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csChFnd80/05201910052D

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wz8040.cdx
csChFnd80/05201910052D

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M  END
>  <Mol_ID> (4)
249

>  <Formula> (4)
C24H23ClFN5O2

>  <MolWeight> (4)
467.9231232

>  <Cat> (4)
S1392

>  <Name> (4)
Pelitinib (EKB-569)

>  <Synonyms> (4)
WAY-EKB 569

>  <Target> (4)
EGFR

>  <Form> (4)
Free Base

>  <CAS> (4)
257933-82-7

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

$$$$
ALLI (orlistat).cdx
csChFnd80/05201910052D

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M  END
>  <Mol_ID> (5)
379

>  <Formula> (5)
C29H53NO5

>  <MolWeight> (5)
495.73482

>  <Cat> (5)
S1629

>  <Name> (5)
Orlistat (Alli, Xenical)

>  <Synonyms> (5)
Tetrahydrolipstatin

>  <Target> (5)
Lipase

>  <Form> (5)
Free Base

>  <CAS> (5)
96829-58-2

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

$$$$
PCI-32765.cdx
csChFnd80/05201910052D

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>  <Mol_ID> (6)
702

>  <Formula> (6)
C25H24N6O2

>  <MolWeight> (6)
440.49706

>  <Cat> (6)
S2680

>  <Name> (6)
PCI-32765 (Ibrutinib)

>  <Synonyms> (6)
N/A

>  <Target> (6)
Src

>  <Form> (6)
Free Base

>  <CAS> (6)
936563-96-1

>  <URL> (6)
http://www.selleckchem.com/products/pci-32765.html

$$$$
Dimethyl Fumarate.cdx
csChFnd80/05201910052D

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M  END
>  <Mol_ID> (7)
819

>  <Formula> (7)
C6H8O4

>  <MolWeight> (7)
144.12532

>  <Cat> (7)
S2586 

>  <Name> (7)
Dimethyl Fumarate

>  <Synonyms> (7)
N/A

>  <Target> (7)
Others

>  <Form> (7)
Free Base

>  <CAS> (7)
624-49-7

>  <URL> (7)
http://www.selleckchem.com/products/dimethyl-Fumarate.html

$$$$
PF3845.cdx
csChFnd80/05201910052D

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>  <Mol_ID> (8)
823

>  <Formula> (8)
C24H23F3N4O2

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>  <Cat> (8)
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PF-3845

>  <Synonyms> (8)
N/A

>  <Target> (8)
FAAH

>  <Form> (8)
Free Base

>  <CAS> (8)
1196109-52-0

>  <URL> (8)
http://www.selleckchem.com/products/pf-3845.html

$$$$
PF299804.cdx
csChFnd80/05201910052D

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   10.9313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7474    4.2185    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
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  5  7  2  0  0  0  0
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  8  9  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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 16 13  1  0  0  0  0
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 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 14 23  1  0  0  0  0
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 13  6  1  0  0  0  0
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M  END
>  <Mol_ID> (9)
854

>  <Formula> (9)
C24H25ClFN5O2

>  <MolWeight> (9)
469.9390032

>  <Cat> (9)
S2727

>  <Name> (9)
Dacomitinib (PF299804, PF-00299804)

>  <Synonyms> (9)
N/A

>  <Target> (9)
EGFR

>  <Form> (9)
Free Base

>  <CAS> (9)
1110813-31-4

>  <URL> (9)
http://www.selleckchem.com/products/pf299804.html

$$$$
AST-1306.cdx
csChFnd80/05201910052D

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M  END
>  <Mol_ID> (10)
970

>  <Formula> (10)
C31H26ClFN4O5S

>  <MolWeight> (10)
621.0783432

>  <Cat> (10)
S2185

>  <Name> (10)
AST-1306

>  <Synonyms> (10)
N/A

>  <Target> (10)
EGFR

>  <Form> (10)
Mesylate

>  <CAS> (10)
1050500-29-2

>  <URL> (10)
http://www.selleckchem.com/products/ast-1306.html

$$$$
PMSF.cdx
csChFnd80/05201910052D

 11 11  0  0  0  0  0  0  0  0999 V2000
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  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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  1  6  2  0  0  0  0
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  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (11)
994

>  <Formula> (11)
C7H7FO2S

>  <MolWeight> (11)
174.1926832

>  <Cat> (11)
S3025 

>  <Name> (11)
PMSF (Phenylmethylsulfonyl Fluoride)

>  <Synonyms> (11)
N/A 

>  <Target> (11)
Serine Protease,Cysteine Protease

>  <Form> (11)
Free Base

>  <CAS> (11)
329-98-6

>  <URL> (11)
http://www.selleckchem.com/products/pmsf-phenylmethylsulfonyl-fluoride.html

$$$$
vildagliptin.cdx
csChFnd80/05201910052D

 22 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (12)
1014

>  <Formula> (12)
C17H25N3O2

>  <MolWeight> (12)
303.3993

>  <Cat> (12)
S3033

>  <Name> (12)
Vildagliptin (LAF-237)

>  <Synonyms> (12)
Galvus 

>  <Target> (12)
DPP-4

>  <Form> (12)
Free Base

>  <CAS> (12)
274901-16-5

>  <URL> (12)
http://www.selleckchem.com/products/vildagliptin-laf-237.html

$$$$
Triflusal.cdx
csChFnd80/05201910052D

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M  END
>  <Mol_ID> (13)
1062

>  <Formula> (13)
C10H7F3O4

>  <MolWeight> (13)
248.1553896

>  <Cat> (13)
S3200

>  <Name> (13)
Triflusal

>  <Synonyms> (13)
N/A 

>  <Target> (13)
COX

>  <Form> (13)
Free Base

>  <CAS> (13)
322-79-2

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

$$$$
Tideglusib.cdx
csChFnd80/05201910052D

 24 27  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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 10 11  2  0  0  0  0
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  4  8  1  0  0  0  0
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 19 24  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
>  <Mol_ID> (14)
1069

>  <Formula> (14)
C19H14N2O2S

>  <MolWeight> (14)
334.39166

>  <Cat> (14)
S2823

>  <Name> (14)
Tideglusib

>  <Synonyms> (14)
N/A 

>  <Target> (14)
GSK-3

>  <Form> (14)
Free Base

>  <CAS> (14)
865854-05-3 

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

$$$$
carfilzomib(PR-171).cdx
csChFnd80/05201910052D

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M  END
>  <Mol_ID> (15)
1073

>  <Formula> (15)
C40H57N5O7

>  <MolWeight> (15)
719.90988

>  <Cat> (15)
S2853

>  <Name> (15)
Carfilzomib (PR-171)

>  <Synonyms> (15)
N/A 

>  <Target> (15)
Proteasome

>  <Form> (15)
Free Base

>  <CAS> (15)
868540-17-4

>  <URL> (15)
http://www.selleckchem.com/products/carfilzomib-pr-171.html

$$$$

csChFnd80/05201910052D

 25 29  0  0  0  0  0  0  0  0999 V2000
    0.7000    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.0158    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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 10  6  1  0  0  0  0
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M  END
>  <Mol_ID> (16)
1182

>  <Formula> (16)
C18H25N3O2

>  <MolWeight> (16)
315.41

>  <Cat> (16)
S1540

>  <Name> (16)
Saxagliptin (BMS-477118,Onglyza)

>  <Synonyms> (16)
N/A

>  <Target> (16)
DPP-4

>  <Form> (16)
Free Base

>  <CAS> (16)
361442-04-8

>  <URL> (16)
http://www.selleckchem.com/products/Saxagliptin(Onglyza).html

$$$$
Phenoxybenzamine hydrochloride.cdx
csChFnd80/05201910052D

 22 22  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
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  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
  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
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (17)
1224

>  <Formula> (17)
C18H23Cl2NO

>  <MolWeight> (17)
340.28732

>  <Cat> (17)
S2499

>  <Name> (17)
Phenoxybenzamine HCl

>  <Synonyms> (17)
N/A

>  <Target> (17)
Androgen Receptor

>  <Form> (17)
HCl

>  <CAS> (17)
63-92-3

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

$$$$
Sulbactam sodium.cdx
csChFnd80/05201910052D

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    3.7180    3.6175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533    3.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3865    0.3849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7079    4.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    4.2451    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.1728   10.6403    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.3469    5.9551    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  1  1  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  4  1  0  0  0  0
  1  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  3 11  1  1  0  0  0
  5 12  2  0  0  0  0
  5 13  2  0  0  0  0
  7 14  1  6  0  0  0
  7 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (18)
1228

>  <Formula> (18)
C8H10NNaO5S

>  <MolWeight> (18)
255.22347

>  <Cat> (18)
S2551

>  <Name> (18)
Sulbactam sodium (Unasyn)

>  <Synonyms> (18)
N/A

>  <Target> (18)
Antifection

>  <Form> (18)
Sodium  salt

>  <CAS> (18)
69388-84-7

>  <URL> (18)
http://www.selleckchem.com/products/sulbactam-sodium-unasyn.html

$$$$
aspirin.cdx
csChFnd80/05201910052D

 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
    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
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    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6458    2.8073    0.0000 O   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
    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
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  5  6  2  0  0  0  0
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 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (19)
1236

>  <Formula> (19)
C9H8O4

>  <MolWeight> (19)
180.15742

>  <Cat> (19)
S3017

>  <Name> (19)
Aspirin (Acetylsalicylic acid)

>  <Synonyms> (19)
N/A

>  <Target> (19)
COX

>  <Form> (19)
Free Base

>  <CAS> (19)
50-78-2

>  <URL> (19)
http://www.selleckchem.com/products/aspirin-acetylsalicylic-acid.html

$$$$
JNK-IN-8.cdx
csChFnd80/05201910052D

 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
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    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
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   11.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  1  0  0  0  0
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 13 14  2  0  0  0  0
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 10 15  2  0  0  0  0
 17 18  1  0  0  0  0
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 17 22  2  0  0  0  0
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 19 24  1  0  0  0  0
 16 17  1  0  0  0  0
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 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> (20)
1280

>  <Formula> (20)
C29H29N7O2

>  <MolWeight> (20)
507.58626

>  <Cat> (20)
S4901

>  <Name> (20)
JNK-IN-8

>  <Synonyms> (20)
N/A

>  <Target> (20)
Free Base

>  <Form> (20)
Free Base

>  <CAS> (20)
1410880-22-6

>  <URL> (20)
http://www.selleckchem.com/products/jnk-in-8.html

$$$$
S4246.cdx
csChFnd80/05201910052D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.5079    5.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    4.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649    3.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670    2.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9325    5.0752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.6501    6.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5344    4.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    2.3333    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 R   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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  9  7  1  0  0  0  0
  8 10  1  1  0  0  0
A   12
relative stereochemistry
M  END
>  <Mol_ID> (21)
1451

>  <Formula> (21)
C9H12ClNR

>  <MolWeight> (21)
169.65128

>  <Cat> (21)
S4246

>  <Name> (21)
Tranylcypromine (2-PCPA) HCl

>  <Synonyms> (21)
N/A

>  <Target> (21)
MAO

>  <Form> (21)
Hydrochloride

>  <CAS> (21)
4548-34-9

>  <URL> (21)
http://www.selleckchem.com/products/tranylcypromine-2-pcpa-hcl.html

$$$$
BIBW2992 (Afatinib).cdx
csChFnd80/05201910052D

 34 37  0  0  0  0  0  0  0  0999 V2000
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   14.0000    7.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1000    8.2779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 29 34  1  0  0  0  0
 26 27  1  0  0  0  0
 13 26  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
>  <Mol_ID> (22)
1528

>  <Formula> (22)
C24H25ClFN5O3

>  <MolWeight> (22)
485.9384032

>  <Cat> (22)
S1011

>  <Name> (22)
Afatinib (BIBW2992)

>  <Synonyms> (22)
N/A

>  <Target> (22)
EGFR

>  <Form> (22)
Free Base

>  <CAS> (22)
439081-18-2

>  <URL> (22)
http://www.selleckchem.com/products/BIBW2992.html

$$$$
S4586 4-Chloro-DL-phenylalanine.cdx
csChFnd80/05201910052D

 13 13  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (23)
1622

>  <Formula> (23)
C9H10ClNO2

>  <MolWeight> (23)
199.6342

>  <Cat> (23)
S4586

>  <Name> (23)
4-Chloro-DL-phenylalanine

>  <Synonyms> (23)
Fenclonine, PCPA, CP-10188

>  <Target> (23)
Hydroxylase

>  <Form> (23)
Free Base

>  <CAS> (23)
7424-00-2

>  <URL> (23)
http://www.selleckchem.com/products/4-chloro-dl-phenylalanine.html

$$$$
S4610 Mebendazole.cdx
csChFnd80/05201910052D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2453    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5933    2.5145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5754    0.2465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0401    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4104    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8104    1.3697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    4.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5093    2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9104    2.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8098    3.7918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6101    3.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7946    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  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 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
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (24)
1644

>  <Formula> (24)
C16H13N3O3

>  <MolWeight> (24)
295.29272

>  <Cat> (24)
S4610

>  <Name> (24)
Mebendazole

>  <Synonyms> (24)
Vermox, Telmin, Pantelmin, Mebenvet

>  <Target> (24)
Antifection

>  <Form> (24)
Free Base

>  <CAS> (24)
31431-39-7

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

$$$$
Pantoprazole.cdx
csChFnd80/05201910052D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810    1.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2039    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810    3.5533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8182    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.7255    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    2.4207    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   10.2966    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2966    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6966    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7966    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4966    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7966    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6991    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4942    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8942    3.6331    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  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (25)
1714

>  <Formula> (25)
C16H15F2N3O4S

>  <MolWeight> (25)
383.3698064

>  <Cat> (25)
S2105

>  <Name> (25)
Pantoprazole (Protonix)

>  <Synonyms> (25)
N/A

>  <Target> (25)
Proton Pump

>  <Form> (25)
Free Base

>  <CAS> (25)
102625-70-7

>  <URL> (25)
http://www.selleckchem.com/products/pantoprazole-protonix.html

$$$$
S3692 N-Ethylmaleimide.cdx
csChFnd80/05201910052D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4560    2.0987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325    2.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871    2.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    4.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    4.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158    2.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662    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  1  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  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (26)
1755

>  <Formula> (26)
C6H7NO2

>  <MolWeight> (26)
125.12528

>  <Cat> (26)
S3692

>  <Name> (26)
N-Ethylmaleimide (NEM)

>  <Synonyms> (26)
N/A

>  <Target> (26)
cysteine peptidases

>  <Form> (26)
free base

>  <CAS> (26)
128-53-0

>  <URL> (26)
http://www.selleckchem.com/products/n-ethylmaleimide-nem.html

$$$$
S3732 Avibactam sodium.cdx
csChFnd80/05201910052D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.6123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.3123    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.8498    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6374    0.5124    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    3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120    5.3647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145    1.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4044    2.5401    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145    3.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3944    1.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3944    3.5301    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9612    3.5679    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.5498    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  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  1  1  0  0  0  0
  1  6  1  1  0  0  0
  7  6  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 10  1  0  0  0  0
  3 18  1  1  0  0  0
  2 19  1  0  0  0  0
 19  3  1  0  0  0  0
M  END
>  <Mol_ID> (27)
1783

>  <Formula> (27)
C7H10N3NaO6S

>  <MolWeight> (27)
287.22557

>  <Cat> (27)
S3732

>  <Name> (27)
Avibactam sodium

>  <Synonyms> (27)
AVE-1330A, NXL104

>  <Target> (27)
 ¦Â-lactamase

>  <Form> (27)
sodium salt

>  <CAS> (27)
1192491-61-4

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

$$$$
S3678 PTP Inhibitor II.cdx
csChFnd80/05201910052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.9000    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
    4.2000    0.0000    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
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    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
    7.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 O   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
  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
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  9  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
M  END
>  <Mol_ID> (28)
1872

>  <Formula> (28)
C9H9BrO2

>  <MolWeight> (28)
229.07056

>  <Cat> (28)
S3678

>  <Name> (28)
PTP Inhibitor II

>  <Synonyms> (28)
NSC 129010, 4-(Bromoacetyl)anisole

>  <Target> (28)
PTP

>  <Form> (28)
free base

>  <CAS> (28)
2632-13-5

>  <URL> (28)
http://www.selleckchem.com/products/ptp-inhibitor-2.html

$$$$
S4856 Iproniazid.cdx
csChFnd80/05201910052D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2155    2.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    4.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    4.9319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202    4.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6093    4.2504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    4.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    6.3321    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
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  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
M  END
>  <Mol_ID> (29)
2147

>  <Formula> (29)
C9H13N3O

>  <MolWeight> (29)
179.21902

>  <Cat> (29)
S4856

>  <Name> (29)
Iproniazid

>  <Synonyms> (29)
Marsilid, Iprazid

>  <Target> (29)
MAO

>  <Form> (29)
free base

>  <CAS> (29)
54-92-2

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

$$$$
Sodium Fluorophosphate.cdx
csChFnd80/05201910052D

  7  4  0  0  0  0  0  0  0  0999 V2000
    3.8538    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538    2.7966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2605    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4639    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3582    1.3983    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.9582    1.3983    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
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (30)
2294

>  <Formula> (30)
FNa2O3P

>  <MolWeight> (30)
143.9499042

>  <Cat> (30)
S4013

>  <Name> (30)
Sodium Monofluorophosphate

>  <Synonyms> (30)
Sodium Fluorophosphate

>  <Target> (30)
Others
phosphatase

>  <Form> (30)
Disodium salt

>  <CAS> (30)
10163-15-2

>  <URL> (30)
http://www.selleckchem.com/products/sodium-monofluorophosphate.html

$$$$
Zebularine.cdx
csChFnd80/05201910052D

 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
    3.7772    2.1729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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Zebularine

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N/A

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DNA Methyltransferase

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Free Base

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654065

>  <URL> (31)
https://www.selleckchem.com/products/zebularine.html

$$$$
GSK3787.cdx
csChFnd80/05201910052D

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PPAR

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Free Base

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188591-46-0

>  <URL> (32)
https://www.selleckchem.com/products/gsk3787.html

$$$$
Neratinib.cdx
csChFnd80/05201910052D

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Neratinib (HKI-272)

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N/A 

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HER2, EGFR

>  <Form> (33)
Free Base

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698387-09-6

>  <URL> (33)
http://www.selleckchem.com/products/Neratinib(HKI-272).html

$$$$
PD168393.cdx
csChFnd80/05201910052D

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N/A

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EGFR

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Free Base

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194423-15-9

>  <URL> (34)
https://www.selleckchem.com/products/pd168393.html

$$$$
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>  <Mol_ID> (39)
2661

>  <Formula> (39)
C17H30N2O5

>  <MolWeight> (39)
342.4305

>  <Cat> (39)
S7393 

>  <Name> (39)
E-64d(Aloxistatin,Loxistatin£©

>  <Synonyms> (39)
E-64d

>  <Target> (39)
Cysteine Protease

>  <Form> (39)
Free Base

>  <CAS> (39)
88321-09-9

>  <URL> (39)
http://www.selleckchem.com/products/Aloxistatin.html

$$$$
E-64c (Loxistatin Acid).cdx
csChFnd80/05201910052D

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>  <Mol_ID> (40)
2693

>  <Formula> (40)
C15H26N2O5

>  <MolWeight> (40)
314.37734

>  <Cat> (40)
S7392

>  <Name> (40)
Loxistatin Acid (E-64C)

>  <Synonyms> (40)
NSC 694279, EP 475

>  <Target> (40)
Cysteine Protease

>  <Form> (40)
Free Base

>  <CAS> (40)
76684-89-4

>  <URL> (40)
http://www.selleckchem.com/products/loxistatin-acid-e-64c.html

$$$$
LM-3093 AZD9291.cdx
csChFnd80/05201910052D

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>  <Mol_ID> (41)
2701

>  <Formula> (41)
C28H33N7O2

>  <MolWeight> (41)
499.60732

>  <Cat> (41)
S7297

>  <Name> (41)
AZD9291

>  <Synonyms> (41)
N/A

>  <Target> (41)
EGFR

>  <Form> (41)
Free Base

>  <CAS> (41)
1421373-65-0

>  <URL> (41)
http://www.selleckchem.com/products/azd9291.html

$$$$
Z-FA-FMK.cdx
csChFnd80/05201910052D

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>  <Mol_ID> (42)
2710

>  <Formula> (42)
C21H23FN2O4

>  <MolWeight> (42)
386.4167232

>  <Cat> (42)
S7391

>  <Name> (42)
Z-FA-FMK

>  <Synonyms> (42)
N/A

>  <Target> (42)
Cysteine Protease

>  <Form> (42)
Free Base

>  <CAS> (42)
197855-65-5

>  <URL> (42)
http://www.selleckchem.com/products/z-fa-fmk.html

$$$$
Darapladib.cdx
csChFnd80/05201910052D

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   15.7662    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9787    3.3124    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
  3  4  1  0  0  0  0
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 28 30  1  0  0  0  0
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 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
M  END
>  <Mol_ID> (43)
2722

>  <Formula> (43)
C36H38F4N4O2S

>  <MolWeight> (43)
666.7711328

>  <Cat> (43)
S7520

>  <Name> (43)
Darapladib (SB-480848)

>  <Synonyms> (43)
N/A

>  <Target> (43)
Phospholipase (e.g. PLA)

>  <Form> (43)
Free Base

>  <CAS> (43)
356057-34-6

>  <URL> (43)
http://www.selleckchem.com/products/darapladib-sb-480848.html

$$$$
PTC-209 HBr.cdx
csChFnd80/05201910052D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4220    4.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6174    2.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0593    5.3847    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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    3.6174    1.1946    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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    7.2575    3.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4794    3.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4153    4.6650    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8712    3.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8112    4.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1308    1.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0644    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8735    1.6136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5239    5.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5020    2.8100    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
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
  3  9  1  0  0  0  0
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 20 26  1  0  0  0  0
M  END
>  <Mol_ID> (44)
2727

>  <Formula> (44)
C17H14Br3N5OS

>  <MolWeight> (44)
576.10296

>  <Cat> (44)
S7539

>  <Name> (44)
PTC-209 HBr

>  <Synonyms> (44)
N/A

>  <Target> (44)
Others

>  <Form> (44)
Free Base

>  <CAS> (44)
1217022-63-3

>  <URL> (44)
http://www.selleckchem.com/products/ptc-209-hbr.html

$$$$
AEBSF hydrochloride .cdx
csChFnd80/05201910052D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    1.4000    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887    5.0820    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  1  0  0  0  0
  3  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
  7 13  2  0  0  0  0
M  END
>  <Mol_ID> (45)
2740

>  <Formula> (45)
C8H11ClFNO2S

>  <MolWeight> (45)
239.6948432

>  <Cat> (45)
S7378

>  <Name> (45)
AEBSF HCl

>  <Synonyms> (45)
N/A

>  <Target> (45)
Serine Protease

>  <Form> (45)
Hydrochloride

>  <CAS> (45)
30827-99-7

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

$$$$
MALT1 inhibitor.cdx
csChFnd80/05201910052D

 29 31  0  0  0  0  0  0  0  0999 V2000
    5.9558    3.1249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    1.2922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1102    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.5575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5102    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7199    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    0.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    1.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17  7  1  0  0  0  0
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 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (46)
2741

>  <Formula> (46)
C19H17Cl3N4O3

>  <MolWeight> (46)
455.72228

>  <Cat> (46)
S7429

>  <Name> (46)
MI-2 (MALT1 inhibitor)

>  <Synonyms> (46)
N/A

>  <Target> (46)
MALT

>  <Form> (46)
Free Base

>  <CAS> (46)
1047953-91-2

>  <URL> (46)
http://www.selleckchem.com/products/mi-2-malt1-inhibitor.html

$$$$
6H05.cdx
csChFnd80/05201910052D

 36 36  0  0  0  0  0  0  0  0999 V2000
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   21.8238    5.3193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    4.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    6.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0907    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6907    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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Rho

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Free Base

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No

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http://www.selleckchem.com/products/6h05.html

$$$$
Z-DEVD-FMK.cdx
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>  <Mol_ID> (48)
2790

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C31H42FN3O12

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S7312

>  <Name> (48)
Z-DEVD-FMK

>  <Synonyms> (48)
Caspase-3 Inhibitor

>  <Target> (48)
Caspase

>  <Form> (48)
Free Base

>  <CAS> (48)
210344-95-9

>  <URL> (48)
http://www.selleckchem.com/products/z-devd-fmk.html

$$$$
LM-3146 BAY 11-7085.cdx
csChFnd80/05201910052D

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>  <Mol_ID> (49)
2822

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>  <MolWeight> (49)
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>  <Synonyms> (49)
Bay 11-7083

>  <Target> (49)
I¦ÊB/IKK

>  <Form> (49)
Free Base

>  <CAS> (49)
196309-76-9

>  <URL> (49)
http://www.selleckchem.com/products/bay-11-7085.html

$$$$
Poziotinib (HM781-36B, NOV120101).cdx
csChFnd80/05201910052D

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>  <Mol_ID> (50)
2864

>  <Formula> (50)
C23H21Cl2FN4O3

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>  <Name> (50)
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>  <Synonyms> (50)
NOV120101

>  <Target> (50)
EGFR

>  <Form> (50)
Free Base

>  <CAS> (50)
1092364-38-9

>  <URL> (50)
http://www.selleckchem.com/products/poziotinib-hm781-36b.html

$$$$
GSK-LSD1  dihydrochloride.cdx
csChFnd80/05201910052D

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>  <Mol_ID> (51)
2895

>  <Formula> (51)
C14H22Cl2N2

>  <MolWeight> (51)
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>  <Cat> (51)
S7574

>  <Name> (51)
GSK-LSD1 2HCl

>  <Synonyms> (51)
N/A

>  <Target> (51)
Histone Demethylase

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Dihydrochloride

>  <CAS> (51)
1431368-48-7

>  <URL> (51)
http://www.selleckchem.com/products/gsk-lsd1-2hcl.html

$$$$
CL-387785.cdx
csChFnd80/05201910052D

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M  END
>  <Mol_ID> (52)
2909

>  <Formula> (52)
C18H13BrN4O

>  <MolWeight> (52)
381.22602

>  <Cat> (52)
S7557

>  <Name> (52)
CL-387785 (EKI-785)

>  <Synonyms> (52)
N/A

>  <Target> (52)
EGFR

>  <Form> (52)
Free Base

>  <CAS> (52)
194423-06-8

>  <URL> (52)
http://www.selleckchem.com/products/cl-387785-eki-785.html

$$$$
Afatinib dimaleate.cdx
csChFnd80/05201910052D

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>  <Mol_ID> (53)
2922

>  <Formula> (53)
C32H33ClFN5O11

>  <MolWeight> (53)
718.0827232

>  <Cat> (53)
S7810

>  <Name> (53)
Afatinib (BIBW2992) Dimaleate

>  <Synonyms> (53)
N/A

>  <Target> (53)
EGFR

>  <Form> (53)
Dimaleate

>  <CAS> (53)
850140-73-7

>  <URL> (53)
http://www.selleckchem.com/products/afatinib-bibw2992-dimaleate.html

$$$$
BLU9931.cdx
csChFnd80/05201910052D

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M  END
>  <Mol_ID> (54)
2987

>  <Formula> (54)
C26H22Cl2N4O3

>  <MolWeight> (54)
509.38388

>  <Cat> (54)
S7819

>  <Name> (54)
BLU9931

>  <Synonyms> (54)
N/A

>  <Target> (54)
FGFR

>  <Form> (54)
Free Base

>  <CAS> (54)
1538604-68-0

>  <URL> (54)
http://www.selleckchem.com/products/blu9931.html

$$$$
FIIN-2.cdx
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M  END
>  <Mol_ID> (55)
3047

>  <Formula> (55)
C35H38N8O4

>  <MolWeight> (55)
634.72742

>  <Cat> (55)
S7714

>  <Name> (55)
FIIN-2

>  <Synonyms> (55)
N/A

>  <Target> (55)
FGFR

>  <Form> (55)
Free Base

>  <CAS> (55)
1633044-56-0

>  <URL> (55)
http://www.selleckchem.com/products/fiin-2.html

$$$$
Fumagillin.cdx
csChFnd80/05201910052D

 34 36  0  0  0  0  0  0  0  0999 V2000
   14.5156    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (56)
3061

>  <Formula> (56)
C26H34O7

>  <MolWeight> (56)
458.54396

>  <Cat> (56)
S7784

>  <Name> (56)
Fumagillin

>  <Synonyms> (56)
N/A

>  <Target> (56)
Others

>  <Form> (56)
Free Base

>  <CAS> (56)
23110-15-8

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

$$$$
Z-VAD(OH)-FMK (Caspase Inhibitor VI).cdx
csChFnd80/05201910052D

 32 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (57)
3083

>  <Formula> (57)
C21H28FN3O7

>  <MolWeight> (57)
453.4613232

>  <Cat> (57)
S8102

>  <Name> (57)
Z-VAD(OH)-FMK

>  <Synonyms> (57)
N/A

>  <Target> (57)
Caspase

>  <Form> (57)
Free Base

>  <CAS> (57)
161401-82-7

>  <URL> (57)
http://www.selleckchem.com/products/z-vad(oh)-fmk.html

$$$$
GSK2879552.cdx
csChFnd80/05201910052D

 29 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (58)
3089

>  <Formula> (58)
C23H30Cl2N2O2

>  <MolWeight> (58)
437.4025

>  <Cat> (58)
S7796

>  <Name> (58)
GSK2879552 2HCl

>  <Synonyms> (58)
N/A

>  <Target> (58)
Histone Demethylase

>  <Form> (58)
Dihydrochloride

>  <CAS> (58)
1401966-69-5

>  <URL> (58)
http://www.selleckchem.com/products/gsk2879552-2hcl.html

$$$$
Acalabrutinib.cdx
csChFnd80/05201910052D

 35 39  0  0  0  0  0  0  0  0999 V2000
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    6.3617    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1846    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6152    4.5660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5769    3.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9676    2.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3583    2.8513    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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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  2  0  0  0  0
 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
 23 24  2  0  0  0  0
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 21 25  1  0  0  0  0
 17 18  1  0  0  0  0
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 30 26  1  0  0  0  0
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 33 34  3  0  0  0  0
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M  END
>  <Mol_ID> (59)
3119

>  <Formula> (59)
C26H23N7O2

>  <MolWeight> (59)
465.50652

>  <Cat> (59)
S8116

>  <Name> (59)
Acalabrutinib (ACP-196)

>  <Synonyms> (59)
N/A

>  <Target> (59)
BTK

>  <Form> (59)
Free Base

>  <CAS> (59)
1420477-60-6

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

$$$$
S4582 Eflornithine  hydrochloride  hydrate.cdx
csChFnd80/05201910052D

 14 11  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2794    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    5.0256    0.0000    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
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  1  5  1  0  0  0  0
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  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
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (60)
3184

>  <Formula> (60)
C6H15ClF2N2O3

>  <MolWeight> (60)
236.6447064

>  <Cat> (60)
S4582

>  <Name> (60)
Eflornithine hydrochloride hydrate

>  <Synonyms> (60)
Difluoromethylornithine hydrochloride hydrate

>  <Target> (60)
Decarboxylase

>  <Form> (60)
hydrochloride hydrate

>  <CAS> (60)
96020-91-6

>  <URL> (60)
http://www.selleckchem.com/products/eflornithine-hydrochloride-hydrate.html

$$$$
Emricasan (IDN-6556, PF-03491390).cdx
csChFnd80/05201910052D

 40 41  0  0  0  0  0  0  0  0999 V2000
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    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.9000    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
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
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 13 15  1  0  0  0  0
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 15 17  1  0  0  0  0
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 18 20  1  0  0  0  0
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 20 22  1  0  0  0  0
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 25 26  2  0  0  0  0
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 28 30  1  0  0  0  0
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 31 32  2  0  0  0  0
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 36 31  1  0  0  0  0
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 32 39  1  0  0  0  0
 33 40  1  0  0  0  0
M  END
>  <Mol_ID> (61)
3204

>  <Formula> (61)
C26H27F4N3O7

>  <MolWeight> (61)
569.5020928

>  <Cat> (61)
S7775

>  <Name> (61)
Emricasan (IDN-6556, PF-03491390)

>  <Synonyms> (61)
IDN-6556, PF 03491390, PF-03491390

>  <Target> (61)
Caspase

>  <Form> (61)
Free Base

>  <CAS> (61)
254750-02-2

>  <URL> (61)
http://www.selleckchem.com/products/emricasan-idn-6556-pf-03491390.html

$$$$
CA-074 methyl ester.cdx
csChFnd80/05201910052D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  6  5  1  6  0  0  0
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 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 11  1  1  0  0  0
 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (62)
3292

>  <Formula> (62)
C19H31N3O6

>  <MolWeight> (62)
397.46594

>  <Cat> (62)
S7420

>  <Name> (62)
CA-074 methyl ester (CA-074 Me)

>  <Synonyms> (62)
Cathepsin B Inhibitor IV

>  <Target> (62)
Cysteine Protease

>  <Form> (62)
Free Base

>  <CAS> (62)
147859-80-1

>  <URL> (62)
http://www.selleckchem.com/products/ca-074-methyl-ester.html

$$$$
Etomoxir (Na salt).cdx
csChFnd80/05201910052D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (63)
3296

>  <Formula> (63)
C15H18ClNaO4

>  <MolWeight> (63)
320.74379

>  <Cat> (63)
S8244

>  <Name> (63)
Etomoxir (Na salt)

>  <Synonyms> (63)
N/A

>  <Target> (63)
Transferase

>  <Form> (63)
sodium salt

>  <CAS> (63)
828934-41-4

>  <URL> (63)
http://www.selleckchem.com/products/etomoxir-na-salt.html

$$$$
THZ1.cdx
csChFnd80/05201910052D

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M  END
>  <Mol_ID> (64)
3314

>  <Formula> (64)
C31H30Cl3N7O2

>  <MolWeight> (64)
638.9746

>  <Cat> (64)
S7549

>  <Name> (64)
THZ1 2HCl

>  <Synonyms> (64)
N/A

>  <Target> (64)
CDK

>  <Form> (64)
dihydrochloride

>  <CAS> (64)
1604810-83-4(free base)

>  <URL> (64)
http://www.selleckchem.com/products/thz1.html

$$$$
ASP8273 (Naquotinib).cdx
csChFnd80/05201910052D

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>  <Mol_ID> (65)
3352

>  <Formula> (65)
C30H42N8O3

>  <MolWeight> (65)
562.70628

>  <Cat> (65)
S8412

>  <Name> (65)
ASP8273 (Naquotinib)

>  <Synonyms> (65)
N/A

>  <Target> (65)
EGFR

>  <Form> (65)
Free Base

>  <CAS> (65)
1448232-80-1

>  <URL> (65)
http://www.selleckchem.com/products/naquotinib-asp8273.html

$$$$
ONO-4059 (GS-4059).cdx
csChFnd80/05201910052D

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M  END
>  <Mol_ID> (66)
3357

>  <Formula> (66)
C25H23ClN6O3

>  <MolWeight> (66)
490.94152

>  <Cat> (66)
S8166

>  <Name> (66)
ONO-4059 (GS-4059) hydrochloride

>  <Synonyms> (66)
N/A

>  <Target> (66)
BTK

>  <Form> (66)
hydrochloride

>  <CAS> (66)
1439901-97-9

>  <URL> (66)
http://www.selleckchem.com/products/ono-4059-gs-4059.html

$$$$
Nazartinib (EGF816, NVS-816).cdx
csChFnd80/05201910052D

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Nazartinib (EGF816, NVS-816)

>  <Synonyms> (67)
N/A

>  <Target> (67)
EGFR

>  <Form> (67)
Free Base

>  <CAS> (67)
1508250-71-2

>  <URL> (67)
http://www.selleckchem.com/products/nazartinib-egf816-nvs-816.html

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Cl-amidine.cdx
csChFnd80/05201910052D

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>  <Mol_ID> (68)
3390

>  <Formula> (68)
C16H20ClF3N4O4

>  <MolWeight> (68)
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S8141

>  <Name> (68)
Cl-amidine

>  <Synonyms> (68)
N/A

>  <Target> (68)
Immunology & Inflammation related

>  <Form> (68)
trifluoroacetate

>  <CAS> (68)
1043444-18-3

>  <URL> (68)
http://www.selleckchem.com/products/cl-amidine.html

$$$$
ARS-853.cdx
csChFnd80/05201910052D

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>  <Mol_ID> (69)
3398

>  <Formula> (69)
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ARS-853 (ARS853)

>  <Synonyms> (69)
N/A

>  <Target> (69)
K-Ras(G12C)

>  <Form> (69)
free base

>  <CAS> (69)
1629268-00-3

>  <URL> (69)
http://www.selleckchem.com/products/ars-853.html

$$$$
INF39.cdx
csChFnd80/05201910052D

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>  <Mol_ID> (70)
3413

>  <Formula> (70)
C12H13ClO2

>  <MolWeight> (70)
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NLRP3 

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free base

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866028-26-4

>  <URL> (70)
http://www.selleckchem.com/products/inf39.html

$$$$
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>  <Mol_ID> (71)
3445

>  <Formula> (71)
C26H30Cl2N6O4

>  <MolWeight> (71)
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>  <Cat> (71)
S8578

>  <Name> (71)
PRN1371

>  <Synonyms> (71)
N/A

>  <Target> (71)
FGFR1,FGFR2,FGFR3,CSF1R,FGFR4

>  <Form> (71)
free base

>  <CAS> (71)
1802929-43-6

>  <URL> (71)
http://www.selleckchem.com/products/prn1371.html

$$$$
Diphenyleneiodonium chloride (DPI).cdx
csChFnd80/05201910052D

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M  END
>  <Mol_ID> (72)
3479

>  <Formula> (72)
C12H8ClI

>  <MolWeight> (72)
314.54939

>  <Cat> (72)
S8639

>  <Name> (72)
Diphenyleneiodonium chloride (DPI)

>  <Synonyms> (72)
N/A

>  <Target> (72)
NADPH oxidase

>  <Form> (72)
chloride

>  <CAS> (72)
4673-26-1

>  <URL> (72)
http://www.selleckchem.com/products/diphenyleneiodonium-chloride-dpi.html

$$$$
FM-381.cdx
csChFnd80/05201910052D

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M  END
>  <Mol_ID> (73)
3492

>  <Formula> (73)
C24H24N6O2

>  <MolWeight> (73)
428.48636

>  <Cat> (73)
S8541

>  <Name> (73)
FM-381

>  <Synonyms> (73)
N/A

>  <Target> (73)
JAK3

>  <Form> (73)
free base

>  <CAS> (73)
No

>  <URL> (73)
http://www.selleckchem.com/products/fm-381.html

$$$$
H3B-6527.cdx
csChFnd80/05201910052D

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M  END
>  <Mol_ID> (74)
3549

>  <Formula> (74)
C29H34Cl2N8O4

>  <MolWeight> (74)
629.53746

>  <Cat> (74)
S8675

>  <Name> (74)
H3B-6527

>  <Synonyms> (74)
N/A

>  <Target> (74)
FGFR4

>  <Form> (74)
free base

>  <CAS> (74)
1702259-66-2

>  <URL> (74)
http://www.selleckchem.com/products/h3b-6527.html

$$$$
FGF401.cdx
csChFnd80/05201910052D

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$$$$
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free base

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1903008-80-9

$$$$

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>  <Cat> (78)
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>  <Name> (78)
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>  <Synonyms> (78)
AZD9291 mesylate

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mesylate

>  <CAS> (78)
1421373-66-1

>  <URL> (78)
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$$$$

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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  2  5  1  0  0  0  0
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 10 12  1  0  0  0  0
 12 13  3  0  0  0  0
M  END
>  <Mol_ID> (79)
4819

>  <Formula> (79)
C12H13N

>  <MolWeight> (79)
171.23832

>  <Cat> (79)
S5795

>  <Name> (79)
Rasagiline

>  <Synonyms> (79)
TVP-1012

>  <Target> (79)
MAO

>  <Form> (79)
Free Base

>  <CAS> (79)
136236-51-6

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

$$$$

csChFnd80/05201910052D

 36 40  0  0  0  0  0  0  0  0999 V2000
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    4.8497   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   16.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (80)
4934

>  <Formula> (80)
C26H26FN7O2

>  <MolWeight> (80)
487.5287432

>  <Cat> (80)
S8741

>  <Name> (80)
Avitinib (AC0010)

>  <Synonyms> (80)
N/A

>  <Target> (80)
EGFR

>  <Form> (80)
Free Base

>  <CAS> (80)
1557267-42-1

>  <URL> (80)
http://www.selleckchem.com/products/avitinib-ac0010.html

$$$$

csChFnd80/05201910052D

 33 35  0  0  0  0  0  0  0  0999 V2000
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 15 20  1  0  0  0  0
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 29 30  2  0  0  0  0
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M  END
>  <Mol_ID> (81)
4956

>  <Formula> (81)
C22H21F3N6O2

>  <MolWeight> (81)
458.4363496

>  <Cat> (81)
S8801

>  <Name> (81)
CC-90003

>  <Synonyms> (81)
N/A

>  <Target> (81)
ERK

>  <Form> (81)
Free Base

>  <CAS> (81)
1621999-82-3

>  <URL> (81)
http://www.selleckchem.com/products/cc-90003.html

$$$$
