Apoptosis related,Autophagy,HDAC

>  <Form> (951)
trifluoroacetate

>  <CAS> (951)
1239262-52-2

>  <URL> (951)
http://www.selleckchem.com/products/tubastatin-a-tfa.html

$$$$

csChFnd80/12162516152D

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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 19 17  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 20  1  0  0  0  0
 21 27  2  0  0  0  0
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 30 31  1  0  0  0  0
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M  END
>  <Mol_ID> (952)
998

>  <Formula> (952)
C23H15F8N3OS

>  <MolWeight> (952)
533.4369256

>  <Cat> (952)
S0819

>  <Name> (952)
BL-918

>  <Synonyms> (952)
N/A

>  <Target> (952)
ULK

>  <Form> (952)
free base

>  <CAS> (952)
2101517-69-3

>  <URL> (952)
http://www.selleckchem.com/products/bl-918.html

$$$$

csChFnd80/12162516152D

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  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
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 10 12  1  0  0  0  0
  5 10  1  0  0  0  0
 14 15  1  0  0  0  0
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 19 20  1  0  0  0  0
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  9 14  1  0  0  0  0
M  END
>  <Mol_ID> (953)
999

>  <Formula> (953)
C18H21N3OS

>  <MolWeight> (953)
327.44384

>  <Cat> (953)
S2176

>  <Name> (953)
Tenovin-3

>  <Synonyms> (953)
N/A

>  <Target> (953)
p53,Sirtuin

>  <Form> (953)
free base

>  <CAS> (953)
1011301-27-1

>  <URL> (953)
http://www.selleckchem.com/products/tenovin-3.html

$$$$

csChFnd80/12162516152D

 32 37  0  0  0  0  0  0  0  0999 V2000
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 25 26  1  0  0  0  0
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M  END
>  <Mol_ID> (954)
1000

>  <Formula> (954)
C26H34O6

>  <MolWeight> (954)
442.54456

>  <Cat> (954)
S3224

>  <Name> (954)
Cinobufagin

>  <Synonyms> (954)
Cinobufagine

>  <Target> (954)
Akt,Apoptosis related,ATM/ATR,Bcl-2,Caspase,CDK,Chk,PI3K

>  <Form> (954)
free base

>  <CAS> (954)
470-37-1

>  <URL> (954)
http://www.selleckchem.com/products/cinobufagin.html

$$$$

csChFnd80/12162516152D

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    1.2082    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   11.1757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 10  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (955)
1001

>  <Formula> (955)
C17H18O4

>  <MolWeight> (955)
286.32242

>  <Cat> (955)
S3241

>  <Name> (955)
Loureirin A

>  <Synonyms> (955)
N/A

>  <Target> (955)
Akt,PI3K

>  <Form> (955)
free base

>  <CAS> (955)
119425-89-7

>  <URL> (955)
http://www.selleckchem.com/products/loureirin-a.html

$$$$

csChFnd80/12162516152D

 34 36  0  0  0  0  0  0  0  0999 V2000
    7.2746   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
 13 14  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 28  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 31  1  0  0  0  0
 24 27  1  0  0  0  0
 13 21  1  0  0  0  0
  7 13  1  0  0  0  0
  2  3  1  0  0  0  0
  1 34  1  0  0  0  0
M  END
>  <Mol_ID> (956)
1002

>  <Formula> (956)
C27H33ClN2O4

>  <MolWeight> (956)
485.01492

>  <Cat> (956)
S6760

>  <Name> (956)
LM22B-10

>  <Synonyms> (956)
N/A

>  <Target> (956)
Akt,ERK,Trk receptor

>  <Form> (956)
free base

>  <CAS> (956)
342777-54-2

>  <URL> (956)
http://www.selleckchem.com/products/lm2b-10.html

$$$$

csChFnd80/12162516152D

 33 38  0  0  0  0  0  0  0  0999 V2000
    7.7960    0.8959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7041    8.9928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6041   10.2053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1267    1.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4574    1.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8924    0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6917    2.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3218    2.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6268    3.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    4.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1918    5.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8219    5.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2041    7.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6041    7.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3041    8.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  2  0  0  0  0
  3 19  1  0  0  0  0
  4 17  1  0  0  0  0
  4 22  2  0  0  0  0
  5 24  1  0  0  0  0
  5 30  2  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (957)
1003

>  <Formula> (957)
C27H24N6

>  <MolWeight> (957)
432.51966

>  <Cat> (957)
S6811

>  <Name> (957)
Miransertib (ARQ-092)

>  <Synonyms> (957)
N/A

>  <Target> (957)
Akt

>  <Form> (957)
free base

>  <CAS> (957)
1313881-70-7

>  <URL> (957)
http://www.selleckchem.com/products/miransertib.html

$$$$

csChFnd80/12162516152D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    2.2373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9373   10.0523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3760    7.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
>  <Mol_ID> (958)
1004

>  <Formula> (958)
C15H18Cl2N2O2S

>  <MolWeight> (958)
361.28662

>  <Cat> (958)
S6847

>  <Name> (958)
ML-9 HCl

>  <Synonyms> (958)
ML-9 hydrochloride

>  <Target> (958)
Akt,Autophagy,Calcium Channel,MLCK

>  <Form> (958)
hydrochloride

>  <CAS> (958)
105637-50-1

>  <URL> (958)
http://www.selleckchem.com/products/ml-9-hcl.html

$$$$

csChFnd80/12162516152D

 37 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207   14.6733    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   13.2757    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   14.6733    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   13.2757    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4264    0.7559    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 16 18  2  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
 22 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 22  1  0  0  0  0
 25 33  1  0  0  0  0
 24 34  1  0  0  0  0
 30 35  1  0  0  0  0
 29 36  1  0  0  0  0
M  END
>  <Mol_ID> (959)
1005

>  <Formula> (959)
C28H23Cl5N2O2

>  <MolWeight> (959)
596.75942

>  <Cat> (959)
S6851

>  <Name> (959)
RA-190

>  <Synonyms> (959)
N/A

>  <Target> (959)
Autophagy,p53,Proteasome

>  <Form> (959)
free base

>  <CAS> (959)
1617495-03-0

>  <URL> (959)
http://www.selleckchem.com/products/ra-190.html

$$$$

csChFnd80/12162516152D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  3  9  2  0  0  0  0
M  END
>  <Mol_ID> (960)
1006

>  <Formula> (960)
C5H6O4

>  <MolWeight> (960)
130.09874

>  <Cat> (960)
S6889

>  <Name> (960)
Monomethyl Fumarate

>  <Synonyms> (960)
MMF, Monomethylfumarate, Fumaric acid monomethyl ester, Methyl hydrogen fumarate

>  <Target> (960)
Apoptosis related,Autophagy,GPR

>  <Form> (960)
free base

>  <CAS> (960)
2756-87-8

>  <URL> (960)
http://www.selleckchem.com/products/monomethyl-fumarate.html

$$$$

csChFnd80/12162516152D

 31 35  0  0  0  0  0  0  0  0999 V2000
    5.2302    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    6.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    5.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9118    7.2291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8675    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0800    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2924    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5048    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7173    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5048    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9297    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7173    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1421    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1421    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3546    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5670    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5670    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3546    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7794    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
  8 16  2  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (961)
1007

>  <Formula> (961)
C23H24FN5O2

>  <MolWeight> (961)
421.4673632

>  <Cat> (961)
S7321

>  <Name> (961)
FIPI

>  <Synonyms> (961)
5-Fluoro-2-indolyl deschlorohalopemide

>  <Target> (961)
Phospholipase (e.g. PLA)

>  <Form> (961)
free base

>  <CAS> (961)
939055-18-2

>  <URL> (961)
http://www.selleckchem.com/products/fipi.html

$$$$

csChFnd80/12162516152D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1868    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1868    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2844    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514    3.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8313    5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0917    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1049    2.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3104    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3116    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5246    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.0990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5246    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9445    0.0012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 10 19  2  0  0  0  0
 10 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  3  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (962)
1008

>  <Formula> (962)
C18H12ClF2N5O3S

>  <MolWeight> (962)
451.8343864

>  <Cat> (962)
S8929

>  <Name> (962)
GCN2iB

>  <Synonyms> (962)
N/A

>  <Target> (962)
Serine/threonin kinase

>  <Form> (962)
free base

>  <CAS> (962)
2183470-12-2

>  <URL> (962)
http://www.selleckchem.com/products/gcn2ib.html

$$$$

csChFnd80/12162516152D

 21 20  0  0  0  0  0  0  0  0999 V2000
   10.9120    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    8.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (963)
1009

>  <Formula> (963)
C18H32O3

>  <MolWeight> (963)
296.44488

>  <Cat> (963)
S9611

>  <Name> (963)
ABTL-0812

>  <Synonyms> (963)
¦Á-Hydroxylinoleic acid

>  <Target> (963)
Akt,Autophagy,mTOR,ROS

>  <Form> (963)
free base

>  <CAS> (963)
57818-44-7

>  <URL> (963)
http://www.selleckchem.com/products/abtl-0812.html

$$$$

csChFnd80/12162516152D

152158  0  0  0  0  0  0  0  0999 V2000
   13.3368   16.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   16.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.8986   28.5849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9747    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   14.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   18.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   18.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5530   17.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   20.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0318   18.4036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   20.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8471   22.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8832   22.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (964)
1010

>  <Formula> (964)
C97H144FN33O19S2

>  <MolWeight> (964)
2159.5193632

>  <Cat> (964)
S9665

>  <Name> (964)
Motixafortide (BL-8040)

>  <Synonyms> (964)
BKT140, TF 14016, 4-fluorobenzoyl, 4F-benzoyl-TN14003, T140

>  <Target> (964)
Apoptosis related,Bcl-2,CDK,CXCR,ERK,MicroRNA

>  <Form> (964)
free base

>  <CAS> (964)
664334-36-5

>  <URL> (964)
http://www.selleckchem.com/products/motixafortide-bl-8040-.html

$$$$

csChFnd80/12162516152D

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  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 22 24  1  1  0  0  0
 20 25  1  1  0  0  0
 11 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 11  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
>  <Mol_ID> (965)
1011

>  <Formula> (965)
C21H25N5O2

>  <MolWeight> (965)
379.4555

>  <Cat> (965)
S9694

>  <Name> (965)
MLi-2

>  <Synonyms> (965)
N/A

>  <Target> (965)
LRRK2

>  <Form> (965)
free base

>  <CAS> (965)
1627091-47-7

>  <URL> (965)
http://www.selleckchem.com/products/mli-2.html

$$$$
2-[[1-(3-Fluorophenyl)-4,5-dihydro-4-oxo-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thi...
csChFnd80/12162516152D

 24 26  0  0  0  0  0  0  0  0999 V2000
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    3.8500    2.6674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8697    2.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 15 18  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
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 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (966)
1012

>  <Formula> (966)
C15H14FN5O2S

>  <MolWeight> (966)
347.3673632

>  <Cat> (966)
E1345

>  <Name> (966)
HS148

>  <Synonyms> (966)
DAPK3 inhibitor HS148

>  <Target> (966)
DAPK

>  <Form> (966)
Free base

>  <CAS> (966)
1892595-16-2

>  <URL> (966)
https://www.selleckchem.com/products/hs148.html

$$$$
0Chemicalbook1325721-55-8.MOL
csChFnd80/12162516152D

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  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  3  2  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9  4  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 18  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (967)
1013

>  <Formula> (967)
C21H20F3N5O3S

>  <MolWeight> (967)
479.4754096

>  <Cat> (967)
E1339

>  <Name> (967)
HPPE

>  <Target> (967)
Nrf2

>  <Form> (967)
free base

>  <CAS> (967)
1325721-55-8

>  <URL> (967)
https://www.selleckchem.com/products/hppe.html

$$$$
3-Thiophenamine, 4-[(4-chlorophenyl)sulfonyl]tetrahydro-N-(2-methylpropyl)-, ...
csChFnd80/12162516152D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.3103    4.0865    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1 17  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  9 16  2  0  0  0  0
 10 16  2  0  0  0  0
 11 22  1  0  0  0  0
 12  1  1  1  0  0  0
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 13  4  1  6  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (968)
1014

>  <Formula> (968)
C14H20ClNO4S2

>  <MolWeight> (968)
365.8959

>  <Cat> (968)
E1220

>  <Name> (968)
CBR-470-1

>  <Target> (968)
phosphoglycerate kinase

>  <Form> (968)
free base

>  <CAS> (968)
2416095-06-0

>  <URL> (968)
https://www.selleckchem.com/products/cbr-470-1.html

$$$$
1414963-82-8.MOL
csChFnd80/12162516152D

 21 23  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (969)
1015

>  <Formula> (969)
C13H11N5O3

>  <MolWeight> (969)
285.25814

>  <Cat> (969)
E0441

>  <Name> (969)
NK-252

>  <Target> (969)
Nrf2

>  <Form> (969)
free base

>  <CAS> (969)
1414963-82-8

>  <URL> (969)
https://www.selleckchem.com/products/nk-252.html

$$$$
9-Octadecenoic acid, 2,5-dioxo-3-sulfo-1-pyrrolidinyl ester, sodium salt (1:1)
csChFnd80/12162516152D

 32 31  0  0  0  0  0  0  0  0999 V2000
    6.8342    4.8722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1680    4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5017    4.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1680    2.5621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8354    4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1690    4.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5029    4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8365    4.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1702    4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5039    4.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8377    4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1714    4.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5050    4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8387    4.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1725    4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5062    4.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8399    4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1735    4.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5074    4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8410    4.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7735    6.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4840    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5316    3.7450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6927    5.2766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3706    2.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5005    4.1022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0937    4.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3396    2.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631    3.5841    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8331    2.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4205    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  3  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 28  2  0  0  0  0
 22 29  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 30  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
M  CFW  11 B_NG_STER 3
M  END
>  <Mol_ID> (970)
1016

>  <Formula> (970)
C22H37NNaO7S

>  <MolWeight> (970)
482.58645

>  <Cat> (970)
E2988

>  <Name> (970)
Sulfosuccinimidyl oleate sodium

>  <Target> (970)
Mitophagy

>  <Form> (970)
Sodium 

>  <CAS> (970)
1212012-37-7

>  <URL> (970)
https://www.selleckchem.com/products/sulfosuccinimidyl-oleate-sodium.html

$$$$
7-[(2,3-Dichlorophenyl)(2-pyridinylamino)methyl]-8-quinolinol
csChFnd80/12162516152D

 27 30  0  0  0  0  0  0  0  0999 V2000
    5.3900    5.3347    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6200    6.6685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    8.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    2.6674    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    8.0021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.3347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3  7  1  0  0  0  0
  4 17  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (971)
1017

>  <Formula> (971)
C21H15Cl2N3O

>  <MolWeight> (971)
396.2693

>  <Cat> (971)
E1537

>  <Name> (971)
MMRi62

>  <Target> (971)
MDM2/MDMX

>  <Form> (971)
Free base

>  <CAS> (971)
352693-80-2

>  <URL> (971)
https://www.selleckchem.com/products/mmri62.html

$$$$
N1-(1H-Benzimidazol-2-ylmethyl)-N1-[(8S)-5,6,7,8-tetrahydro-8-quinolinyl]-1,4...
csChFnd80/12162516152D

 26 29  0  0  1  0  0  0  0  0999 V2000
    4.6201    6.6685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    6.6685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3101    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    9.3360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101   10.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   10.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8352    6.7563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8352    9.2482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3000    7.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3000    8.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6336    6.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6336    9.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9673    7.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9673    8.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  1  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
>  <Mol_ID> (972)
1018

>  <Formula> (972)
C21H27N5

>  <MolWeight> (972)
349.47258

>  <Cat> (972)
E1318

>  <Name> (972)
Mavorixafor

>  <Synonyms> (972)
AMD-070

>  <Target> (972)
CXCR

>  <Form> (972)
Free base

>  <CAS> (972)
558447-26-0

>  <URL> (972)
https://www.selleckchem.com/products/mavorixafor.html

$$$$
>  <Mol_ID> (973)
1019

>  <Cat> (973)
E1141

>  <Name> (973)
KI696

>  <Target> (973)
NRF2

>  <Form> (973)
free base

>  <CAS> (973)
1799974-70-1

>  <URL> (973)
https://www.selleckchem.com/products/ki696.html

$$$$
