untitled.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1)
2

>  <Formula> (1)
C21H18FN5O

>  <MolWeight> (1)
375.3989232

>  <Cat> (1)
S1003

>  <Name> (1)
Linifanib (ABT-869)

>  <Synonyms> (1)
AL39324,RG3635

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

>  <Form> (1)
free base

>  <CAS> (1)
796967-16-3

>  <URL> (1)
http://selleckchem.com/products/ABT-869.html

$$$$
ABT-888(Veliparib).cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (2)
3

>  <Formula> (2)
C13H16N4O

>  <MolWeight> (2)
244.29234

>  <Cat> (2)
S1004

>  <Name> (2)
Veliparib (ABT-888)

>  <Synonyms> (2)
NSC 737664

>  <Target> (2)
Apoptosis related,Autophagy,PARP

>  <Form> (2)
free base

>  <CAS> (2)
912444-00-9

>  <URL> (2)
http://selleckchem.com/products/ABT-888.html

$$$$
azd6244.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (3)
6

>  <Formula> (3)
C17H15BrClFN4O3

>  <MolWeight> (3)
457.6814032

>  <Cat> (3)
S1008

>  <Name> (3)
Selumetinib (AZD6244)

>  <Synonyms> (3)
ARRY-142886

>  <Target> (3)
Apoptosis related,MEK

>  <Form> (3)
free base

>  <CAS> (3)
606143-52-6

>  <URL> (3)
http://selleckchem.com/products/AZD6244.html

$$$$
untitled.cdx
csChFnd80/07142514352D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4)
10

>  <Formula> (4)
C25H27FN4O3

>  <MolWeight> (4)
450.5052832

>  <Cat> (4)
S1017

>  <Name> (4)
Cediranib (AZD2171)

>  <Synonyms> (4)
NSC-732208

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

>  <Form> (4)
free base

>  <CAS> (4)
288383-20-0

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

$$$$
CI1040.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (5)
11

>  <Formula> (5)
C17H14ClF2IN2O2

>  <MolWeight> (5)
478.6595364

>  <Cat> (5)
S1020

>  <Name> (5)
PD184352 (CI-1040)

>  <Synonyms> (5)
N/A

>  <Target> (5)
Apoptosis related,MEK

>  <Form> (5)
free base

>  <CAS> (5)
212631-79-3

>  <URL> (5)
http://selleckchem.com/products/CI-1040-(PD184352).html

$$$$

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M  END
>  <Mol_ID> (6)
14

>  <Formula> (6)
C21H21FN6O

>  <MolWeight> (6)
392.4294432

>  <Cat> (6)
S1018

>  <Name> (6)
Dovitinib (TKI-258)

>  <Synonyms> (6)
CHIR-258

>  <Target> (6)
c-Kit,FGFR,FLT3,PDGFR,VEGFR

>  <Form> (6)
Citrate

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

>  <URL> (6)
http://selleckchem.com/products/CHIR-258.html

$$$$
untitled.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (7)
23

>  <Formula> (7)
C16H14F3IN2O4

>  <MolWeight> (7)
482.1930396

>  <Cat> (7)
S1036

>  <Name> (7)
Mirdametinib (PD0325901)

>  <Synonyms> (7)
N/A

>  <Target> (7)
MEK

>  <Form> (7)
free base

>  <CAS> (7)
391210-10-9

>  <URL> (7)
http://selleckchem.com/products/PD-0325901.html

$$$$
Dimesna.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (8)
24

>  <Formula> (8)
C4H8Na2O6S4

>  <MolWeight> (8)
326.34226

>  <Cat> (8)
S1201

>  <Name> (8)
Dimesna

>  <Synonyms> (8)
BNP-7787

>  <Target> (8)
Others

>  <Form> (8)
Disodium salt

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

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

$$$$
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>  <Mol_ID> (9)
25

>  <Formula> (9)
C18H20N2O3

>  <MolWeight> (9)
312.363

>  <Cat> (9)
S2244

>  <Name> (9)
AR-42

>  <Synonyms> (9)
HDAC-42

>  <Target> (9)
HDAC

>  <Form> (9)
free base

>  <CAS> (9)
935881-37-1

>  <URL> (9)
http://selleckchem.com/products/AR-42-HDAC-42.html

$$$$
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M  END
>  <Mol_ID> (10)
26

>  <Formula> (10)
C19H16N4O3

>  <MolWeight> (10)
348.35534

>  <Cat> (10)
S1038

>  <Name> (10)
PI-103

>  <Synonyms> (10)
N/A

>  <Target> (10)
Apoptosis related,Autophagy,DNA-PK,mTOR,PI3K

>  <Form> (10)
free base

>  <CAS> (10)
371935-74-9

>  <URL> (10)
http://selleckchem.com/products/PI-103.html

$$$$
untitled.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (11)
29

>  <Formula> (11)
C15H13N3S

>  <MolWeight> (11)
267.34882

>  <Cat> (11)
S1041

>  <Name> (11)
STF-62247

>  <Synonyms> (11)
N/A

>  <Target> (11)
Autophagy

>  <Form> (11)
free base

>  <CAS> (11)
315702-99-9

>  <URL> (11)
http://selleckchem.com/products/STF-62247.html

$$$$
untitled.cdx
csChFnd80/07142514352D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (12)
32

>  <Formula> (12)
C23H28N8OS

>  <MolWeight> (12)
464.58642

>  <Cat> (12)
S1048

>  <Name> (12)
Tozasertib

>  <Synonyms> (12)
VX-680, MK-0457

>  <Target> (12)
Aurora Kinase,Autophagy,Bcr-Abl,FLT3

>  <Form> (12)
free base

>  <CAS> (12)
639089-54-6

>  <URL> (12)
http://selleckchem.com/products/VX-680(MK-0457).html

$$$$
Y-27632 2HCL.cdx
csChFnd80/07142514352D

 20 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (13)
33

>  <Formula> (13)
C14H23Cl2N3O

>  <MolWeight> (13)
320.25792

>  <Cat> (13)
S1049

>  <Name> (13)
Y-27632 2HCl

>  <Synonyms> (13)
N/A

>  <Target> (13)
Autophagy,ROCK

>  <Form> (13)
Dihydrochloride

>  <CAS> (13)
129830-38-2

>  <URL> (13)
http://selleckchem.com/products/Y-27632.html

$$$$
untitled.cdx
csChFnd80/07142514352D

 27 28  0  0  0  0  0  0  0  0999 V2000
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 10 12  1  0  0  0  0
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 13 15  1  0  0  0  0
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 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (14)
34

>  <Formula> (14)
C19H20N4O2S2

>  <MolWeight> (14)
400.5177

>  <Cat> (14)
S1052

>  <Name> (14)
Elesclomol (STA-4783)

>  <Synonyms> (14)
N/A

>  <Target> (14)
Apoptosis related,HSP (HSP90)

>  <Form> (14)
free base

>  <CAS> (14)
488832-69-5

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

$$$$
1.cdx
csChFnd80/07142514352D

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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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  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (15)
37

>  <Formula> (15)
C21H23N3O4S

>  <MolWeight> (15)
413.49002

>  <Cat> (15)
S1057

>  <Name> (15)
Obatoclax Mesylate (GX15-070)

>  <Synonyms> (15)
N/A

>  <Target> (15)
Autophagy,Bcl-2

>  <Form> (15)
Mesylate

>  <CAS> (15)
803712-79-0

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

$$$$
untitled.cdx
csChFnd80/07142514352D

 29 33  0  0  0  0  0  0  0  0999 V2000
    0.1611    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3735    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7942    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0731    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0099    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3099    4.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9405    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3974    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1821    2.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2203    4.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5696    2.6842    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
  5  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 11  1  0  0  0  0
 11  7  2  0  0  0  0
  9 12  1  0  0  0  0
 11 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
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 17 18  2  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
 19 21  1  0  0  0  0
 13 22  2  0  0  0  0
 22 23  1  0  0  0  0
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 25 26  2  0  0  0  0
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 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
M  END
>  <Mol_ID> (16)
42

>  <Formula> (16)
C22H16N4O3

>  <MolWeight> (16)
384.38744

>  <Cat> (16)
S1067

>  <Name> (16)
SB431542

>  <Synonyms> (16)
N/A

>  <Target> (16)
TGF-beta/Smad

>  <Form> (16)
free base

>  <CAS> (16)
301836-41-9

>  <URL> (16)
http://selleckchem.com/products/SB-431542.html

$$$$
NVP-AUY922 .cdx
csChFnd80/07142514352D

 34 37  0  0  0  0  0  0  0  0999 V2000
    8.1170    9.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4170   10.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0170   10.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3170    9.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0170    7.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4170    7.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4397    3.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1652    2.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5512    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1805    5.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0770    4.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
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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
  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> (17)
43

>  <Formula> (17)
C26H31N3O5

>  <MolWeight> (17)
465.54144

>  <Cat> (17)
S1069

>  <Name> (17)
Luminespib (NVP-AUY922)

>  <Synonyms> (17)
AUY-922, VER-52296

>  <Target> (17)
Apoptosis related,Autophagy,HSP (HSP90),IGF-1R

>  <Form> (17)
free base

>  <CAS> (17)
747412-49-3

>  <URL> (17)
http://selleckchem.com/products/NVP-AUY922.html

$$$$
1.cdx
csChFnd80/07142514352D

 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
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    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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   10.1621    6.4205    0.0000 F   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
  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
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 13  9  1  0  0  0  0
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 14 15  2  0  0  0  0
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 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> (18)
44

>  <Formula> (18)
C19H21F2N7O2

>  <MolWeight> (18)
417.4125464

>  <Cat> (18)
S1072

>  <Name> (18)
ZSTK474

>  <Synonyms> (18)
N/A

>  <Target> (18)
PI3K

>  <Form> (18)
free base

>  <CAS> (18)
475110-96-4

>  <URL> (18)
http://selleckchem.com/products/ZSTK474.html

$$$$
1.cdx
csChFnd80/07142514352D

 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
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 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
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 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> (19)
45

>  <Formula> (19)
C19H12Cl2N2O2

>  <MolWeight> (19)
371.21678

>  <Cat> (19)
S1075

>  <Name> (19)
SB216763

>  <Synonyms> (19)
N/A

>  <Target> (19)
Autophagy,GSK-3

>  <Form> (19)
free base

>  <CAS> (19)
280744-09-4

>  <URL> (19)
http://selleckchem.com/products/SB-216763.html

$$$$
SB203580.cdx
csChFnd80/07142514352D

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    0.3750    7.2305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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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
  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> (20)
46

>  <Formula> (20)
C21H16FN3OS

>  <MolWeight> (20)
377.4346432

>  <Cat> (20)
S1076

>  <Name> (20)
Adezmapimod (SB203580)

>  <Synonyms> (20)
RWJ 64809, PB 203580

>  <Target> (20)
Mitophagy,p38 MAPK

>  <Form> (20)
Free Base

>  <CAS> (20)
152121-47-6

>  <URL> (20)
http://selleckchem.com/products/SB-203580.html

$$$$
1.cdx
csChFnd80/07142514352D

 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
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    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
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    1.5790    5.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (21)
47

>  <Formula> (21)
C20H14FN3O

>  <MolWeight> (21)
331.3430632

>  <Cat> (21)
S1077

>  <Name> (21)
SB202190 (FHPI)

>  <Synonyms> (21)
N/A

>  <Target> (21)
Apoptosis related,Autophagy,Ferroptosis,p38 MAPK

>  <Form> (21)
free base

>  <CAS> (21)
152121-30-7

>  <URL> (21)
http://selleckchem.com/products/SB-202190.html

$$$$

csChFnd80/07142514352D

 33 36  0  0  0  0  0  0  0  0999 V2000
   16.2170  -28.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2170  -29.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4294  -30.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6418  -29.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6418  -28.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4294  -27.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0087  -27.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0087  -26.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963  -25.4159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5839  -26.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5839  -27.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963  -28.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3714  -25.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3714  -28.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0803  -29.5853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.8501  -23.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2024  -23.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5647  -22.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2124  -21.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7432  -22.4715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6083  -14.3381    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2083  -14.3381    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
  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
 10 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 11  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 16  2  0  0  0  0
 17 20  2  0  0  0  0
  8 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
 25 26  2  0  0  0  0
 26 21  1  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 27  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (22)
48

>  <Formula> (22)
C25H23Cl2N5O

>  <MolWeight> (22)
480.38902

>  <Cat> (22)
S1078

>  <Name> (22)
MK-2206 2HCl

>  <Synonyms> (22)
N/A

>  <Target> (22)
Akt,Apoptosis related,Autophagy

>  <Form> (22)
Dihydrochloride

>  <CAS> (22)
1032350-13-2

>  <URL> (22)
http://selleckchem.com/products/MK-2206.html

$$$$
Brivanib.cdx
csChFnd80/07142514352D

 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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    5.9792    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    8.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    7.7575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    5.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    3.8249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    5.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    3.1249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    1.0249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    1.7249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7356    1.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5585    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7356    3.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  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
 14 15  1  0  0  0  0
 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> (23)
51

>  <Formula> (23)
C19H19FN4O3

>  <MolWeight> (23)
370.3775632

>  <Cat> (23)
S1084

>  <Name> (23)
Brivanib (BMS-540215)

>  <Synonyms> (23)
N/A

>  <Target> (23)
FGFR,VEGFR

>  <Form> (23)
free base

>  <CAS> (23)
649735-46-6

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

$$$$
BSI-201.cdx
csChFnd80/07142514352D

 13 13  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
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>  <Formula> (24)
C7H5IN2O3

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Iniparib (BSI-201)

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NSC-746045, IND-71677

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PARP

>  <Form> (24)
free base

>  <CAS> (24)
160003-66-7

>  <URL> (24)
http://selleckchem.com/products/BSI-201.html

$$$$
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>  <Mol_ID> (25)
54

>  <Formula> (25)
C28H31N5O

>  <MolWeight> (25)
453.57864

>  <Cat> (25)
S1088

>  <Name> (25)
NVP-ADW742

>  <Synonyms> (25)
GSK 552602A, ADW742

>  <Target> (25)
IGF-1R

>  <Form> (25)
Free Base

>  <CAS> (25)
475488-23-4

>  <URL> (25)
http://selleckchem.com/products/NVP-ADW742.html

$$$$
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>  <Mol_ID> (26)
55

>  <Formula> (26)
C21H23N3O5

>  <MolWeight> (26)
397.42442

>  <Cat> (26)
S1090

>  <Name> (26)
Abexinostat (PCI-24781)

>  <Synonyms> (26)
CRA-024781

>  <Target> (26)
HDAC

>  <Form> (26)
free base

>  <CAS> (26)
783355-60-2

>  <URL> (26)
http://selleckchem.com/products/PCI-24781.html

$$$$
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>  <Mol_ID> (27)
56

>  <Formula> (27)
C21H17NO3S2

>  <MolWeight> (27)
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>  <Cat> (27)
S1092

>  <Name> (27)
KU-55933 (ATM Kinase Inhibitor)

>  <Synonyms> (27)
N/A

>  <Target> (27)
ATM/ATR,Autophagy,ULK

>  <Form> (27)
free base

>  <CAS> (27)
587871-26-9

>  <URL> (27)
http://selleckchem.com/products/KU-55933.html

$$$$
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N/A

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c-Met

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free base

>  <CAS> (28)
956905-27-4

>  <URL> (28)
http://selleckchem.com/products/PF-04217903.html

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59

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C22H25N3O3

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Dacinostat (LAQ824)

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NVP-LAQ824

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HDAC,p21

>  <Form> (29)
free base

>  <CAS> (29)
404951-53-7

>  <URL> (29)
http://selleckchem.com/products/LAQ824(NVP-LAQ824).html

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64

>  <Formula> (30)
C17H16F3N3O5S

>  <MolWeight> (30)
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>  <Cat> (30)
S1097

>  <Name> (30)
BTZ043 Racemate

>  <Synonyms> (30)
N/A

>  <Target> (30)
Bacterial

>  <Form> (30)
free base

>  <CAS> (30)
957217-65-1

>  <URL> (30)
http://selleckchem.com/products/BTZ043.html

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>  <Mol_ID> (31)
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C19H18N4O2

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GDC-0879

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AR-00341677

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Raf

>  <Form> (31)
free base

>  <CAS> (31)
905281-76-7

>  <URL> (31)
http://selleckchem.com/products/GDC-0879.html

$$$$
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66

>  <Formula> (32)
C19H17NO3

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LY294002

>  <Synonyms> (32)
SF 1101, NSC 697286

>  <Target> (32)
Apoptosis related,Autophagy,Casein Kinase,DNA-PK,PI3K

>  <Form> (32)
free base

>  <CAS> (32)
154447-36-6

>  <URL> (32)
http://selleckchem.com/products/LY294002.html

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>  <Mol_ID> (33)
68

>  <Formula> (33)
C20H22N6OS2

>  <MolWeight> (33)
426.55828

>  <Cat> (33)
S1102

>  <Name> (33)
U0126-EtOH

>  <Synonyms> (33)
N/A

>  <Target> (33)
Antiviral,Autophagy,MEK,Mitophagy

>  <Form> (33)
Ethanolate

>  <CAS> (33)
1173097-76-1

>  <URL> (33)
http://selleckchem.com/products/U0126.html

$$$$
untitled.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (34)
69

>  <Formula> (34)
C26H30N6O3

>  <MolWeight> (34)
474.5548

>  <Cat> (34)
S1107

>  <Name> (34)
Danusertib (PHA-739358)

>  <Synonyms> (34)
N/A

>  <Target> (34)
Apoptosis related,Aurora Kinase,Autophagy,Bcr-Abl,c-RET,FGFR,Trk receptor

>  <Form> (34)
free base

>  <CAS> (34)
827318-97-8

>  <URL> (34)
http://selleckchem.com/products/PHA-739358(Danusertib).html

$$$$
LY315920.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (35)
71

>  <Formula> (35)
C21H20N2O5

>  <MolWeight> (35)
380.3939

>  <Cat> (35)
S1110

>  <Name> (35)
Varespladib (LY315920)

>  <Synonyms> (35)
N/A

>  <Target> (35)
Phospholipase (e.g. PLA)

>  <Form> (35)
free base

>  <CAS> (35)
172732-68-2

>  <URL> (35)
http://selleckchem.com/products/LY315920(Varespladib).html

$$$$
untitled.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (36)
73

>  <Formula> (36)
C19H13F2N7

>  <MolWeight> (36)
377.3502264

>  <Cat> (36)
S1114

>  <Name> (36)
JNJ-38877605

>  <Synonyms> (36)
N/A

>  <Target> (36)
c-Met

>  <Form> (36)
free base

>  <CAS> (36)
943540-75-8

>  <URL> (36)
http://selleckchem.com/products/JNJ-38877605.html

$$$$
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>  <Mol_ID> (37)
76

>  <Formula> (37)
C23H20N6O

>  <MolWeight> (37)
396.4445

>  <Cat> (37)
S1122

>  <Name> (37)
Mocetinostat (MGCD0103)

>  <Synonyms> (37)
MG0103

>  <Target> (37)
Apoptosis related,Autophagy,HDAC

>  <Form> (37)
free base

>  <CAS> (37)
726169-73-9

>  <URL> (37)
http://selleckchem.com/products/MGCD0103(Mocetinostat).html

$$$$
ino-1001.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (38)
78

>  <Formula> (38)
C7H8N2O

>  <MolWeight> (38)
136.15122

>  <Cat> (38)
S1132

>  <Name> (38)
3-Aminobenzamide

>  <Synonyms> (38)
3-ABA , 3-amino Benzamide, 3-AB

>  <Target> (38)
Apoptosis related,PARP

>  <Form> (38)
free base

>  <CAS> (38)
3544-24-9

>  <URL> (38)
https://www.selleckchem.com/products/3-aminobenzamide.html

$$$$
AT9283.cdx
csChFnd80/07142514352D

 28 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (39)
81

>  <Formula> (39)
C19H23N7O2

>  <MolWeight> (39)
381.43162

>  <Cat> (39)
S1134

>  <Name> (39)
AT9283

>  <Synonyms> (39)
N/A

>  <Target> (39)
Aurora Kinase,Bcr-Abl,JAK

>  <Form> (39)
free base

>  <CAS> (39)
896466-04-9

>  <URL> (39)
http://selleckchem.com/products/AT9283.html

$$$$

csChFnd80/07142514352D

 32 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (40)
84

>  <Formula> (40)
C22H24FN5O4

>  <MolWeight> (40)
441.4554632

>  <Cat> (40)
S1138

>  <Name> (40)
Brivanib Alaninate (BMS-582664)

>  <Synonyms> (40)
N/A

>  <Target> (40)
FGFR,VEGFR

>  <Form> (40)
Alaninate

>  <CAS> (40)
649735-63-7

>  <URL> (40)
http://selleckchem.com/products/Brivanib-alaninate.html

$$$$
AG-490.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (41)
86

>  <Formula> (41)
C17H14N2O3

>  <MolWeight> (41)
294.30466

>  <Cat> (41)
S1143

>  <Name> (41)
AG-490 (Tyrphostin B42)

>  <Synonyms> (41)
Zinc02557947

>  <Target> (41)
EGFR,JAK

>  <Form> (41)
free base

>  <CAS> (41)
133550-30-8

>  <URL> (41)
http://selleckchem.com/products/AG-490.html

$$$$
untitled.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (42)
88

>  <Formula> (42)
C17H24N4O2S2

>  <MolWeight> (42)
380.52806

>  <Cat> (42)
S1145

>  <Name> (42)
SNS-032 (BMS-387032)

>  <Synonyms> (42)
N/A

>  <Target> (42)
Apoptosis related,CDK

>  <Form> (42)
free base

>  <CAS> (42)
345627-80-7

>  <URL> (42)
http://selleckchem.com/products/SNS-032.html

$$$$
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M  END
>  <Mol_ID> (43)
92

>  <Formula> (43)
C17H14ClF2N3O3S

>  <MolWeight> (43)
413.8261664

>  <Cat> (43)
S1152

>  <Name> (43)
PLX-4720

>  <Synonyms> (43)
N/A

>  <Target> (43)
Raf

>  <Form> (43)
free base

>  <CAS> (43)
918505-84-7

>  <URL> (43)
http://selleckchem.com/products/PLX-4720.html

$$$$
untitled.cdx
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>  <Mol_ID> (44)
93

>  <Formula> (44)
C19H26N6O

>  <MolWeight> (44)
354.44934

>  <Cat> (44)
S1153

>  <Name> (44)
Roscovitine (CYC202)

>  <Synonyms> (44)
Seliciclib, R-roscovitine

>  <Target> (44)
CDK

>  <Form> (44)
free base

>  <CAS> (44)
186692-46-6

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

$$$$
S31-201.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (45)
94

>  <Formula> (45)
C16H15NO7S

>  <MolWeight> (45)
365.3578

>  <Cat> (45)
S1155

>  <Name> (45)
S3I-201

>  <Synonyms> (45)
NSC 74859

>  <Target> (45)
STAT

>  <Form> (45)
free base

>  <CAS> (45)
501919-59-1

>  <URL> (45)
http://selleckchem.com/products/S31-201.html

$$$$
abt-751.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (46)
96

>  <Formula> (46)
C18H17N3O4S

>  <MolWeight> (46)
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>  <Cat> (46)
S1165

>  <Name> (46)
ABT-751 (E7010)

>  <Synonyms> (46)
N/A

>  <Target> (46)
Microtubule Associated

>  <Form> (46)
free base

>  <CAS> (46)
141430-65-1

>  <URL> (46)
http://selleckchem.com/products/ABT-751.html

$$$$
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537705-08-1

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N/A

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PI3K

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free base

>  <CAS> (48)
663619-89-4

>  <URL> (48)
http://selleckchem.com/products/TGX-221.html

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>  <Target> (49)
EGFR

>  <Form> (49)
free base

>  <CAS> (49)
1214265-56-1

>  <URL> (49)
http://selleckchem.com/products/WZ3146.html

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>  <Form> (50)
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>  <CAS> (50)
693228-63-6

>  <URL> (50)
http://selleckchem.com/products/CYC116.html

$$$$
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M  END
>  <Mol_ID> (51)
101

>  <Formula> (51)
C21H20N4

>  <MolWeight> (51)
328.4103

>  <Cat> (51)
S1172

>  <Name> (51)
Serdemetan (JNJ-26854165)

>  <Synonyms> (51)
N/A

>  <Target> (51)
E3 Ligase ,p53

>  <Form> (51)
free base

>  <CAS> (51)
881202-45-5

>  <URL> (51)
http://selleckchem.com/products/JNJ-26854165.html

$$$$

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>  <Mol_ID> (52)
102

>  <Formula> (52)
C25H27ClN6O3

>  <MolWeight> (52)
494.97328

>  <Cat> (52)
S1173

>  <Name> (52)
WZ4002

>  <Synonyms> (52)
N/A

>  <Target> (52)
EGFR

>  <Form> (52)
free base

>  <CAS> (52)
1213269-23-8

>  <URL> (52)
http://selleckchem.com/products/WZ4002.html

$$$$
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M  END
>  <Mol_ID> (53)
103

>  <Formula> (53)
C14H15ClN6O

>  <MolWeight> (53)
318.7615

>  <Cat> (53)
S1175

>  <Name> (53)
BIIB021

>  <Synonyms> (53)
CNF2024

>  <Target> (53)
HSP (HSP90)

>  <Form> (53)
free base

>  <CAS> (53)
848695-25-0

>  <URL> (53)
http://selleckchem.com/products/BIIB021.html

$$$$
NPI2358.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (54)
104

>  <Formula> (54)
C19H20N4O2

>  <MolWeight> (54)
336.3877

>  <Cat> (54)
S1176

>  <Name> (54)
Plinabulin (NPI-2358)

>  <Synonyms> (54)
N/A

>  <Target> (54)
Microtubule Associated,VDA

>  <Form> (54)
free base

>  <CAS> (54)
714272-27-2

>  <URL> (54)
http://selleckchem.com/products/NPI-2358.html

$$$$

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>  <Mol_ID> (55)
105

>  <Formula> (55)
C16H13NO3

>  <MolWeight> (55)
267.27932

>  <Cat> (55)
S1177

>  <Name> (55)
PD98059

>  <Synonyms> (55)
N/A

>  <Target> (55)
AhR,MEK

>  <Form> (55)
free base

>  <CAS> (55)
167869-21-8

>  <URL> (55)
http://selleckchem.com/products/PD-98059.html

$$$$
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csChFnd80/07142514352D

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M  END
>  <Mol_ID> (56)
108

>  <Formula> (56)
C14H11F3N2OS

>  <MolWeight> (56)
312.3101496

>  <Cat> (56)
S1180

>  <Name> (56)
XAV-939

>  <Synonyms> (56)
NVP-XAV939

>  <Target> (56)
PARP,Wnt/beta-catenin

>  <Form> (56)
free base

>  <CAS> (56)
284028-89-3

>  <URL> (56)
http://selleckchem.com/products/XAV-939.html

$$$$
ENMD-2076.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (57)
109

>  <Formula> (57)
C21H25N7

>  <MolWeight> (57)
375.4701

>  <Cat> (57)
S1181

>  <Name> (57)
ENMD-2076

>  <Synonyms> (57)
N/A

>  <Target> (57)
Apoptosis related,Aurora Kinase,CSF-1R,FGFR,FLT3,PDGFR,Src,VEGFR

>  <Form> (57)
Tartaric Acid

>  <CAS> (57)
934353-76-1

>  <URL> (57)
http://selleckchem.com/products/enmd-2076.html

$$$$
BIBR1532.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (58)
112

>  <Formula> (58)
C21H17NO3

>  <MolWeight> (58)
331.36458

>  <Cat> (58)
S1186

>  <Name> (58)
BIBR 1532

>  <Synonyms> (58)
N/A

>  <Target> (58)
Apoptosis related,Telomerase

>  <Form> (58)
free base

>  <CAS> (58)
321674-73-1

>  <URL> (58)
http://selleckchem.com/products/BIBR1532.html

$$$$
KU-0063794.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (59)
134

>  <Formula> (59)
C25H31N5O4

>  <MolWeight> (59)
465.54474

>  <Cat> (59)
S1226

>  <Name> (59)
KU-0063794

>  <Synonyms> (59)
N/A

>  <Target> (59)
mTOR

>  <Form> (59)
free base

>  <CAS> (59)
938440-64-3

>  <URL> (59)
http://selleckchem.com/products/KU-0063794.html

$$$$
MP-470.cdx
csChFnd80/07142514352D

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HPK 56

>  <Target> (60)
Apoptosis related,c-Kit,c-Met,c-RET,FLT3,PDGFR,RAD51

>  <Form> (60)
free base

>  <CAS> (60)
850879-09-3

>  <URL> (60)
http://selleckchem.com/products/MP-470.html

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>  <Mol_ID> (61)
144

>  <Formula> (61)
C15H12F2N6O3S

>  <MolWeight> (61)
394.3559864

>  <Cat> (61)
S1249

>  <Name> (61)
JNJ-7706621

>  <Synonyms> (61)
N/A

>  <Target> (61)
Aurora Kinase,CDK

>  <Form> (61)
free base

>  <CAS> (61)
443797-96-4

>  <URL> (61)
http://selleckchem.com/products/JNJ-7706621.html

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csChFnd80/07142514352D

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151

>  <Formula> (62)
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>  <MolWeight> (62)
416.737569

>  <Cat> (62)
S4261

>  <Name> (62)
EUK 134

>  <Synonyms> (62)
N/A

>  <Target> (62)
Beta Amyloid

>  <Form> (62)
Complex

>  <CAS> (62)
81065-76-1

>  <URL> (62)
http://selleckchem.com/products/euk-134.html

$$$$
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>  <Name> (63)
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>  <Synonyms> (63)
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>  <Target> (63)
mTOR

>  <Form> (63)
free base

>  <CAS> (63)
1062169-56-5

>  <URL> (63)
http://selleckchem.com/products/WYE-354.html

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>  <Mol_ID> (64)
202

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Epothilone A

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N/A

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Microtubule Associated

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free base

>  <CAS> (64)
152044-53-6

>  <URL> (64)
http://selleckchem.com/products/Epothilone-A.html

$$$$
1.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (65)
205

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C18H16F2N4O2S

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BACE

>  <Form> (65)
free base

>  <CAS> (65)
1262036-50-9

>  <URL> (65)
http://selleckchem.com/products/LY-2886721.html

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Alizarin.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (66)
210

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C14H8O4

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Alizarin

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Anthraquinonic

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P450 (e.g. CYP17)

>  <Form> (66)
free base

>  <CAS> (66)
72-48-0

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

$$$$
Ginkgolide B.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (67)
221

>  <Formula> (67)
C20H24O10

>  <MolWeight> (67)
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S1343

>  <Name> (67)
Ginkgolide B

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BN52021

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PAFR

>  <Form> (67)
free base

>  <CAS> (67)
15291-77-7

>  <URL> (67)
http://selleckchem.com/products/Ginkgolide-B.html

$$$$
TG100-115.cdx
csChFnd80/07142514352D

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PI3K

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free base

>  <CAS> (68)
677297-51-7

>  <URL> (68)
http://selleckchem.com/products/TG100-115.html

$$$$
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>  <Mol_ID> (69)
228

>  <Formula> (69)
C21H24NNaO8S

>  <MolWeight> (69)
473.47193

>  <Cat> (69)
S1362

>  <Name> (69)
Rigosertib (ON-01910)

>  <Synonyms> (69)
N/A

>  <Target> (69)
Akt,Apoptosis related,PI3K,PLK

>  <Form> (69)
Sodium Salt

>  <CAS> (69)
1225497-78-8

>  <URL> (69)
http://selleckchem.com/products/ON-01910.html

$$$$
KI8751.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (70)
229

>  <Formula> (70)
C24H18F3N3O4

>  <MolWeight> (70)
469.4126296

>  <Cat> (70)
S1363

>  <Name> (70)
Ki8751

>  <Synonyms> (70)
N/A

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

>  <Form> (70)
free base

>  <CAS> (70)
228559-41-9

>  <URL> (70)
http://selleckchem.com/products/Ki8751.html

$$$$
BMS707035.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (71)
232

>  <Formula> (71)
C17H19FN4O5S

>  <MolWeight> (71)
410.4199632

>  <Cat> (71)
S1366

>  <Name> (71)
BMS-707035

>  <Synonyms> (71)
N/A

>  <Target> (71)
Integrase

>  <Form> (71)
free base

>  <CAS> (71)
729607-74-3

>  <URL> (71)
http://selleckchem.com/products/BMS-707035.html

$$$$
Pelitinib.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (72)
245

>  <Formula> (72)
C24H23ClFN5O2

>  <MolWeight> (72)
467.9231232

>  <Cat> (72)
S1392

>  <Name> (72)
Pelitinib (EKB-569)

>  <Synonyms> (72)
N/A

>  <Target> (72)
EGFR,MEK,Src

>  <Form> (72)
free base

>  <CAS> (72)
257933-82-7

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

$$$$
S1130.cdx
csChFnd80/07142514352D

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251

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C20H19BrN4O3

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>  <Name> (73)
Sepantronium Bromide

>  <Synonyms> (73)
YM155

>  <Target> (73)
Autophagy,IAP,Survivin

>  <Form> (73)
Bromide

>  <CAS> (73)
781661-94-7

>  <URL> (73)
http://selleckchem.com/products/YM155.html

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Droxinostat.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (74)
260

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C11H14ClNO3

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S1422

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Droxinostat

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NS 41080

>  <Target> (74)
HDAC

>  <Form> (74)
free base

>  <CAS> (74)
99873-43-5

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

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A 922500.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (75)
264

>  <Formula> (75)
C26H24N2O4

>  <MolWeight> (75)
428.47976

>  <Cat> (75)
S2674

>  <Name> (75)
A922500

>  <Synonyms> (75)
DGAT-1 Inhibitor 4a

>  <Target> (75)
Acyltransferase,Transferase

>  <Form> (75)
free base

>  <CAS> (75)
959122-11-3

>  <URL> (75)
http://selleckchem.com/products/a-922500.html

$$$$
SB207499.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (76)
278

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C20H25NO4

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S1455

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Cilomilast

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SB-207499

>  <Target> (76)
PDE

>  <Form> (76)
free base

>  <CAS> (76)
153259-65-5

>  <URL> (76)
http://selleckchem.com/products/Cilomilast(SB-207499).html

$$$$
untitled.cdx
csChFnd80/07142514352D

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>  <Name> (77)
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>  <Synonyms> (77)
N/A

>  <Target> (77)
Endothelin Receptor

>  <Form> (77)
free base

>  <CAS> (77)
186497-07-4

>  <URL> (77)
http://selleckchem.com/products/Zibotentan(ZD4054).html

$$$$
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csChFnd80/07142514352D

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>  <Mol_ID> (78)
280

>  <Formula> (78)
C15H13N5OS

>  <MolWeight> (78)
311.36162

>  <Cat> (78)
S1459

>  <Name> (78)
Thiazovivin

>  <Synonyms> (78)
N/A

>  <Target> (78)
ROCK

>  <Form> (78)
free base

>  <CAS> (78)
1226056-71-8

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

$$$$
sp600125.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (79)
281

>  <Formula> (79)
C14H8N2O

>  <MolWeight> (79)
220.22612

>  <Cat> (79)
S1460

>  <Name> (79)
SP600125

>  <Synonyms> (79)
Nsc75890

>  <Target> (79)
Apoptosis related,Aurora Kinase,Autophagy,FLT3,JNK,Serine/threonin kinase,Trk receptor

>  <Form> (79)
free base

>  <CAS> (79)
129-56-6

>  <URL> (79)
http://selleckchem.com/products/SP600125.html

$$$$
Cyclamic acid.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (80)
286

>  <Formula> (80)
C6H13NO3S

>  <MolWeight> (80)
179.23732

>  <Cat> (80)
S4015

>  <Name> (80)
Cyclamic  acid

>  <Synonyms> (80)
NSC 220327

>  <Target> (80)
Others

>  <Form> (80)
free base

>  <CAS> (80)
100-88-9

>  <URL> (80)
http://selleckchem.com/products/cyclamic-acid.html

$$$$
TSU-68 (SU6668).cdx
csChFnd80/07142514352D

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>  <Mol_ID> (81)
287

>  <Formula> (81)
C18H18N2O3

>  <MolWeight> (81)
310.34712

>  <Cat> (81)
S1470

>  <Name> (81)
Orantinib (SU6668)

>  <Synonyms> (81)
TSU-68

>  <Target> (81)
PDGFR

>  <Form> (81)
free base

>  <CAS> (81)
252916-29-3

>  <URL> (81)
http://selleckchem.com/products/TSU-68(SU6668).html

$$$$
GSK429286A.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (82)
289

>  <Formula> (82)
C21H16F4N4O2

>  <MolWeight> (82)
432.3709528

>  <Cat> (82)
S1474

>  <Name> (82)
GSK429286A

>  <Synonyms> (82)
RHO-15

>  <Target> (82)
ROCK

>  <Form> (82)
free base

>  <CAS> (82)
864082-47-3

>  <URL> (82)
http://selleckchem.com/products/GSK429286A.html

$$$$
AS-703026.cdx
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M  END
>  <Mol_ID> (88)
310

>  <Formula> (88)
C20H30N4O2

>  <MolWeight> (88)
358.4778

>  <Cat> (88)
S1515

>  <Name> (88)
Pracinostat (SB939)

>  <Synonyms> (88)
N/A

>  <Target> (88)
Apoptosis related,HDAC

>  <Form> (88)
free base

>  <CAS> (88)
929016-96-6

>  <URL> (88)
http://selleckchem.com/products/SB939.html

$$$$
P529.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (89)
311

>  <Formula> (89)
C24H22O6

>  <MolWeight> (89)
406.42788

>  <Cat> (89)
S2238

>  <Name> (89)
Palomid 529 (P529)

>  <Synonyms> (89)
SG 00529

>  <Target> (89)
mTOR

>  <Form> (89)
free base

>  <CAS> (89)
914913-88-5

>  <URL> (89)
http://selleckchem.com/products/Palomid-529-P529.html

$$$$
AT7519.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (90)
313

>  <Formula> (90)
C16H17Cl2N5O2

>  <MolWeight> (90)
382.24448

>  <Cat> (90)
S1524

>  <Name> (90)
AT7519

>  <Synonyms> (90)
N/A

>  <Target> (90)
Apoptosis related,CDK,GSK-3

>  <Form> (90)
Free Base

>  <CAS> (90)
844442-38-2

>  <URL> (90)
http://selleckchem.com/products/AT7519.html

$$$$
A-966492.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (91)
317

>  <Formula> (91)
C18H17FN4O

>  <MolWeight> (91)
324.3521832

>  <Cat> (91)
S2197

>  <Name> (91)
A-966492

>  <Synonyms> (91)
N/A

>  <Target> (91)
PARP

>  <Form> (91)
free base

>  <CAS> (91)
934162-61-5

>  <URL> (91)
http://selleckchem.com/products/A-966492.html

$$$$
BIX02188.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (92)
319

>  <Formula> (92)
C26H26N4O2

>  <MolWeight> (92)
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>  <Cat> (92)
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>  <Name> (92)
BIX 02188

>  <Synonyms> (92)
N/A

>  <Target> (92)
MEK

>  <Form> (92)
free base

>  <CAS> (92)
1094614-84-2

>  <URL> (92)
http://selleckchem.com/products/BIX-02188.html

$$$$
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ERK,MEK

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free base

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>  <URL> (93)
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N/A

>  <Target> (94)
Chk

>  <Form> (94)
free base

>  <CAS> (94)
860352-01-8

>  <URL> (94)
http://selleckchem.com/products/AZD7762.html

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325

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>  <Synonyms> (95)
N/A

>  <Target> (95)
Apoptosis related,FLT3,Syk

>  <Form> (95)
free base

>  <CAS> (95)
841290-80-0

>  <URL> (95)
http://selleckchem.com/products/R406(free-base).html

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>  <Mol_ID> (96)
326

>  <Formula> (96)
C17H14O4

>  <MolWeight> (96)
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>  <Cat> (96)
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>  <Name> (96)
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>  <Synonyms> (96)
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>  <Target> (96)
Antiviral,IFN,STING,TNF-alpha,VDA

>  <Form> (96)
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>  <CAS> (96)
117570-53-3

>  <URL> (96)
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>  <Synonyms> (97)
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>  <Target> (97)
Apoptosis related,Autophagy,mTOR

>  <Form> (97)
free base

>  <CAS> (97)
1009298-09-2

>  <URL> (97)
http://selleckchem.com/products/AZD8055.html

$$$$
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csChFnd80/07142514352D

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>  <Mol_ID> (98)
334

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>  <Target> (98)
Sirtuin

>  <Form> (98)
free base

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

>  <URL> (98)
http://selleckchem.com/products/EX-527.html

$$$$
KRN633.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (99)
337

>  <Formula> (99)
C20H21ClN4O4

>  <MolWeight> (99)
416.85814

>  <Cat> (99)
S1557

>  <Name> (99)
KRN 633

>  <Synonyms> (99)
N/A

>  <Target> (99)
VEGFR

>  <Form> (99)
free base

>  <CAS> (99)
286370-15-8

>  <URL> (99)
http://selleckchem.com/products/KRN-633.html

$$$$
AT7867.cdx
csChFnd80/07142514352D

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C20H20ClN3

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AT7867

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N/A

>  <Target> (100)
Akt,S6 Kinase

>  <Form> (100)
free base

>  <CAS> (100)
857531-00-1

>  <URL> (100)
http://selleckchem.com/products/AT7867.html

$$$$
BS-181.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (101)
345

>  <Formula> (101)
C22H33ClN6

>  <MolWeight> (101)
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>  <Cat> (101)
S1572

>  <Name> (101)
BS-181 HCl

>  <Synonyms> (101)
N/A

>  <Target> (101)
CDK

>  <Form> (101)
Hydrochloride

>  <CAS> (101)
1397219-81-6

>  <URL> (101)
http://selleckchem.com/products/BS-181.html

$$$$
Tie 2k inase inhibitor.cdx
csChFnd80/07142514352D

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   12.7282    2.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1282    2.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1282    4.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2233    3.4976    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   16.9209    2.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9209    4.7058    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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  8  9  1  0  0  0  0
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 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 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  2  0  0  0  0
 17 14  1  0  0  0  0
 16 18  1  0  0  0  0
 14 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
 18 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 18  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (102)
348

>  <Formula> (102)
C26H21N3O2S

>  <MolWeight> (102)
439.52884

>  <Cat> (102)
S1577

>  <Name> (102)
Tie2 kinase inhibitor

>  <Synonyms> (102)
N/A

>  <Target> (102)
Tie-2

>  <Form> (102)
free base

>  <CAS> (102)
948557-43-5

>  <URL> (102)
http://selleckchem.com/products/Tie2-kinase-inhibitor.html

$$$$
Semagacestat.cdx
csChFnd80/07142514352D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    1.3976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9791    1.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9791    0.2139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2404    2.2213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5520    3.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6791    4.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2791    4.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4062    3.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7177    2.2213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3312    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7676    5.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3832    6.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0218    3.7949    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
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  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
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 12 13  2  0  0  0  0
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 14 15  1  0  0  0  0
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 19 12  1  0  0  0  0
 14 20  1  0  0  0  0
 19 10  1  1  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
  2 25  1  6  0  0  0
  8 26  1  6  0  0  0
M  END
>  <Mol_ID> (103)
352

>  <Formula> (103)
C19H27N3O4

>  <MolWeight> (103)
361.43538

>  <Cat> (103)
S1594

>  <Name> (103)
Semagacestat (LY450139)

>  <Synonyms> (103)
N/A

>  <Target> (103)
Beta Amyloid,Notch,Secretase

>  <Form> (103)
free base

>  <CAS> (103)
425386-60-3

>  <URL> (103)
http://selleckchem.com/products/Semagacestat(LY450139).html

$$$$
PF 3716556.cdx
csChFnd80/07142514352D

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.4038    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2536    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7975    1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6204    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7975    3.9253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0155    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 N   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
    4.8329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    3.4878    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
    0.0000    1.3951    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
  3 11  1  0  0  0  0
  7 12  1  1  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  1  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 18  2  0  0  0  0
 20 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (104)
485

>  <Formula> (104)
C22H26N4O3

>  <MolWeight> (104)
394.46684

>  <Cat> (104)
S2222

>  <Name> (104)
PF-3716556

>  <Synonyms> (104)
N/A

>  <Target> (104)
ATPase,Proton Pump

>  <Form> (104)
Free Base

>  <CAS> (104)
928774-43-0

>  <URL> (104)
http://selleckchem.com/products/PF-3716556.html

$$$$
Sclareolide.cdx
csChFnd80/07142514352D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.5495    2.7875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5495    1.3875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7620    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.7875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7620    3.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1868    3.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1868    4.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    4.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    3.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    0.9549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5868    3.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5492    2.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0620    4.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8495    3.9999    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
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  2  1  0  0  0  0
 12 14  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  2 17  1  6  0  0  0
  6 18  1  6  0  0  0
  5 19  1  1  0  0  0
  1 20  1  1  0  0  0
M  END
>  <Mol_ID> (105)
493

>  <Formula> (105)
C16H26O2

>  <MolWeight> (105)
250.37644

>  <Cat> (105)
S2355

>  <Name> (105)
Sclareolide

>  <Synonyms> (105)
Norambreinolide

>  <Target> (105)
Others

>  <Form> (105)
free base

>  <CAS> (105)
564-20-5

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

$$$$
Shikimic acid.cdx
csChFnd80/07142514352D

 12 12  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  3  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
    3.6331    2.0951    0.0000 C   0  0  1  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
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2879    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
    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
  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  2  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
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  1  0  0  0
M  END
>  <Mol_ID> (106)
494

>  <Formula> (106)
C7H10O5

>  <MolWeight> (106)
174.1513

>  <Cat> (106)
S2356

>  <Name> (106)
Shikimic Acid

>  <Synonyms> (106)
Shikimate

>  <Target> (106)
Others

>  <Form> (106)
free base

>  <CAS> (106)
138-59-0

>  <URL> (106)
http://selleckchem.com/products/Shikimic-acid(Shikimate).html

$$$$
Tangeretin.cdx
csChFnd80/07142514352D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.5605    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4640    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4599    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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  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
  7 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
 15 18  1  0  0  0  0
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  6 20  1  0  0  0  0
  1 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 21  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (107)
499

>  <Formula> (107)
C20H20O7

>  <MolWeight> (107)
372.3686

>  <Cat> (107)
S2363

>  <Name> (107)
Tangeretin

>  <Synonyms> (107)
Tangeritin

>  <Target> (107)
Antioxidant

>  <Form> (107)
free base

>  <CAS> (107)
481-53-8

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

$$$$
Vanillylacetone.cdx
csChFnd80/07142514352D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   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
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2854    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
  3  8  1  0  0  0  0
  8  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
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (108)
504

>  <Formula> (108)
C11H14O3

>  <MolWeight> (108)
194.22706

>  <Cat> (108)
S2371

>  <Name> (108)
Vanillylacetone

>  <Synonyms> (108)
NSC 15335

>  <Target> (108)
NF-¦ÊB

>  <Form> (108)
free base

>  <CAS> (108)
122-48-5

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

$$$$
Xanthone.cdx
csChFnd80/07142514352D

 15 17  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 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
    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 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
  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  2  0  0  0  0
M  END
>  <Mol_ID> (109)
505

>  <Formula> (109)
C13H8O2

>  <MolWeight> (109)
196.20142

>  <Cat> (109)
S2372

>  <Name> (109)
Xanthone

>  <Synonyms> (109)
Genicide

>  <Target> (109)
ADC Cytotoxin

>  <Form> (109)
free base

>  <CAS> (109)
90-47-1

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

$$$$
Biochanin A.cdx
csChFnd80/07142514352D

 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
    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  0  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  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    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
    7.2662    2.1000    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
    8.4786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7024    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
  7 12  2  0  0  0  0
  8 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
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (110)
510

>  <Formula> (110)
C16H12O5

>  <MolWeight> (110)
284.26348

>  <Cat> (110)
S2377

>  <Name> (110)
Biochanin A

>  <Synonyms> (110)
4-Methylgenistein

>  <Target> (110)
FAAH

>  <Form> (110)
free base

>  <CAS> (110)
491-80-5

>  <URL> (110)
http://selleckchem.com/products/Biochanin-A(4-Methylgenistein).html

$$$$
Hordenine.cdx
csChFnd80/07142514352D

 12 12  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
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 N   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
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    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
  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
  2 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (111)
517

>  <Formula> (111)
C10H15NO

>  <MolWeight> (111)
165.2322

>  <Cat> (111)
S2385

>  <Name> (111)
Hordenine

>  <Synonyms> (111)
N/A

>  <Target> (111)
Antibiotics,Bacterial

>  <Form> (111)
free base

>  <CAS> (111)
539-15-1

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

$$$$
PHA-848125.cdx
csChFnd80/07142514352D

 34 38  0  0  0  0  0  0  0  0999 V2000
    4.8387   11.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387   10.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512    9.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636   10.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636   11.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512   12.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.3422    8.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7346    8.2635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3040    9.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4084    7.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6691    9.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6559    8.8458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303   11.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301   12.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215   11.8793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210   10.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.7867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4956    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
   10.6559    7.4458    0.0000 C   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  1  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  4  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  1  2  1  0  0  0  0
  1 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
 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
 25 26  2  0  0  0  0
 26 21  1  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  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 15 34  1  0  0  0  0
M  END
>  <Mol_ID> (112)
536

>  <Formula> (112)
C25H32N8O

>  <MolWeight> (112)
460.57458

>  <Cat> (112)
S2751

>  <Name> (112)
Milciclib (PHA-848125)

>  <Synonyms> (112)
N/A

>  <Target> (112)
Autophagy,CDK

>  <Form> (112)
free base

>  <CAS> (112)
802539-81-7

>  <URL> (112)
http://selleckchem.com/products/pha-848125.html

$$$$
AT13387.cdx
csChFnd80/07142514352D

 30 33  0  0  0  0  0  0  0  0999 V2000
   12.0414    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7414    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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539

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N/A

>  <Target> (113)
HSP (HSP90)

>  <Form> (113)
free base

>  <CAS> (113)
912999-49-6

>  <URL> (113)
http://selleckchem.com/products/at13387.html

$$$$
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csChFnd80/07142514352D

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>  <Mol_ID> (114)
540

>  <Formula> (114)
C27H25N5O2

>  <MolWeight> (114)
451.5197

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S2746

>  <Name> (114)
AZ 628

>  <Synonyms> (114)
N/A

>  <Target> (114)
Apoptosis related,Raf

>  <Form> (114)
free base

>  <CAS> (114)
878739-06-1

>  <URL> (114)
http://selleckchem.com/products/az628.html

$$$$
CHIR-98014.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (115)
541

>  <Formula> (115)
C20H17Cl2N9O2

>  <MolWeight> (115)
486.31408

>  <Cat> (115)
S2745

>  <Name> (115)
CHIR-98014

>  <Synonyms> (115)
CT98014

>  <Target> (115)
GSK-3

>  <Form> (115)
free base

>  <CAS> (115)
252935-94-7

>  <URL> (115)
http://selleckchem.com/products/chir-98014.html

$$$$
Ganetespib(STA-9090).cdx
csChFnd80/07142514352D

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>  <Mol_ID> (116)
542

>  <Formula> (116)
C20H20N4O3

>  <MolWeight> (116)
364.3978

>  <Cat> (116)
S1159

>  <Name> (116)
Ganetespib (STA-9090)

>  <Synonyms> (116)
N/A

>  <Target> (116)
Apoptosis related,HSP (HSP90)

>  <Form> (116)
free base

>  <CAS> (116)
888216-25-9

>  <URL> (116)
http://selleckchem.com/products/ganetespib-sta-9090.html

$$$$
GW788388(1).cdx
csChFnd80/07142514352D

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TGF-beta/Smad

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free base

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452342-67-5

>  <URL> (117)
http://selleckchem.com/products/gw788388.html

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SCD

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free base

>  <CAS> (118)
1030612-90-8

>  <URL> (118)
http://selleckchem.com/products/mk-8245.html

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548

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C25H21N7O3

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YM201636

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N/A

>  <Target> (119)
Autophagy,PI3K,PIKfyve

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free base

>  <CAS> (119)
371942-69-7

>  <URL> (119)
http://selleckchem.com/products/ym201636.html

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IGF-1R

>  <Form> (120)
free base

>  <CAS> (120)
65678-07-1

>  <URL> (120)
http://selleckchem.com/products/ag-1024-tyrphostin.html

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>  <Mol_ID> (121)
553

>  <Formula> (121)
C23H19N3O2

>  <MolWeight> (121)
369.41586

>  <Cat> (121)
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>  <Name> (121)
Tivantinib (ARQ 197)

>  <Synonyms> (121)
N/A

>  <Target> (121)
Apoptosis related,c-Met

>  <Form> (121)
free base

>  <CAS> (121)
905854-02-6

>  <URL> (121)
http://selleckchem.com/products/arq-197.html

$$$$
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csChFnd80/07142514352D

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>  <Mol_ID> (122)
555

>  <Formula> (122)
C20H23BrN8O

>  <MolWeight> (122)
471.35362

>  <Cat> (122)
S1275

>  <Name> (122)
BX-912

>  <Synonyms> (122)
N/A

>  <Target> (122)
PDK

>  <Form> (122)
free base

>  <CAS> (122)
702674-56-4

>  <URL> (122)
http://selleckchem.com/products/bx-912.html

$$$$
CEP-18770.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (123)
556

>  <Formula> (123)
C21H28BN3O5

>  <MolWeight> (123)
413.27512

>  <Cat> (123)
S1157

>  <Name> (123)
Delanzomib (CEP-18770)

>  <Synonyms> (123)
N/A

>  <Target> (123)
Proteasome

>  <Form> (123)
free base

>  <CAS> (123)
847499-27-8

>  <URL> (123)
http://selleckchem.com/products/cep-18770.html

$$$$
NVP-BVU972.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (124)
557

>  <Formula> (124)
C20H16N6

>  <MolWeight> (124)
340.38124

>  <Cat> (124)
S2761

>  <Name> (124)
NVP-BVU972

>  <Synonyms> (124)
N/A

>  <Target> (124)
c-Met

>  <Form> (124)
free base

>  <CAS> (124)
1185763-69-2

>  <URL> (124)
http://selleckchem.com/products/nvp-bvu972.html

$$$$
PCI-34051.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (125)
558

>  <Formula> (125)
C17H16N2O3

>  <MolWeight> (125)
296.32054

>  <Cat> (125)
S2012

>  <Name> (125)
PCI-34051

>  <Synonyms> (125)
N/A

>  <Target> (125)
Apoptosis related,HDAC

>  <Form> (125)
free base

>  <CAS> (125)
950762-95-5

>  <URL> (125)
http://selleckchem.com/products/pci-34051.html

$$$$
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csChFnd80/07142514352D

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N-Phthalyl-L-tryptophan

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DNA Methyltransferase

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free base

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48208-26-0

>  <URL> (126)
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TRP Channel

>  <Form> (127)
free base

>  <CAS> (127)
501951-42-4

>  <URL> (127)
http://selleckchem.com/products/sb705498.html

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CDK

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582315-72-8

>  <URL> (128)
http://selleckchem.com/products/bms-265246.html

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694433-59-5

>  <URL> (129)
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 15  5  1  0  0  0  0
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M  END
>  <Mol_ID> (130)
569

>  <Formula> (130)
C24H25N5O5S

>  <MolWeight> (130)
495.5508

>  <Cat> (130)
S2774

>  <Name> (130)
MK-2461

>  <Synonyms> (130)
N/A

>  <Target> (130)
c-Met,FGFR,PDGFR,RON

>  <Form> (130)
free base

>  <CAS> (130)
917879-39-1

>  <URL> (130)
http://selleckchem.com/products/mk-2461.html

$$$$
Nocodazole.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (131)
570

>  <Formula> (131)
C14H11N3O3S

>  <MolWeight> (131)
301.32044

>  <Cat> (131)
S2775

>  <Name> (131)
Nocodazole (R17934)

>  <Synonyms> (131)
Oncodazole, NSC238159

>  <Target> (131)
Apoptosis related,Autophagy,Bcr-Abl,CRISPR/Cas9,Microtubule Associated

>  <Form> (131)
free base

>  <CAS> (131)
31430-18-9

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

$$$$
PF-5274857.cdx
csChFnd80/07142514352D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (132)
572

>  <Formula> (132)
C20H25ClN4O3S

>  <MolWeight> (132)
436.9555

>  <Cat> (132)
S2777

>  <Name> (132)
PF-5274857

>  <Synonyms> (132)
N/A

>  <Target> (132)
Hedgehog/Smoothened

>  <Form> (132)
free base

>  <CAS> (132)
1373615-35-0

>  <URL> (132)
http://selleckchem.com/products/pf-5274857.html

$$$$
GW842166x.cdx
csChFnd80/07142514352D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (133)
573

>  <Formula> (133)
C18H17Cl2F3N4O2

>  <MolWeight> (133)
449.2543896

>  <Cat> (133)
S2778

>  <Name> (133)
GW842166X

>  <Synonyms> (133)
N/A

>  <Target> (133)
Cannabinoid Receptor

>  <Form> (133)
free base

>  <CAS> (133)
666260-75-9

>  <URL> (133)
http://selleckchem.com/products/gw-842166x.html

$$$$
M344.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (134)
574

>  <Formula> (134)
C16H25N3O3

>  <MolWeight> (134)
307.388

>  <Cat> (134)
S2779

>  <Name> (134)
M344

>  <Synonyms> (134)
N/A

>  <Target> (134)
HDAC

>  <Form> (134)
free base

>  <CAS> (134)
251456-60-7

>  <URL> (134)
http://selleckchem.com/products/m344.html

$$$$
RITA (NSC 652287).cdx
csChFnd80/07142514352D

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>  <Mol_ID> (135)
575

>  <Formula> (135)
C14H12O3S2

>  <MolWeight> (135)
292.37328

>  <Cat> (135)
S2781

>  <Name> (135)
RITA (NSC 652287)

>  <Synonyms> (135)
N/A

>  <Target> (135)
E3 Ligase ,p53

>  <Form> (135)
free base

>  <CAS> (135)
213261-59-7

>  <URL> (135)
http://selleckchem.com/products/rita-nsc-652287.html

$$$$
AZD2014.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (136)
576

>  <Formula> (136)
C25H30N6O3

>  <MolWeight> (136)
462.5441

>  <Cat> (136)
S2783

>  <Name> (136)
Vistusertib (AZD2014)

>  <Synonyms> (136)
N/A

>  <Target> (136)
Apoptosis related,Autophagy,mTOR

>  <Form> (136)
free base

>  <CAS> (136)
1009298-59-2

>  <URL> (136)
http://selleckchem.com/products/azd2014.html

$$$$
A-803467.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (137)
578

>  <Formula> (137)
C19H16ClNO4

>  <MolWeight> (137)
357.78764

>  <Cat> (137)
S2785

>  <Name> (137)
A-803467

>  <Synonyms> (137)
N/A

>  <Target> (137)
Sodium Channel

>  <Form> (137)
free base

>  <CAS> (137)
944261-79-4

>  <URL> (137)
http://selleckchem.com/products/a-803467.html

$$$$
WP1066.cdx
csChFnd80/07142514352D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (138)
583

>  <Formula> (138)
C17H14BrN3O

>  <MolWeight> (138)
356.21656

>  <Cat> (138)
S2796

>  <Name> (138)
WP1066

>  <Synonyms> (138)
N/A

>  <Target> (138)
Apoptosis related,JAK,STAT

>  <Form> (138)
free base

>  <CAS> (138)
857064-38-1

>  <URL> (138)
http://selleckchem.com/products/wp1066.html

$$$$
PMSF.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (139)
589

>  <Formula> (139)
C7H7FO2S

>  <MolWeight> (139)
174.1926832

>  <Cat> (139)
S3025

>  <Name> (139)
PMSF

>  <Synonyms> (139)
Phenylmethylsulfonyl Fluoride, Benzylsulfonyl fluoride

>  <Target> (139)
Cysteine Protease,Serine Protease

>  <Form> (139)
free base

>  <CAS> (139)
329-98-6

>  <URL> (139)
http://selleckchem.com/products/pmsf-phenylmethylsulfonyl-fluoride.html

$$$$
Piceatannol.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (140)
590

>  <Formula> (140)
C14H12O4

>  <MolWeight> (140)
244.24268

>  <Cat> (140)
S3026

>  <Name> (140)
Piceatannol

>  <Synonyms> (140)
N/A

>  <Target> (140)
Arginase,Syk

>  <Form> (140)
free base

>  <CAS> (140)
10083-24-6

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

$$$$
Sotrastaurin£¨AEB071£©.cdx
csChFnd80/07142514352D

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591

>  <Formula> (141)
C25H22N6O2

>  <MolWeight> (141)
438.48118

>  <Cat> (141)
S2791

>  <Name> (141)
Sotrastaurin (AEB071)

>  <Synonyms> (141)
AEB071

>  <Target> (141)
PKC

>  <Form> (141)
free base

>  <CAS> (141)
425637-18-9

>  <URL> (141)
http://selleckchem.com/products/sotrastaurin-aeb071.html

$$$$
VU 0357121.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (142)
592

>  <Formula> (142)
C17H17F2NO2

>  <MolWeight> (142)
305.3191864

>  <Cat> (142)
S2795

>  <Name> (142)
VU 0357121

>  <Synonyms> (142)
N/A

>  <Target> (142)
GluR

>  <Form> (142)
free base

>  <CAS> (142)
433967-28-3

>  <URL> (142)
http://selleckchem.com/products/vu-0357121.html

$$$$
Bindarit.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (143)
596

>  <Formula> (143)
C19H20N2O3

>  <MolWeight> (143)
324.3737

>  <Cat> (143)
S3032

>  <Name> (143)
Bindarit (AF?2838)

>  <Synonyms> (143)
AF 2838

>  <Target> (143)
CCR,Immunology & Inflammation related

>  <Form> (143)
free base

>  <CAS> (143)
130641-38-2

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

$$$$
VN124-1£¨TOK-001£©.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (144)
597

>  <Formula> (144)
C26H32N2O

>  <MolWeight> (144)
388.54508

>  <Cat> (144)
S2803

>  <Name> (144)
Galeterone

>  <Synonyms> (144)
TOK-001

>  <Target> (144)
Androgen Receptor,P450 (e.g. CYP17)

>  <Form> (144)
free base

>  <CAS> (144)
851983-85-2

>  <URL> (144)
http://selleckchem.com/products/galeterone-tok-001.html

$$$$
AZD4547.cdx
csChFnd80/07142514352D

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Akt

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free base

>  <CAS> (146)
1001264-89-6

>  <URL> (146)
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csChFnd80/07142514352D

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2-Nitroimidazole

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free base

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527-73-1

>  <URL> (147)
http://selleckchem.com/products/Azomycin(2-Nitroimidazole).html

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HER2

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free base

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148741-30-4

>  <URL> (148)
http://selleckchem.com/products/tyrphostin-ag-879-ag-879.html

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csChFnd80/07142514352D

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Torin 2

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N/A

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Apoptosis related,ATM/ATR,Autophagy,DNA-PK,mTOR

>  <Form> (149)
free base

>  <CAS> (149)
1223001-51-1

>  <URL> (149)
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csChFnd80/07142514352D

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M  END
>  <Mol_ID> (150)
608

>  <Formula> (150)
C24H26N6O2S

>  <MolWeight> (150)
462.56724

>  <Cat> (150)
S2806

>  <Name> (150)
CEP-33779

>  <Synonyms> (150)
N/A

>  <Target> (150)
JAK

>  <Form> (150)
free base

>  <CAS> (150)
1257704-57-6

>  <URL> (150)
http://selleckchem.com/products/cep33779.html

$$$$
CI994.cdx
csChFnd80/07142514352D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (151)
609

>  <Formula> (151)
C15H15N3O2

>  <MolWeight> (151)
269.2985

>  <Cat> (151)
S2818

>  <Name> (151)
Tacedinaline (CI994)

>  <Synonyms> (151)
PD-123654, GOE-5549, Acetyldinaline

>  <Target> (151)
HDAC

>  <Form> (151)
free base

>  <CAS> (151)
112522-64-2

>  <URL> (151)
http://selleckchem.com/products/ci994-tacedinaline.html

$$$$
NVP-TAE226.cdx
csChFnd80/07142514352D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (152)
612

>  <Formula> (152)
C23H25ClN6O3

>  <MolWeight> (152)
468.936

>  <Cat> (152)
S2820

>  <Name> (152)
TAE226 (NVP-TAE226)

>  <Synonyms> (152)
N/A

>  <Target> (152)
Apoptosis related,FAK,Pyk2

>  <Form> (152)
free base

>  <CAS> (152)
761437-28-9

>  <URL> (152)
http://selleckchem.com/products/nvp-tae226.html

$$$$
Sesamin.cdx
csChFnd80/07142514352D

 28 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (153)
614

>  <Formula> (153)
C20H18O6

>  <MolWeight> (153)
354.35332

>  <Cat> (153)
S2392

>  <Name> (153)
Sesamin

>  <Synonyms> (153)
Fagarol, Fsesamin

>  <Target> (153)
Others

>  <Form> (153)
free base

>  <CAS> (153)
607-80-7

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

$$$$
Naringenin.cdx
csChFnd80/07142514352D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (154)
616

>  <Formula> (154)
C15H12O5

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free base

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480-41-1

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869357-68-6

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free base

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Chloride

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732302-99-7

>  <URL> (159)
http://selleckchem.com/products/ITF2357(Givinostat).html

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PARP

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free base

>  <CAS> (160)
328543-09-5

>  <URL> (160)
http://selleckchem.com/products/AG14361.html

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JAK

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free base

>  <CAS> (161)
1229236-86-5

>  <URL> (161)
http://selleckchem.com/products/LY2784544.html

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>  <URL> (162)
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662

>  <Formula> (163)
C24H30N6O2

>  <MolWeight> (163)
434.534

>  <Cat> (163)
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>  <Name> (163)
Lexibulin (CYT997)

>  <Synonyms> (163)
SRI-32007

>  <Target> (163)
Microtubule Associated

>  <Form> (163)
free base

>  <CAS> (163)
917111-44-5

>  <URL> (163)
http://selleckchem.com/products/CYT997.html

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664

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C23H15ClF2N4O3

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BMS-794833

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N/A

>  <Target> (164)
c-Met,RON,VEGFR

>  <Form> (164)
free base

>  <CAS> (164)
1174046-72-0

>  <URL> (164)
http://selleckchem.com/products/BMS-794833.html

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csChFnd80/07142514352D

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666

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>  <MolWeight> (165)
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OSI-420

>  <Synonyms> (165)
DesMethyl Erlotinib (CP-473420) HCl

>  <Target> (165)
EGFR

>  <Form> (165)
Hydrochloride

>  <CAS> (165)
183320-51-6

>  <URL> (165)
http://selleckchem.com/products/OSI-420-Desmethyl-Erlotinib,CP-473420.html

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>  <Mol_ID> (166)
667

>  <Formula> (166)
C22H19N7O

>  <MolWeight> (166)
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PIK-293

>  <Synonyms> (166)
N/A

>  <Target> (166)
PI3K

>  <Form> (166)
free base

>  <CAS> (166)
900185-01-5

>  <URL> (166)
http://selleckchem.com/products/PIK-293.html

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csChFnd80/07142514352D

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668

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C18H16F2N6

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AZ 960

>  <Synonyms> (167)
N/A

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Apoptosis related,JAK

>  <Form> (167)
free base

>  <CAS> (167)
905586-69-8

>  <URL> (167)
http://selleckchem.com/products/AZ-960.html

$$$$
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csChFnd80/07142514352D

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>  <Name> (168)
DAPT (GSI-IX)

>  <Synonyms> (168)
LY-374973

>  <Target> (168)
Apoptosis related,Autophagy,Beta Amyloid,Secretase

>  <Form> (168)
free base

>  <CAS> (168)
208255-80-5

>  <URL> (168)
http://selleckchem.com/products/DAPT-GSI-IX.html

$$$$
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csChFnd80/07142514352D

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>  <Mol_ID> (169)
672

>  <Formula> (169)
C16H16N6O

>  <MolWeight> (169)
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>  <Cat> (169)
S2218

>  <Name> (169)
Torkinib (PP242)

>  <Synonyms> (169)
N/A

>  <Target> (169)
Apoptosis related,Autophagy,Mitophagy,mTOR

>  <Form> (169)
free base

>  <CAS> (169)
1092351-67-1

>  <URL> (169)
http://selleckchem.com/products/PP242.html

$$$$
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csChFnd80/07142514352D

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>  <Mol_ID> (170)
673

>  <Formula> (170)
C23H22N6O2

>  <MolWeight> (170)
414.45978

>  <Cat> (170)
S2219

>  <Name> (170)
Momelotinib (CYT387)

>  <Synonyms> (170)
LM-1149 , CYT11387

>  <Target> (170)
Apoptosis related,Autophagy,JAK

>  <Form> (170)
free base

>  <CAS> (170)
1056634-68-4

>  <URL> (170)
http://selleckchem.com/products/Cyt387.html

$$$$
SB 590885.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (171)
674

>  <Formula> (171)
C27H27N5O2

>  <MolWeight> (171)
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>  <Cat> (171)
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>  <Name> (171)
SB590885

>  <Synonyms> (171)
N/A

>  <Target> (171)
Raf

>  <Form> (171)
free base

>  <CAS> (171)
405554-55-4

>  <URL> (171)
http://selleckchem.com/products/SB590885.html

$$$$
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csChFnd80/07142514352D

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    6.1728    1.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9575    3.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1346    4.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7422    4.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222    5.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7020    6.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3450    3.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2081    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5956    1.4204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9872    4.3444    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  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  2  0  0  0  0
  6 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
 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 20  1  0  0  0  0
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M  END
>  <Mol_ID> (172)
676

>  <Formula> (172)
C18H16O7

>  <MolWeight> (172)
344.31544

>  <Cat> (172)
S2252

>  <Name> (172)
(+)-Usniacin

>  <Synonyms> (172)
D-Usnic Acid

>  <Target> (172)
Others

>  <Form> (172)
free base

>  <CAS> (172)
7562-61-0

>  <URL> (172)
http://selleckchem.com/products/Usniacin-D-Usnic-acid.html

$$$$
3-Indolebutyric acid.cdx
csChFnd80/07142514352D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1694    1.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    3.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    3.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5331    1.4359    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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  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  1  0  0  0  0
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  7 10  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (173)
677

>  <Formula> (173)
C12H13NO2

>  <MolWeight> (173)
203.23712

>  <Cat> (173)
S2253

>  <Name> (173)
3-Indolebutyric acid (IBA)

>  <Synonyms> (173)
N/A

>  <Target> (173)
Others

>  <Form> (173)
free base

>  <CAS> (173)
133-32-4

>  <URL> (173)
http://selleckchem.com/products/3-Indolebutyric-acid(IBA).html

$$$$
Asiatic acid.cdx
csChFnd80/07142514352D

 38 42  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.5249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4207    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4207    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.5249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    5.2249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.9077    5.9249    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  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
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 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
  1 23  1  6  0  0  0
  4 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 21 27  1  6  0  0  0
  3 28  1  6  0  0  0
  2 29  1  1  0  0  0
  3 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
 22 34  1  1  0  0  0
 17 35  1  1  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 28 38  1  0  0  0  0
M  END
>  <Mol_ID> (174)
685

>  <Formula> (174)
C30H48O5

>  <MolWeight> (174)
488.69912

>  <Cat> (174)
S2266

>  <Name> (174)
Asiatic Acid

>  <Synonyms> (174)
Dammarolic acid, Asiantic acid

>  <Target> (174)
p38 MAPK

>  <Form> (174)
free base

>  <CAS> (174)
464-92-6

>  <URL> (174)
http://selleckchem.com/products/Asiatic-acid.html

$$$$
Bilobalide.cdx
csChFnd80/07142514352D

 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
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 10 11  1  0  0  0  0
  5 11  1  6  0  0  0
  3 12  1  6  0  0  0
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 13 14  1  0  0  0  0
  6 14  1  6  0  0  0
 13 15  2  0  0  0  0
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  8 24  1  1  0  0  0
  6 25  1  1  0  0  0
M  END
>  <Mol_ID> (175)
693

>  <Formula> (175)
C15H18O8

>  <MolWeight> (175)
326.29862

>  <Cat> (175)
S2276

>  <Name> (175)
Bilobalide

>  <Synonyms> (175)
N/A

>  <Target> (175)
Others

>  <Form> (175)
free base

>  <CAS> (175)
33570-04-6

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

$$$$
Chrysin.cdx
csChFnd80/07142514352D

 19 21  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
    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
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    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  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  4  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 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
M  END
>  <Mol_ID> (176)
696

>  <Formula> (176)
C15H10O4

>  <MolWeight> (176)
254.2375

>  <Cat> (176)
S2281

>  <Name> (176)
Chrysin

>  <Synonyms> (176)
NSC 407436

>  <Target> (176)
Others

>  <Form> (176)
free base

>  <CAS> (176)
480-40-0

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

$$$$
Cryptotanshinone.cdx
csChFnd80/07142514352D

 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
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    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> (177)
698

>  <Formula> (177)
C19H20O3

>  <MolWeight> (177)
296.3603

>  <Cat> (177)
S2285

>  <Name> (177)
Cryptotanshinone

>  <Synonyms> (177)
Tanshinone C

>  <Target> (177)
Apoptosis related,Autophagy,STAT

>  <Form> (177)
free base

>  <CAS> (177)
35825-57-1

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

$$$$
Fisetin.cdx
csChFnd80/07142514352D

 21 23  0  0  0  0  0  0  0  0999 V2000
    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
    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
    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
    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
   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
  1  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  2  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 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
 16 21  1  0  0  0  0
M  END
>  <Mol_ID> (178)
707

>  <Formula> (178)
C15H10O6

>  <MolWeight> (178)
286.2363

>  <Cat> (178)
S2298

>  <Name> (178)
Fisetin

>  <Synonyms> (178)
N/A

>  <Target> (178)
Sirtuin

>  <Form> (178)
free base

>  <CAS> (178)
528-48-3

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

$$$$
Hesperetin.cdx
csChFnd80/07142514352D

 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> (179)
715

>  <Formula> (179)
C16H14O6

>  <MolWeight> (179)
302.27876

>  <Cat> (179)
S2308

>  <Name> (179)
Hesperetin

>  <Synonyms> (179)
N/A

>  <Target> (179)
Histamine Receptor,TGF-beta/Smad

>  <Form> (179)
free base

>  <CAS> (179)
520-33-2

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

$$$$
Indole-3-carbinol.cdx
csChFnd80/07142514352D

 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
    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
    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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (180)
720

>  <Formula> (180)
C9H9NO

>  <MolWeight> (180)
147.17386

>  <Cat> (180)
S2313

>  <Name> (180)
Indole-3-carbinol

>  <Synonyms> (180)
N/A

>  <Target> (180)
NF-¦ÊB

>  <Form> (180)
free base

>  <CAS> (180)
700-06-1

>  <URL> (180)
http://selleckchem.com/products/Indole-3-carbinol.html

$$$$
Limonin.cdx
csChFnd80/07142514352D

 37 43  0  0  0  0  0  0  0  0999 V2000
    8.7460    3.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7460    5.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5335    5.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3211    5.2849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3211    3.8849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5335    3.1849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1086    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    5.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    3.8849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1086    3.1849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6838    3.1849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6838    1.7849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8962    1.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1086    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.6175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.9212    4.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9542    3.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6838    0.3849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    2.4849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6661    8.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 12  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
 11 21  1  1  0  0  0
 20 21  1  0  0  0  0
 10 22  1  1  0  0  0
  5 23  1  1  0  0  0
  6 23  1  1  0  0  0
  1 24  2  0  0  0  0
 14 25  2  0  0  0  0
 12 26  1  6  0  0  0
  9 27  1  6  0  0  0
  4 28  1  6  0  0  0
  3 29  1  6  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 29  1  0  0  0  0
 15 34  1  6  0  0  0
 19 35  2  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
>  <Mol_ID> (181)
724

>  <Formula> (181)
C26H30O8

>  <MolWeight> (181)
470.5116

>  <Cat> (181)
S2319

>  <Name> (181)
Limonin

>  <Synonyms> (181)
N/A

>  <Target> (181)
HIV Protease

>  <Form> (181)
free base

>  <CAS> (181)
1180-71-8

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

$$$$
matrine.cdx
csChFnd80/07142514352D

 22 25  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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    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    6.3000    0.0000 C   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
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    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
  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  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 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
  6 19  1  6  0  0  0
 10 20  1  6  0  0  0
 11 21  1  1  0  0  0
  5 22  1  6  0  0  0
M  END
>  <Mol_ID> (182)
727

>  <Formula> (182)
C15H24N2O

>  <MolWeight> (182)
248.36386

>  <Cat> (182)
S2322

>  <Name> (182)
(+)-Matrine

>  <Synonyms> (182)
N/A

>  <Target> (182)
Opioid Receptor

>  <Form> (182)
free base

>  <CAS> (182)
519-02-8

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

$$$$
Nobiletin.cdx
csChFnd80/07142514352D

 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
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    3.6331    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (183)
734

>  <Formula> (183)
C21H22O8

>  <MolWeight> (183)
402.39458

>  <Cat> (183)
S2333

>  <Name> (183)
Nobiletin (NSC 76751)

>  <Synonyms> (183)
Hexamethoxyflavone

>  <Target> (183)
MMP

>  <Form> (183)
free base

>  <CAS> (183)
478-01-3

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

$$$$
Oridonin.cdx
csChFnd80/07142514352D

 28 32  0  0  0  0  0  0  0  0999 V2000
    2.5553    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5553    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7677    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3429    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3429    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5097    5.6673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1465    5.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    6.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    6.8823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9105    8.4019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4641    6.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1677    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062    7.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5654    1.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    4.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    7.8722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980    9.1019    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
  7  8  1  0  0  0  0
  8  1  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
  9 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15  9  1  0  0  0  0
  9  7  1  1  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  2  0  0  0  0
 10 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  6  0  0  0
  1 21  1  6  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  5 24  1  1  0  0  0
  6 25  1  1  0  0  0
 25 26  1  0  0  0  0
  7 26  1  1  0  0  0
 12 27  1  6  0  0  0
 13 28  1  6  0  0  0
M  END
>  <Mol_ID> (184)
736

>  <Formula> (184)
C20H28O6

>  <MolWeight> (184)
364.43272

>  <Cat> (184)
S2335

>  <Name> (184)
Oridonin (NSC-250682)

>  <Synonyms> (184)
Isodonol, Rubescenin

>  <Target> (184)
Akt,Bacterial

>  <Form> (184)
free base

>  <CAS> (184)
28957-04-2

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

$$$$
Phloretin.cdx
csChFnd80/07142514352D

 20 21  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
    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
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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
   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  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
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (185)
742

>  <Formula> (185)
C15H14O5

>  <MolWeight> (185)
274.26866

>  <Cat> (185)
S2342

>  <Name> (185)
Phloretin (RJC 02792)

>  <Synonyms> (185)
NSC 407292, Dihydronaringenin

>  <Target> (185)
SGLT

>  <Form> (185)
free base

>  <CAS> (185)
60-82-2

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

$$$$
Rutaecarpine.cdx
csChFnd80/07142514352D

 22 26  0  0  0  0  0  0  0  0999 V2000
    5.6805    4.7484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    2.6484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9618    0.0000    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  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  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 10  1  0  0  0  0
  4 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  5  1  0  0  0  0
 11 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 12  1  0  0  0  0
  6 22  2  0  0  0  0
M  END
>  <Mol_ID> (186)
747

>  <Formula> (186)
C18H13N3O

>  <MolWeight> (186)
287.31532

>  <Cat> (186)
S2349

>  <Name> (186)
Rutaecarpine

>  <Synonyms> (186)
Rutecarpine

>  <Target> (186)
COX

>  <Form> (186)
free base

>  <CAS> (186)
84-26-4

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

$$$$
Isoliquiritigenin.cdx
csChFnd80/07142514352D

 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
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    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
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    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> (187)
753

>  <Formula> (187)
C15H12O4

>  <MolWeight> (187)
256.25338

>  <Cat> (187)
S2404

>  <Name> (187)
Isoliquiritigenin

>  <Synonyms> (187)
N/A

>  <Target> (187)
Aldose Reductase

>  <Form> (187)
free base

>  <CAS> (187)
961-29-5

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

$$$$
Sophocarpine.cdx
csChFnd80/07142514352D

 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> (188)
754

>  <Formula> (188)
C15H22N2O

>  <MolWeight> (188)
246.34798

>  <Cat> (188)
S2405

>  <Name> (188)
Sophocarpine

>  <Synonyms> (188)
N/A

>  <Target> (188)
Potassium Channel

>  <Form> (188)
free base

>  <CAS> (188)
6483-15-4

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

$$$$
Chrysophanic acid.cdx
csChFnd80/07142514352D

 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> (189)
755

>  <Formula> (189)
C15H10O4

>  <MolWeight> (189)
254.2375

>  <Cat> (189)
S2406

>  <Name> (189)
Chrysophanic Acid

>  <Synonyms> (189)
Chrysophanol

>  <Target> (189)
EGFR,mTOR

>  <Form> (189)
free base

>  <CAS> (189)
481-74-3

>  <URL> (189)
http://selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

$$$$
Curcumol.cdx
csChFnd80/07142514352D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2570    4.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    3.2741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3515    2.4012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    2.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    3.9741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    5.2355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3515    5.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    2.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596    1.1533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7190    3.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    2.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863    6.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    3.9741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    4.2455    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  1  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  3  1  0  0  0  0
  1 11  2  0  0  0  0
 10 12  1  1  0  0  0
  5 13  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  6 16  1  0  0  0  0
  2 17  1  6  0  0  0
  6 18  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (190)
756

>  <Formula> (190)
C15H24O2

>  <MolWeight> (190)
236.34986

>  <Cat> (190)
S2407

>  <Name> (190)
Curcumol

>  <Synonyms> (190)
N/A

>  <Target> (190)
JAK

>  <Form> (190)
free base

>  <CAS> (190)
4871-97-0

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

$$$$
S3942 Cardamonin.cdx
csChFnd80/07142514352D

 20 21  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
    8.4871    2.8000    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
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.8998    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
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    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
    0.0000    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  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  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
 11 14  1  0  0  0  0
 13 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
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 13  9  2  3  0  0  0
M  CFW  20 B_NG_STER 3
M  END
>  <Mol_ID> (191)
765

>  <Formula> (191)
C16H14O4

>  <MolWeight> (191)
270.27996

>  <Cat> (191)
S3942

>  <Name> (191)
Cardamonin

>  <Synonyms> (191)
Alpinetin chalcone

>  <Target> (191)
TRP Channel

>  <Form> (191)
free base

>  <CAS> (191)
18956-16-6

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

$$$$
LY 411575.cdx
csChFnd80/07142514352D

 35 38  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    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  1  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
    7.2578    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6742    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4967    5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9359    2.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9622    1.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3000    1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6115    2.8645    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
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>  <Mol_ID> (192)
776

>  <Formula> (192)
C26H23F2N3O4

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LY411575

>  <Synonyms> (192)
N/A

>  <Target> (192)
Apoptosis related,Notch,Secretase

>  <Form> (192)
free base

>  <CAS> (192)
209984-57-6

>  <URL> (192)
http://selleckchem.com/products/ly-411575.html

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>  <Mol_ID> (193)
780

>  <Formula> (193)
C25H24F2N2O3

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>  <Cat> (193)
S2694

>  <Name> (193)
Turofexorate Isopropyl (XL335)

>  <Synonyms> (193)
Fxr 450

>  <Target> (193)
FXR

>  <Form> (193)
free base

>  <CAS> (193)
629664-81-9

>  <URL> (193)
http://selleckchem.com/products/way-362450.html

$$$$
Asaraldehyde.cdx
csChFnd80/07142514352D

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812

>  <Formula> (194)
C10H12O4

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196.19988

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S2531

>  <Name> (194)
Asaraldehyde

>  <Synonyms> (194)
Asaronaldehyde

>  <Target> (194)
COX

>  <Form> (194)
free base

>  <CAS> (194)
4460-86-0

>  <URL> (194)
http://selleckchem.com/products/Asaraldehyde-Asaronaldehyde.html

$$$$
PIK-294.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (195)
826

>  <Formula> (195)
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>  <Name> (195)
PIK-294

>  <Synonyms> (195)
N/A

>  <Target> (195)
PI3K

>  <Form> (195)
free base

>  <CAS> (195)
900185-02-6

>  <URL> (195)
http://selleckchem.com/products/PIK-294.html

$$$$
TAME.cdx
csChFnd80/07142514352D

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TAME

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>  <Target> (196)
APC,E3 Ligase

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free base

>  <CAS> (196)
901-47-3

>  <URL> (196)
http://selleckchem.com/products/TAME.html

$$$$
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332012-40-5

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CDK

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free base

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602306-29-6

>  <URL> (198)
http://selleckchem.com/products/AZD5438.html

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Omecamtiv mecarbil (CK-1827452)

>  <Synonyms> (199)
N/A

>  <Target> (199)
ATPase

>  <Form> (199)
free base

>  <CAS> (199)
873697-71-3

>  <URL> (199)
http://selleckchem.com/products/Omecamtiv-mecarbil-CK-1827452.html

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>  <CAS> (200)
1211877-36-9

>  <URL> (200)
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  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
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 12  7  1  1  0  0  0
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 13 14  1  0  0  0  0
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 20 15  1  0  0  0  0
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 25 12  1  0  0  0  0
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 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (201)
837

>  <Formula> (201)
C21H22N6O3

>  <MolWeight> (201)
406.43778

>  <Cat> (201)
S2624

>  <Name> (201)
OSI-027

>  <Synonyms> (201)
ASP4786, CERC 006, AEVI-006

>  <Target> (201)
Autophagy,mTOR

>  <Form> (201)
free base

>  <CAS> (201)
936890-98-1

>  <URL> (201)
http://selleckchem.com/products/OSI027.html

$$$$
PP121.cdx
csChFnd80/07142514352D

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  8  9  2  0  0  0  0
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 10 11  2  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  1 11  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
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M  END
>  <Mol_ID> (202)
838

>  <Formula> (202)
C17H17N7

>  <MolWeight> (202)
319.36378

>  <Cat> (202)
S2622

>  <Name> (202)
PP121

>  <Synonyms> (202)
N/A

>  <Target> (202)
Bcr-Abl,DNA-PK,mTOR,PDGFR,Src,VEGFR

>  <Form> (202)
free base

>  <CAS> (202)
1092788-83-4

>  <URL> (202)
http://selleckchem.com/products/PP121.html

$$$$
WP1130.cdx
csChFnd80/07142514352D

 24 25  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  2  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
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M  END
>  <Mol_ID> (203)
840

>  <Formula> (203)
C19H18BrN3O

>  <MolWeight> (203)
384.26972

>  <Cat> (203)
S2243

>  <Name> (203)
Degrasyn (WP1130)

>  <Synonyms> (203)
N/A

>  <Target> (203)
Apoptosis related,Autophagy,Bcr-Abl,DUB

>  <Form> (203)
free base

>  <CAS> (203)
856243-80-6

>  <URL> (203)
http://selleckchem.com/products/WP1130.html

$$$$
BKM-120.cdx
csChFnd80/07142514352D

 29 32  0  0  0  0  0  0  0  0999 V2000
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 13 14  1  0  0  0  0
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 17  8  1  0  0  0  0
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 29 18  1  0  0  0  0
M  END
>  <Mol_ID> (204)
847

>  <Formula> (204)
C18H21F3N6O2

>  <MolWeight> (204)
410.3935496

>  <Cat> (204)
S2247

>  <Name> (204)
Buparlisib (BKM120)

>  <Synonyms> (204)
NVP-BKM120

>  <Target> (204)
Apoptosis related,PI3K

>  <Form> (204)
free base

>  <CAS> (204)
944396-07-0

>  <URL> (204)
http://selleckchem.com/products/BKM-120.html

$$$$
CX-4945.cdx
csChFnd80/07142514352D

 25 28  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 14  8  1  0  0  0  0
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M  END
>  <Mol_ID> (205)
848

>  <Formula> (205)
C19H12ClN3O2

>  <MolWeight> (205)
349.77048

>  <Cat> (205)
S2248

>  <Name> (205)
Silmitasertib (CX-4945)

>  <Synonyms> (205)
N/A

>  <Target> (205)
Apoptosis related,Autophagy,Casein Kinase

>  <Form> (205)
free base

>  <CAS> (205)
1009820-21-6

>  <URL> (205)
http://selleckchem.com/products/cx-4945-silmitasertib.html

$$$$
LY2157299.cdx
csChFnd80/07142514352D

 28 32  0  0  0  0  0  0  0  0999 V2000
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TGF-beta/Smad

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free base

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700874-72-2

>  <URL> (206)
http://selleckchem.com/products/ly2157299.html

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CaSR

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free base

>  <CAS> (207)
284035-33-2

>  <URL> (207)
http://selleckchem.com/products/nps-2143.html

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KDS-4103

>  <Target> (208)
FAAH

>  <Form> (208)
free base

>  <CAS> (208)
546141-08-6

>  <URL> (208)
http://selleckchem.com/products/urb597.html

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N/A

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Akt,Apoptosis related,Autophagy

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free base

>  <CAS> (209)
885499-61-6

>  <URL> (209)
http://selleckchem.com/products/cct128930.html

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405168-58-3

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426219-18-3

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Ro 4584820

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CDK

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free base

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741713-40-6

>  <URL> (221)
http://selleckchem.com/products/r547.html

$$$$
SNX2112.cdx
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HSP (HSP90)

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free base

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908112-43-6

>  <URL> (222)
http://selleckchem.com/products/snx-2112.html

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mTOR

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1062159-35-6

>  <URL> (223)
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M  END
>  <Mol_ID> (224)
878

>  <Formula> (224)
C23H24FN9O

>  <MolWeight> (224)
461.4947632

>  <Cat> (224)
S1124

>  <Name> (224)
BMS-754807

>  <Synonyms> (224)
N/A

>  <Target> (224)
c-Met,IGF-1R,RON,Trk receptor

>  <Form> (224)
free base

>  <CAS> (224)
1001350-96-4

>  <URL> (224)
http://selleckchem.com/products/BMS-754807.html

$$$$
TWS119.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (225)
881

>  <Formula> (225)
C18H14N4O2

>  <MolWeight> (225)
318.32936

>  <Cat> (225)
S1590

>  <Name> (225)
TWS119

>  <Synonyms> (225)
N/A

>  <Target> (225)
Autophagy,GSK-3

>  <Form> (225)
free base

>  <CAS> (225)
601514-19-6

>  <URL> (225)
http://selleckchem.com/products/TWS119.html

$$$$
untitled.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (226)
882

>  <Formula> (226)
C25H26ClN5O3

>  <MolWeight> (226)
479.95864

>  <Cat> (226)
S1012

>  <Name> (226)
BMS-536924

>  <Synonyms> (226)
CS-0117

>  <Target> (226)
IGF-1R

>  <Form> (226)
free base

>  <CAS> (226)
468740-43-4

>  <URL> (226)
http://selleckchem.com/products/BMS-536924.html

$$$$
937174-76-0.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (227)
883

>  <Formula> (227)
C21H27N7O3

>  <MolWeight> (227)
425.48418

>  <Cat> (227)
S1113

>  <Name> (227)
GSK690693

>  <Synonyms> (227)
N/A

>  <Target> (227)
Akt,AMPK,Autophagy,DAPK,PKA,PKC,STING,ULK

>  <Form> (227)
free base

>  <CAS> (227)
937174-76-0

>  <URL> (227)
http://selleckchem.com/products/GSK690693.html

$$$$
Ginkgolide A.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (228)
885

>  <Formula> (228)
C20H24O9

>  <MolWeight> (228)
408.39916

>  <Cat> (228)
S2026

>  <Name> (228)
Ginkgolide A

>  <Synonyms> (228)
BN52020

>  <Target> (228)
GABA Receptor

>  <Form> (228)
free base

>  <CAS> (228)
15291-75-5

>  <URL> (228)
http://selleckchem.com/products/ginkgolide-a.html

$$$$
Ciproxifan.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (229)
887

>  <Formula> (229)
C20H22N2O6

>  <MolWeight> (229)
386.39848

>  <Cat> (229)
S2813

>  <Name> (229)
Ciproxifan Maleate

>  <Synonyms> (229)
FUB 359

>  <Target> (229)
Histamine Receptor

>  <Form> (229)
Maleate

>  <CAS> (229)
184025-19-2

>  <URL> (229)
http://selleckchem.com/products/ciproxifan.html

$$$$
LY2603618.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (230)
888

>  <Formula> (230)
C18H22BrN5O3

>  <MolWeight> (230)
436.30298

>  <Cat> (230)
S2626

>  <Name> (230)
Rabusertib (LY2603618)

>  <Synonyms> (230)
IC-83

>  <Target> (230)
Apoptosis related,Autophagy,Chk

>  <Form> (230)
free base

>  <CAS> (230)
911222-45-2

>  <URL> (230)
http://selleckchem.com/products/LY2603618-IC-83.html

$$$$
PF3845.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (231)
894

>  <Formula> (231)
C24H23F3N4O2

>  <MolWeight> (231)
456.4602296

>  <Cat> (231)
S2666

>  <Name> (231)
PF-3845

>  <Synonyms> (231)
N/A

>  <Target> (231)
FAAH

>  <Form> (231)
free base

>  <CAS> (231)
1196109-52-0

>  <URL> (231)
http://selleckchem.com/products/pf-3845.html

$$$$
BMY7378.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (232)
896

>  <Formula> (232)
C22H33Cl2N3O3

>  <MolWeight> (232)
458.42172

>  <Cat> (232)
S2691

>  <Name> (232)
BMY 7378 Dihydrochloride

>  <Synonyms> (232)
N/A

>  <Target> (232)
5-HT Receptor,Adrenergic Receptor

>  <Form> (232)
Dihydrochloride

>  <CAS> (232)
21102-95-4

>  <URL> (232)
http://selleckchem.com/products/bmy-7378.html

$$$$
A769662.cdx
csChFnd80/07142514352D

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901

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C20H12N2O3S

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A-769662

>  <Synonyms> (233)
N/A

>  <Target> (233)
AMPK,Fatty Acid Synthase

>  <Form> (233)
free base

>  <CAS> (233)
844499-71-4

>  <URL> (233)
http://selleckchem.com/products/a-769662.html

$$$$
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csChFnd80/07142514352D

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903

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C26H29N3O3

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431.52676

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S2700

>  <Name> (234)
Tirbanibulin

>  <Synonyms> (234)
KX2-391,KX 01

>  <Target> (234)
Src

>  <Form> (234)
free base

>  <CAS> (234)
897016-82-9

>  <URL> (234)
http://selleckchem.com/products/kx2-391.html

$$$$
CP91149.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (235)
904

>  <Formula> (235)
C21H22ClN3O3

>  <MolWeight> (235)
399.87068

>  <Cat> (235)
S2717

>  <Name> (235)
CP-91149

>  <Synonyms> (235)
N/A

>  <Target> (235)
Phosphorylase

>  <Form> (235)
free base

>  <CAS> (235)
186392-40-5

>  <URL> (235)
http://selleckchem.com/products/cp-91149.html

$$$$
YO 01027.cdx
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906

>  <Formula> (236)
C26H23F2N3O3

>  <MolWeight> (236)
463.4759264

>  <Cat> (236)
S2711

>  <Name> (236)
Dibenzazepine (YO-01027)

>  <Synonyms> (236)
DBZ

>  <Target> (236)
Notch,Secretase

>  <Form> (236)
free base

>  <CAS> (236)
209984-56-5

>  <URL> (236)
http://selleckchem.com/products/yo-01027.html

$$$$
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free base

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208260-29-1

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MPS1

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free base

>  <CAS> (238)
1124329-14-1

>  <URL> (238)
http://selleckchem.com/products/az-3146.html

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PI3K

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free base

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1007207-67-1

>  <URL> (239)
http://selleckchem.com/products/ch5132799.html

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free base

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1032754-93-0

>  <URL> (240)
http://selleckchem.com/products/GDC-0980-RG7422.html

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M  END
>  <Mol_ID> (241)
914

>  <Formula> (241)
C14H16ClF2N3S

>  <MolWeight> (241)
331.8117464

>  <Cat> (241)
S2695

>  <Name> (241)
Nepicastat (SYN-117) HCl

>  <Synonyms> (241)
N/A

>  <Target> (241)
Hydroxylase

>  <Form> (241)
Hydrochloride

>  <CAS> (241)
170151-24-3

>  <URL> (241)
http://selleckchem.com/products/nepicastat-hydrochloride.html

$$$$
ADONITOL.cdx
csChFnd80/07142514352D

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  4 10  1  1  0  0  0
M  END
>  <Mol_ID> (242)
919

>  <Formula> (242)
C5H12O5

>  <MolWeight> (242)
152.14578

>  <Cat> (242)
S2612

>  <Name> (242)
Ribitol

>  <Synonyms> (242)
Adonitol

>  <Target> (242)
Anti-infection

>  <Form> (242)
free base

>  <CAS> (242)
488-81-3

>  <URL> (242)
http://selleckchem.com/products/ribitol-adonitol.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (243)
921

>  <Formula> (243)
C21H21Cl2NO5

>  <MolWeight> (243)
438.30114

>  <Cat> (243)
S2679

>  <Name> (243)
Flavopiridol (L86-8275) HCl

>  <Synonyms> (243)
NSC 649890, Alvocidib, HMR-1275, DSP-2033

>  <Target> (243)
Autophagy,CDK,HIV

>  <Form> (243)
Hydrochloride

>  <CAS> (243)
131740-09-5

>  <URL> (243)
http://selleckchem.com/products/flavopiridol-hydrochloride.html

$$$$
PH797804.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (244)
922

>  <Formula> (244)
C22H19BrF2N2O3

>  <MolWeight> (244)
477.2986664

>  <Cat> (244)
S2726

>  <Name> (244)
PH-797804

>  <Synonyms> (244)
N/A

>  <Target> (244)
p38 MAPK

>  <Form> (244)
free base

>  <CAS> (244)
586379-66-0

>  <URL> (244)
http://selleckchem.com/products/ph-797804.html

$$$$
SB415286.cdx
csChFnd80/07142514352D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (245)
924

>  <Formula> (245)
C16H10ClN3O5

>  <MolWeight> (245)
359.7207

>  <Cat> (245)
S2729

>  <Name> (245)
SB415286

>  <Synonyms> (245)
N/A

>  <Target> (245)
Apoptosis related,GSK-3

>  <Form> (245)
free base

>  <CAS> (245)
264218-23-7

>  <URL> (245)
http://selleckchem.com/products/sb-415286.html

$$$$
INK 128.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (246)
925

>  <Formula> (246)
C15H15N7O

>  <MolWeight> (246)
309.3259

>  <Cat> (246)
S2811

>  <Name> (246)
Sapanisertib (MLN0128)

>  <Synonyms> (246)
INK 128,TAK-228

>  <Target> (246)
mTOR

>  <Form> (246)
free base

>  <CAS> (246)
1224844-38-5

>  <URL> (246)
http://selleckchem.com/products/ink128.html

$$$$
SCH727965.cdx
csChFnd80/07142514352D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (247)
927

>  <Formula> (247)
C21H28N6O2

>  <MolWeight> (247)
396.48602

>  <Cat> (247)
S2768

>  <Name> (247)
Dinaciclib (SCH727965)

>  <Synonyms> (247)
PS-095760

>  <Target> (247)
Caspase,CDK

>  <Form> (247)
free base

>  <CAS> (247)
779353-01-4

>  <URL> (247)
http://selleckchem.com/products/dinaciclib-sch727965.html

$$$$
CP868569.cdx
csChFnd80/07142514352D

 33 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (248)
929

>  <Formula> (248)
C26H29N5O2

>  <MolWeight> (248)
443.54076

>  <Cat> (248)
S2730

>  <Name> (248)
Crenolanib (CP-868596)

>  <Synonyms> (248)
ARO 002

>  <Target> (248)
FLT3,Mitophagy,PDGFR

>  <Form> (248)
free base

>  <CAS> (248)
670220-88-9

>  <URL> (248)
http://selleckchem.com/products/crenolanib-cp-868596.html

$$$$
PAC1.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (249)
933

>  <Formula> (249)
C23H28N4O2

>  <MolWeight> (249)
392.49402

>  <Cat> (249)
S2738

>  <Name> (249)
PAC-1

>  <Synonyms> (249)
N/A

>  <Target> (249)
Caspase

>  <Form> (249)
free base

>  <CAS> (249)
315183-21-2

>  <URL> (249)
http://selleckchem.com/products/pac-1.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/07142514352D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (250)
935

>  <Formula> (250)
C20H22ClN3O2

>  <MolWeight> (250)
371.86058

>  <Cat> (250)
S2627

>  <Name> (250)
Tubastatin A HCl

>  <Synonyms> (250)
TSA HCl

>  <Target> (250)
HDAC

>  <Form> (250)
Hydrochloride

>  <CAS> (250)
1310693-92-5

>  <URL> (250)
http://selleckchem.com/products/tubastatin-a-hcl.html

$$$$
AG-1478.cdx
csChFnd80/07142514352D

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936

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NSC 693255

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EGFR,HCV,PI4K

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free base

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153436-53-4,175178-82-2

>  <URL> (251)
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937

>  <Formula> (252)
C22H27N5O4

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>  <Cat> (252)
S2743

>  <Name> (252)
PF-04691502

>  <Synonyms> (252)
PF4691502

>  <Target> (252)
Akt,Apoptosis related,mTOR,PI3K

>  <Form> (252)
free base

>  <CAS> (252)
1013101-36-4

>  <URL> (252)
http://selleckchem.com/products/pf-04691502.html

$$$$
RS-127445.cdx
csChFnd80/07142514352D

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941

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C17H16FN3

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RS-127445

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MT500

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5-HT Receptor

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free base

>  <CAS> (253)
199864-87-4

>  <URL> (253)
http://selleckchem.com/products/rs-127445.html

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Alibendol.cdx
csChFnd80/07142514352D

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Alibendol

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Others

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free base

>  <CAS> (254)
26750-81-2

>  <URL> (254)
http://selleckchem.com/products/alibendol.html

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csChFnd80/07142514352D

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Sulphadimethoxine

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>  <URL> (255)
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  3  4  1  0  0  0  0
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  6 18  1  1  0  0  0
M  END
>  <Mol_ID> (256)
980

>  <Formula> (256)
C11H14O5

>  <MolWeight> (256)
226.22586

>  <Cat> (256)
S2412

>  <Name> (256)
Genipin

>  <Synonyms> (256)
(+)-Genipin

>  <Target> (256)
Apoptosis related

>  <Form> (256)
free base

>  <CAS> (256)
6902-77-8

>  <URL> (256)
http://selleckchem.com/products/genipin.html

$$$$
Geniposidic acid.cdx
csChFnd80/07142514352D

 28 30  0  0  0  0  0  0  0  0999 V2000
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 11 10  1  1  0  0  0
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 14 15  1  0  0  0  0
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 16 18  1  6  0  0  0
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 13 20  1  1  0  0  0
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  4 22  1  6  0  0  0
 20 23  1  0  0  0  0
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 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (257)
982

>  <Formula> (257)
C16H22O10

>  <MolWeight> (257)
374.33988

>  <Cat> (257)
S2413

>  <Name> (257)
Geniposidic acid

>  <Synonyms> (257)
N/A

>  <Target> (257)
Immunology & Inflammation related

>  <Form> (257)
free base

>  <CAS> (257)
27741-01-1

>  <URL> (257)
http://selleckchem.com/products/geniposidic-acid.html

$$$$
Scopine.cdx
csChFnd80/07142514352D

 15 17  0  0  0  0  0  0  0  0999 V2000
    2.1048    2.6731    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
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  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
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  1  7  1  0  0  0  0
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  3 10  1  6  0  0  0
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  4 14  1  6  0  0  0
  5 15  1  0  0  0  0
M  END
>  <Mol_ID> (258)
987

>  <Formula> (258)
C8H13NO2

>  <MolWeight> (258)
155.19432

>  <Cat> (258)
S2545

>  <Name> (258)
Scopine

>  <Synonyms> (258)
6,7-Epoxytropine

>  <Target> (258)
Adrenergic Receptor

>  <Form> (258)
free base

>  <CAS> (258)
498-45-3

>  <URL> (258)
http://selleckchem.com/products/scopine.html

$$$$
JNJ1661010.cdx
csChFnd80/07142514352D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.1484    3.7592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  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 11  1  0  0  0  0
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 17 18  1  0  0  0  0
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 20  8  1  0  0  0  0
 18 21  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (259)
996

>  <Formula> (259)
C19H19N5OS

>  <MolWeight> (259)
365.45206

>  <Cat> (259)
S2828

>  <Name> (259)
JNJ-1661010

>  <Synonyms> (259)
Takeda-25

>  <Target> (259)
FAAH

>  <Form> (259)
Free Base

>  <CAS> (259)
681136-29-8

>  <URL> (259)
http://selleckchem.com/products/jnj-1661010.html

$$$$
ML133 HCL.cdx
csChFnd80/07142514352D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3456    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
  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
 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
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 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
M  END
>  <Mol_ID> (260)
997

>  <Formula> (260)
C19H20ClNO

>  <MolWeight> (260)
313.8212

>  <Cat> (260)
S2825

>  <Name> (260)
ML133 HCl

>  <Synonyms> (260)
N/A

>  <Target> (260)
Potassium Channel

>  <Form> (260)
Hydrochloride

>  <CAS> (260)
1222781-70-5

>  <URL> (260)
http://selleckchem.com/products/Ml-133-hcl.html

$$$$
CP 673451.cdx
csChFnd80/07142514352D

 31 35  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (261)
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>  <MolWeight> (261)
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>  <Cat> (261)
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>  <Synonyms> (261)
N/A

>  <Target> (261)
PDGFR

>  <Form> (261)
free base

>  <CAS> (261)
343787-29-1

>  <URL> (261)
http://selleckchem.com/products/CP-673451.html

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>  <Formula> (262)
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LY2811376

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N/A

>  <Target> (262)
BACE,Beta Amyloid

>  <Form> (262)
free base

>  <CAS> (262)
1194044-20-6

>  <URL> (262)
http://selleckchem.com/products/LY2811376.html

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>  <Formula> (263)
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>  <MolWeight> (263)
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>  <Cat> (263)
S2690

>  <Name> (263)
ADX-47273

>  <Synonyms> (263)
BA 94673139

>  <Target> (263)
GluR

>  <Form> (263)
free base

>  <CAS> (263)
851881-60-2

>  <URL> (263)
http://selleckchem.com/products/adx-47273.html

$$$$
PHA.cdx
csChFnd80/07142514352D

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>  <MolWeight> (264)
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PHA-767491 HCl

>  <Synonyms> (264)
CAY10572, NMS 1116354

>  <Target> (264)
CDK

>  <Form> (264)
HCl

>  <CAS> (264)
942425-68-5

>  <URL> (264)
http://selleckchem.com/products/pha-767491.html

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TPCA-1.cdx
csChFnd80/07142514352D

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GW683965

>  <Target> (265)
Apoptosis related,I¦ÊB/IKK,NF-¦ÊB,STAT

>  <Form> (265)
free base

>  <CAS> (265)
507475-17-4

>  <URL> (265)
http://selleckchem.com/products/tpca-1.html

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csChFnd80/07142514352D

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>  <Target> (266)
5-HT Receptor

>  <Form> (266)
free base

>  <CAS> (266)
115-46-8

>  <URL> (266)
http://selleckchem.com/products/azacyclonol.html

$$$$
AZD 6482.cdx
csChFnd80/07142514352D

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AZD6482

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KIN-193

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PI3K

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free base

>  <CAS> (267)
1173900-33-8

>  <URL> (267)
http://selleckchem.com/products/azd6482.html

$$$$
Varlitinib(ARRY-334543).cdx
csChFnd80/07142514352D

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1039

>  <Formula> (268)
C22H19ClN6O2S

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Varlitinib

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ARRY334543

>  <Target> (268)
EGFR

>  <Form> (268)
free base

>  <CAS> (268)
845272-21-1

>  <URL> (268)
http://selleckchem.com/products/arry334543.html

$$$$
Tideglusib.cdx
csChFnd80/07142514352D

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C19H14N2O2S

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COVID-19,GSK-3

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free base

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865854-05-3

>  <URL> (269)
http://selleckchem.com/products/tideglusib.html

$$$$
BML-190.cdx
csChFnd80/07142514352D

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IMMA

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Cannabinoid Receptor

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free base

>  <CAS> (270)
2854-32-2

>  <URL> (270)
http://selleckchem.com/products/bml-190.html

$$$$
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csChFnd80/07142514352D

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M  END
>  <Mol_ID> (271)
1053

>  <Formula> (271)
C15H14N2O

>  <MolWeight> (271)
238.28446

>  <Cat> (271)
S2845

>  <Name> (271)
Semaxanib (SU5416)

>  <Synonyms> (271)
semaxinib

>  <Target> (271)
VEGFR

>  <Form> (271)
free base

>  <CAS> (271)
204005-46-9

>  <URL> (271)
http://selleckchem.com/products/semaxanib-su5416.html

$$$$
SAR131675.cdx
csChFnd80/07142514352D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (272)
1054

>  <Formula> (272)
C18H22N4O4

>  <MolWeight> (272)
358.39168

>  <Cat> (272)
S2842

>  <Name> (272)
SAR131675

>  <Synonyms> (272)
N/A

>  <Target> (272)
VEGFR

>  <Form> (272)
free base

>  <CAS> (272)
1433953-83-3

>  <URL> (272)
http://selleckchem.com/products/sar131675.html

$$$$
SB-269970 HCl.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (273)
1056

>  <Formula> (273)
C18H29ClN2O3S

>  <MolWeight> (273)
388.95246

>  <Cat> (273)
S2849

>  <Name> (273)
SB269970 HCl

>  <Synonyms> (273)
N/A

>  <Target> (273)
5-HT Receptor

>  <Form> (273)
Hydrochloride

>  <CAS> (273)
261901-57-9

>  <URL> (273)
http://selleckchem.com/products/sb-269970-hcl.html

$$$$
Cyclocytidine hydrochloride.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (274)
1060

>  <Formula> (274)
C9H12ClN3O4

>  <MolWeight> (274)
261.66228

>  <Cat> (274)
S1973

>  <Name> (274)
Cyclocytidine HCl

>  <Synonyms> (274)
NSC 145668 HCl

>  <Target> (274)
DNA/RNA Synthesis

>  <Form> (274)
Hydrochloride

>  <CAS> (274)
10212-25-6

>  <URL> (274)
http://selleckchem.com/products/cyclocytidine-hcl.html

$$$$
IMD0354.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (275)
1061

>  <Formula> (275)
C15H8ClF6NO2

>  <MolWeight> (275)
383.6729392

>  <Cat> (275)
S2864

>  <Name> (275)
IMD 0354

>  <Synonyms> (275)
IKK2 Inhibitor V

>  <Target> (275)
I¦ÊB/IKK

>  <Form> (275)
free base

>  <CAS> (275)
978-62-1

>  <URL> (275)
http://selleckchem.com/products/imd-0354.html

$$$$
ML130.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (276)
1062

>  <Formula> (276)
C14H13N3O2S

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Nodinitib-1

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ML130

>  <Target> (276)
NOD

>  <Form> (276)
free base

>  <CAS> (276)
799264-47-4

>  <URL> (276)
http://selleckchem.com/products/ml130.html

$$$$
T0070907.cdx
csChFnd80/07142514352D

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1063

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C12H8ClN3O3

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S2871

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T0070907

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N/A

>  <Target> (277)
DNA-PK,PPAR,RAD51

>  <Form> (277)
free base

>  <CAS> (277)
313516-66-4

>  <URL> (277)
http://selleckchem.com/products/t0070907.html

$$$$
WHI-P154.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (278)
1066

>  <Formula> (278)
C16H14BrN3O3

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376.20466

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S2867

>  <Name> (278)
WHI-P154

>  <Synonyms> (278)
N/A

>  <Target> (278)
EGFR,JAK

>  <Form> (278)
free base

>  <CAS> (278)
211555-04-3

>  <URL> (278)
http://selleckchem.com/products/whi-p154.html

$$$$
VUF 10166.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (279)
1067

>  <Formula> (279)
C13H15ClN4

>  <MolWeight> (279)
262.738

>  <Cat> (279)
S2865

>  <Name> (279)
VUF 10166

>  <Synonyms> (279)
N/A

>  <Target> (279)
5-HT Receptor

>  <Form> (279)
free base

>  <CAS> (279)
155584-74-0

>  <URL> (279)
http://selleckchem.com/products/vuf-10166.html

$$$$
Forskolin.cdx
csChFnd80/07142514352D

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1070

>  <Formula> (280)
C22H34O7

>  <MolWeight> (280)
410.50116

>  <Cat> (280)
S2449

>  <Name> (280)
Colforsin

>  <Synonyms> (280)
Forskolin, HL 362, Coleonol

>  <Target> (280)
Autophagy,cAMP,FXR

>  <Form> (280)
free base

>  <CAS> (280)
66575-29-9

>  <URL> (280)
http://selleckchem.com/products/forskolin.html

$$$$
Apocynin (acetovanillone).cdx
csChFnd80/07142514352D

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1081

>  <Formula> (281)
C9H10O3

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166.1739

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S2425

>  <Name> (281)
Apocynin (NSC 2146)

>  <Synonyms> (281)
Acetovanillone, NSC 209524

>  <Target> (281)
NADPH-oxidase

>  <Form> (281)
free base

>  <CAS> (281)
498-02-2

>  <URL> (281)
http://selleckchem.com/products/apocynin-acetovanillone.html

$$$$
U-104.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (282)
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>  <Formula> (282)
C13H12FN3O3S

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>  <Cat> (282)
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>  <Name> (282)
U-104

>  <Synonyms> (282)
MST-104, NSC 213841, SLC-0111, WBI-5111

>  <Target> (282)
Carbonic Anhydrase

>  <Form> (282)
free base

>  <CAS> (282)
178606-66-1

>  <URL> (282)
http://selleckchem.com/products/u-104.html

$$$$
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csChFnd80/07142514352D

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S2862

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VU 0364770

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N/A

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GluR

>  <Form> (283)
free base

>  <CAS> (283)
61350-00-3

>  <URL> (283)
http://selleckchem.com/products/vu-0364770.html

$$$$
IEM 1754 dihydrobroMide.cdx
csChFnd80/07142514352D

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>  <Formula> (284)
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>  <Name> (284)
IEM 1754 2HBr

>  <Synonyms> (284)
N/A

>  <Target> (284)
GluR

>  <Form> (284)
DihydrobroMide

>  <CAS> (284)
162831-31-4

>  <URL> (284)
http://selleckchem.com/products/iem-1754-dihydrobromide.html

$$$$
A 205804.cdx
csChFnd80/07142514352D

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C15H12N2OS2

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A-205804

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N/A

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Integrin

>  <Form> (285)
free base

>  <CAS> (285)
251992-66-2

>  <URL> (285)
http://selleckchem.com/products/a-205804.html

$$$$
Tempol.cdx
csChFnd80/07142514352D

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>  <Formula> (286)
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Tempol

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4-Hydroxy-TEMPO

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Immunology & Inflammation related

>  <Form> (286)
free base

>  <CAS> (286)
2226-96-2

>  <URL> (286)
http://selleckchem.com/products/tempol-4-hydroxy-tempo.html

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>  <Formula> (287)
C13H11ClN2O2

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S2892

>  <Name> (287)
VU 0361737

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N/A

>  <Target> (287)
GluR

>  <Form> (287)
free base

>  <CAS> (287)
1161205-04-4

>  <URL> (287)
http://selleckchem.com/products/vu-0361737.html

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GW 441756.cdx
csChFnd80/07142514352D

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C17H13N3O

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GW441756

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N/A

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Apoptosis related,Caspase,Trk receptor

>  <Form> (288)
free base

>  <CAS> (288)
504433-23-2

>  <URL> (288)
http://selleckchem.com/products/gw-441756.html

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>  <Mol_ID> (289)
1104

>  <Formula> (289)
C19H23F2N5O2

>  <MolWeight> (289)
391.4150264

>  <Cat> (289)
S2843

>  <Name> (289)
BI-D1870

>  <Synonyms> (289)
N/A

>  <Target> (289)
Autophagy,ROS,S6 Kinase

>  <Form> (289)
free base

>  <CAS> (289)
501437-28-1

>  <URL> (289)
http://selleckchem.com/products/bi-d1870.html

$$$$
SB 271046.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (290)
1105

>  <Formula> (290)
C20H22ClN3O3S2

>  <MolWeight> (290)
451.98998

>  <Cat> (290)
S2856

>  <Name> (290)
SB 271046 hydrochloride

>  <Synonyms> (290)
N/A

>  <Target> (290)
5-HT Receptor

>  <Form> (290)
hydrochloride

>  <CAS> (290)
209481-24-3

>  <URL> (290)
http://selleckchem.com/products/sb-271046.html

$$$$
SB 742457.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (291)
1106

>  <Formula> (291)
C19H19N3O2S

>  <MolWeight> (291)
353.43806

>  <Cat> (291)
S2894

>  <Name> (291)
SB742457

>  <Synonyms> (291)
GSK 742457

>  <Target> (291)
5-HT Receptor

>  <Form> (291)
free base

>  <CAS> (291)
607742-69-8

>  <URL> (291)
http://selleckchem.com/products/sb-742457.html

$$$$
Tyrphostin AG 17.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (292)
1107

>  <Formula> (292)
C18H22N2O

>  <MolWeight> (292)
282.38008

>  <Cat> (292)
S2895

>  <Name> (292)
Tyrphostin 9

>  <Synonyms> (292)
SF 6847, RG-50872

>  <Target> (292)
EGFR,PDGFR

>  <Form> (292)
free base

>  <CAS> (292)
10537-47-0

>  <URL> (292)
http://selleckchem.com/products/tyrphostin-9-sf-6847.html

$$$$
ZM306416.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (293)
1109

>  <Formula> (293)
C16H13ClFN3O2

>  <MolWeight> (293)
333.7447232

>  <Cat> (293)
S2897

>  <Name> (293)
ZM 306416

>  <Synonyms> (293)
CB 676475

>  <Target> (293)
VEGFR

>  <Form> (293)
free base

>  <CAS> (293)
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133053-19-7

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PAR

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free base

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423735-93-7

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TRP Channel

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349085-38-7

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HIF

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931398-72-0

>  <URL> (301)
http://selleckchem.com/products/iox2.html

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>  <Mol_ID> (303)
1135

>  <Formula> (303)
C18H18N4

>  <MolWeight> (303)
290.36232

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S2912

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WZ811

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N/A

>  <Target> (303)
CXCR

>  <Form> (303)
free base

>  <CAS> (303)
55778-02-4

>  <URL> (303)
http://selleckchem.com/products/wz-811.html

$$$$
TDZD-8.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (304)
1141

>  <Formula> (304)
C10H10N2O2S

>  <MolWeight> (304)
222.2636

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S2926

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TDZD-8

>  <Synonyms> (304)
NP 01139

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COVID-19,GSK-3

>  <Form> (304)
free base

>  <CAS> (304)
327036-89-5

>  <URL> (304)
http://selleckchem.com/products/tdzd-8.html

$$$$
Mecarbinate.cdx
csChFnd80/07142514352D

 17 18  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (305)
1175

>  <Formula> (305)
C13H15NO3

>  <MolWeight> (305)
233.2631

>  <Cat> (305)
S2074

>  <Name> (305)
Mecarbinate

>  <Synonyms> (305)
Dimecarbin

>  <Target> (305)
HCV Protease

>  <Form> (305)
free base

>  <CAS> (305)
15574-49-9

>  <URL> (305)
http://selleckchem.com/products/mecarbinate.html

$$$$
Adiphenine hydrochloride.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (306)
1181

>  <Formula> (306)
C20H26ClNO2

>  <MolWeight> (306)
347.87894

>  <Cat> (306)
S2082

>  <Name> (306)
Adiphenine HCl

>  <Synonyms> (306)
NSC 129224

>  <Target> (306)
AChR

>  <Form> (306)
HCl

>  <CAS> (306)
50-42-0

>  <URL> (306)
http://selleckchem.com/products/adiphenine-hcl.html

$$$$
BAY 11-7082.cdx
csChFnd80/07142514352D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (307)
1216

>  <Formula> (307)
C10H9NO2S

>  <MolWeight> (307)
207.24896

>  <Cat> (307)
S2913

>  <Name> (307)
BAY 11-7082

>  <Synonyms> (307)
BAY 11-7821

>  <Target> (307)
Apoptosis related,DUB,I¦ÊB/IKK

>  <Form> (307)
free base

>  <CAS> (307)
19542-67-7

>  <URL> (307)
http://selleckchem.com/products/bay-11-7082-bay-11-7821.html

$$$$
Apoptosis Activator II.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (308)
1217

>  <Formula> (308)
C15H9Cl2NO2

>  <MolWeight> (308)
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>  <Cat> (308)
S2927

>  <Name> (308)
Apoptosis Activator 2

>  <Synonyms> (308)
N/A

>  <Target> (308)
Caspase

>  <Form> (308)
free base

>  <CAS> (308)
79183-19-0

>  <URL> (308)
http://selleckchem.com/products/apoptosis-activator-2.html

$$$$
Pifithrin-¦Á.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (309)
1219

>  <Formula> (309)
C16H19BrN2OS

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>  <Cat> (309)
S2929

>  <Name> (309)
Pifithrin-¦Á (PFT¦Á) HBr

>  <Synonyms> (309)
Pifithrin-¦Á hydrobromide

>  <Target> (309)
AhR,Autophagy,p53

>  <Form> (309)
HBr

>  <CAS> (309)
63208-82-2

>  <URL> (309)
http://selleckchem.com/products/pifithrin-alpha.html

$$$$
N6-methyladenosine.cdx
csChFnd80/07142514352D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891    1.6131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9980    2.9825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7190    3.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3568    5.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6814    1.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1897    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5820    4.1694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0855    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2980    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0855    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6606    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5104    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  6  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  1  0  0  0  0
 14 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
 13 19  2  0  0  0  0
 10 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (310)
1220

>  <Formula> (310)
C11H15N5O4

>  <MolWeight> (310)
281.2679

>  <Cat> (310)
S3190

>  <Name> (310)
N6-methyladenosine (m6A)

>  <Synonyms> (310)
NSC-29409, 6-Methyladenosine, N-Methyladenosine

>  <Target> (310)
DNA/RNA Synthesis

>  <Form> (310)
free base

>  <CAS> (310)
1867-73-8

>  <URL> (310)
http://selleckchem.com/products/n6-methyladenosine.html

$$$$
Cathepsin Inhibitor 1.cdx
csChFnd80/07142514352D

 28 29  0  0  0  0  0  0  0  0999 V2000
    3.5967    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0293    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9555    5.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3097    2.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
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  5  6  1  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  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
 19 20  3  0  0  0  0
 18 19  1  0  0  0  0
 17 18  1  0  0  0  0
 15 17  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
 22 27  2  0  0  0  0
 24 28  1  0  0  0  0
 21 22  1  0  0  0  0
 14 21  1  0  0  0  0
 14  8  1  1  0  0  0
M  END
>  <Mol_ID> (311)
1222

>  <Formula> (311)
C20H24ClN5O2

>  <MolWeight> (311)
401.88986

>  <Cat> (311)
S2847

>  <Name> (311)
Cathepsin Inhibitor 1

>  <Synonyms> (311)
N/A

>  <Target> (311)
Cathepsin B,Cysteine Protease

>  <Form> (311)
free base

>  <CAS> (311)
225120-65-0

>  <URL> (311)
http://selleckchem.com/products/cathepsin-Inhibitor-1.html

$$$$
OSI-906.cdx
csChFnd80/07142514352D

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.3092    8.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3092    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5216    6.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7340    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7340    8.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5216    8.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9465    6.1165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1589    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1589    8.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3671    6.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3671    4.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5796    4.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7107    2.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5194    1.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5748    0.0000    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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  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
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
 16 11  1  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 21  2  0  0  0  0
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 25 19  1  0  0  0  0
 22 26  1  0  0  0  0
 27 20  1  6  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 27  1  0  0  0  0
 29 31  1  1  0  0  0
 29 32  1  6  0  0  0
M  END
>  <Mol_ID> (312)
1228

>  <Formula> (312)
C26H23N5O

>  <MolWeight> (312)
421.49372

>  <Cat> (312)
S1091

>  <Name> (312)
Linsitinib (OSI-906)

>  <Synonyms> (312)
N/A

>  <Target> (312)
IGF-1R

>  <Form> (312)
free base

>  <CAS> (312)
867160-71-2

>  <URL> (312)
http://selleckchem.com/products/OSI-906.html

$$$$
aicar.cdx
csChFnd80/07142514352D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.8045    1.1326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2045    1.1326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.9686    2.8967    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  3  7  1  1  0  0  0
  1  8  1  6  0  0  0
  2  9  1  6  0  0  0
  6 10  1  0  0  0  0
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 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 13 12  1  0  0  0  0
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 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (313)
1229

>  <Formula> (313)
C9H14N4O5

>  <MolWeight> (313)
258.23126

>  <Cat> (313)
S1802

>  <Name> (313)
AICAR (Acadesine)

>  <Synonyms> (313)
NSC105823, AICA Riboside

>  <Target> (313)
AMPK,Mitophagy

>  <Form> (313)
free base

>  <CAS> (313)
2627-69-2

>  <URL> (313)
http://selleckchem.com/products/Acadesine.html

$$$$
PF-04708671.cdx
csChFnd80/07142514352D

 28 31  0  0  0  0  0  0  0  0999 V2000
    3.7302   10.5244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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1233

>  <Formula> (314)
C19H21F3N6

>  <MolWeight> (314)
390.4054496

>  <Cat> (314)
S2163

>  <Name> (314)
PF-4708671

>  <Synonyms> (314)
N/A

>  <Target> (314)
Autophagy,S6 Kinase

>  <Form> (314)
free base

>  <CAS> (314)
1255517-76-0

>  <URL> (314)
http://selleckchem.com/products/pf-4708671.html

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PF-04981517.cdx
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>  <Mol_ID> (315)
1234

>  <Formula> (315)
C26H32N8

>  <MolWeight> (315)
456.58588

>  <Cat> (315)
S2921

>  <Name> (315)
PF-4981517

>  <Synonyms> (315)
CYP3cide, PF-04981517

>  <Target> (315)
P450 (e.g. CYP17)

>  <Form> (315)
free base

>  <CAS> (315)
1390637-82-7

>  <URL> (315)
http://selleckchem.com/products/pf-4981517.html

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csChFnd80/07142514352D

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>  <Mol_ID> (316)
1235

>  <Formula> (316)
C15H24N4O4

>  <MolWeight> (316)
324.37546

>  <Cat> (316)
S2224

>  <Name> (316)
UK 383367

>  <Synonyms> (316)
N/A

>  <Target> (316)
Procollagen C Proteinase

>  <Form> (316)
free base

>  <CAS> (316)
348622-88-8

>  <URL> (316)
http://selleckchem.com/products/UK-383367.html

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>  <Mol_ID> (317)
1237

>  <Formula> (317)
C16H17N3O4S

>  <MolWeight> (317)
347.38888

>  <Cat> (317)
S1216

>  <Name> (317)
PFI-1 (PF-6405761)

>  <Synonyms> (317)
N/A

>  <Target> (317)
Epigenetic Reader Domain

>  <Form> (317)
free base

>  <CAS> (317)
1403764-72-6

>  <URL> (317)
http://selleckchem.com/products/pfl-1.html

$$$$
SL327.cdx
csChFnd80/07142514352D

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1238

>  <Formula> (318)
C16H12F3N3S

>  <MolWeight> (318)
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>  <Cat> (318)
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>  <Name> (318)
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>  <Synonyms> (318)
N/A

>  <Target> (318)
MEK

>  <Form> (318)
free base

>  <CAS> (318)
305350-87-2

>  <URL> (318)
http://selleckchem.com/products/SL327.html

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>  <Mol_ID> (319)
1253

>  <Formula> (319)
C22H20N4O

>  <MolWeight> (319)
356.4204

>  <Cat> (319)
S4902

>  <Name> (319)
QNZ (EVP4593)

>  <Synonyms> (319)
N/A

>  <Target> (319)
NF-¦ÊB,TNF-alpha

>  <Form> (319)
free base

>  <CAS> (319)
545380-34-5

>  <URL> (319)
http://selleckchem.com/products/qnz-evp4593.html

$$$$
SC-514.cdx
csChFnd80/07142514352D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (320)
1254

>  <Formula> (320)
C9H8N2OS2

>  <MolWeight> (320)
224.30262

>  <Cat> (320)
S4907

>  <Name> (320)
SC-514

>  <Synonyms> (320)
GK 01140

>  <Target> (320)
I¦ÊB/IKK

>  <Form> (320)
free base

>  <CAS> (320)
354812-17-2

>  <URL> (320)
http://selleckchem.com/products/sc-514.html

$$$$
SN-38.cdx
csChFnd80/07142514352D

 29 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (321)
1255

>  <Formula> (321)
C22H20N2O5

>  <MolWeight> (321)
392.4046

>  <Cat> (321)
S4908

>  <Name> (321)
SN-38

>  <Synonyms> (321)
NK012

>  <Target> (321)
ADC Cytotoxin,Autophagy,Topoisomerase

>  <Form> (321)
free base

>  <CAS> (321)
86639-52-3

>  <URL> (321)
http://selleckchem.com/products/sn-38.html

$$$$
Deoxyarbutin.cdx
csChFnd80/07142514352D

 14 15  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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M  END
>  <Mol_ID> (322)
1298

>  <Formula> (322)
C11H14O3

>  <MolWeight> (322)
194.22706

>  <Cat> (322)
S4132

>  <Name> (322)
Deoxyarbutin

>  <Synonyms> (322)
D-arbutin,D-Arb

>  <Target> (322)
Tyrosinase

>  <Form> (322)
free base

>  <CAS> (322)
53936-56-4

>  <URL> (322)
http://selleckchem.com/products/deoxyarbutin.html

$$$$
Cinchophen.cdx
csChFnd80/07142514352D

 19 21  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (323)
1322

>  <Formula> (323)
C16H11NO2

>  <MolWeight> (323)
249.26404

>  <Cat> (323)
S4190

>  <Name> (323)
Cinchophen

>  <Synonyms> (323)
Cinconal

>  <Target> (323)
Others

>  <Form> (323)
free base

>  <CAS> (323)
132-60-5

>  <URL> (323)
http://selleckchem.com/products/cinchophen.html

$$$$
isovaleramide.cdx
csChFnd80/07142514352D

  7  6  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (324)
1335

>  <Formula> (324)
C5H11NO

>  <MolWeight> (324)
101.14694

>  <Cat> (324)
S4116

>  <Name> (324)
Isovaleramide

>  <Synonyms> (324)
3-Methylbutanamide

>  <Target> (324)
Dehydrogenase

>  <Form> (324)
free base

>  <CAS> (324)
541-46-8

>  <URL> (324)
http://selleckchem.com/products/isovaleramide.html

$$$$
4SC-201(resminostat,BYK408740).cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (325)
1348

>  <Formula> (325)
C16H19N3O4S

>  <MolWeight> (325)
349.40476

>  <Cat> (325)
S2693

>  <Name> (325)
Resminostat

>  <Synonyms> (325)
RAS2410

>  <Target> (325)
HDAC

>  <Form> (325)
free base

>  <CAS> (325)
864814-88-0

>  <URL> (325)
http://selleckchem.com/products/resminostat-ras2410.html

$$$$
Aminothiazole.cdx
csChFnd80/07142514352D

  6  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (326)
1349

>  <Formula> (326)
C3H4N2S

>  <MolWeight> (326)
100.14226

>  <Cat> (326)
S4198

>  <Name> (326)
Aminothiazole

>  <Synonyms> (326)
2-Aminothiazole,2-Thiazolylamine

>  <Target> (326)
Bacterial

>  <Form> (326)
free base

>  <CAS> (326)
96-50-4

>  <URL> (326)
http://selleckchem.com/products/aminothiazole.html

$$$$
Azaguanine-8.cdx
csChFnd80/07142514352D

 11 12  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
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  1 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (327)
1350

>  <Formula> (327)
C4H4N6O

>  <MolWeight> (327)
152.11416

>  <Cat> (327)
S4194

>  <Name> (327)
Azaguanine-8

>  <Synonyms> (327)
NSC-749, SF-337, SK 1150

>  <Target> (327)
DNA/RNA Synthesis

>  <Form> (327)
free base

>  <CAS> (327)
134-58-7

>  <URL> (327)
http://selleckchem.com/products/azaguanine-8.html

$$$$
b-AP15.cdx
csChFnd80/07142514352D

 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
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   15.7617    3.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (328)
1368

>  <Formula> (328)
C22H17N3O6

>  <MolWeight> (328)
419.38688

>  <Cat> (328)
S4920

>  <Name> (328)
b-AP15

>  <Synonyms> (328)
NSC687852

>  <Target> (328)
DUB

>  <Form> (328)
free base

>  <CAS> (328)
1009817-63-3

>  <URL> (328)
http://selleckchem.com/products/b-ap15.html

$$$$
MDBN.cdx
csChFnd80/07142514352D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    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
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (329)
1383

>  <Formula> (329)
C9H7NO4

>  <MolWeight> (329)
193.15618

>  <Cat> (329)
S4921

>  <Name> (329)
MNS (3,4-Methylenedioxy-¦Â-nitrostyrene)

>  <Synonyms> (329)
MDBN

>  <Target> (329)
p97,Src,Syk,Tyrosinase

>  <Form> (329)
free base

>  <CAS> (329)
1485-00-3

>  <URL> (329)
http://selleckchem.com/products/mdbn.html

$$$$
Dibenzothiophene.cdx
csChFnd80/07142514352D

 13 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5410    1.1326    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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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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M  END
>  <Mol_ID> (330)
1398

>  <Formula> (330)
C12H8S

>  <MolWeight> (330)
184.25692

>  <Cat> (330)
S4205

>  <Name> (330)
Dibenzothiophene

>  <Synonyms> (330)
DBT,Diphenylene sulfide

>  <Target> (330)
Others

>  <Form> (330)
free base

>  <CAS> (330)
132-65-0

>  <URL> (330)
http://selleckchem.com/products/dibenzothiophene.html

$$$$
Nithiamide.cdx
csChFnd80/07142514352D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.4861    2.8388    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  2  0  0  0  0
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M  END
>  <Mol_ID> (331)
1406

>  <Formula> (331)
C5H5N3O3S

>  <MolWeight> (331)
187.1765

>  <Cat> (331)
S4232

>  <Name> (331)
Nithiamide

>  <Synonyms> (331)
CL 5279

>  <Target> (331)
Anti-infection

>  <Form> (331)
free base

>  <CAS> (331)
140-40-9

>  <URL> (331)
http://selleckchem.com/products/nithiamide.html

$$$$
Zoxazolamine.cdx
csChFnd80/07142514352D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.4517    0.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (332)
1413

>  <Formula> (332)
C7H5ClN2O

>  <MolWeight> (332)
168.5804

>  <Cat> (332)
S4233

>  <Name> (332)
Zoxazolamine

>  <Synonyms> (332)
NSC 24995, Contrazole

>  <Target> (332)
Others

>  <Form> (332)
free base

>  <CAS> (332)
61-80-3

>  <URL> (332)
http://selleckchem.com/products/zoxazolamine.html

$$$$
Phenothiazine.cdx
csChFnd80/07142514352D

 14 16  0  0  0  0  0  0  0  0999 V2000
    2.4326    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (333)
1419

>  <Formula> (333)
C12H9NS

>  <MolWeight> (333)
199.27156

>  <Cat> (333)
S4251

>  <Name> (333)
Phenothiazine

>  <Synonyms> (333)
ENT 38

>  <Target> (333)
Dopamine Receptor

>  <Form> (333)
free base

>  <CAS> (333)
92-84-2

>  <URL> (333)
http://selleckchem.com/products/phenothiazine.html

$$$$
HA14-1.cdx
csChFnd80/07142514352D

 26 27  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (334)
1421

>  <Formula> (334)
C17H17BrN2O5

>  <MolWeight> (334)
409.23128

>  <Cat> (334)
S1071

>  <Name> (334)
HA14-1

>  <Synonyms> (334)
N/A

>  <Target> (334)
Bcl-2

>  <Form> (334)
free base

>  <CAS> (334)
65673-63-4

>  <URL> (334)
http://selleckchem.com/products/HA14-1.html

$$$$
Latrepirdine.cdx
csChFnd80/07142514352D

 26 27  0  0  0  0  0  0  0  0999 V2000
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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (335)
1422

>  <Formula> (335)
C21H27Cl2N3

>  <MolWeight> (335)
392.36518

>  <Cat> (335)
S1245

>  <Name> (335)
Latrepirdine 2HCl

>  <Synonyms> (335)
N/A

>  <Target> (335)
5-HT Receptor,GluR,Histamine Receptor

>  <Form> (335)
Dihydrochloride

>  <CAS> (335)
97657-92-6

>  <URL> (335)
http://selleckchem.com/products/Dimebon.html

$$$$
Aloe-emodin.cdx
csChFnd80/07142514352D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (336)
1424

>  <Formula> (336)
C15H10O5

>  <MolWeight> (336)
270.2369

>  <Cat> (336)
S2259

>  <Name> (336)
Aloe-emodin

>  <Synonyms> (336)
NSC 38628, Rhabarberone

>  <Target> (336)
IFN

>  <Form> (336)
free base

>  <CAS> (336)
481-72-1

>  <URL> (336)
http://selleckchem.com/products/Aloe-emodin.html

$$$$
OC000459.cdx
csChFnd80/07142514352D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (337)
1426

>  <Formula> (337)
C21H17FN2O2

>  <MolWeight> (337)
348.3702832

>  <Cat> (337)
S2822

>  <Name> (337)
OC000459

>  <Synonyms> (337)
N/A

>  <Target> (337)
GPR

>  <Form> (337)
free base

>  <CAS> (337)
851723-84-7, 950688-14-9 (sodium salt)

>  <URL> (337)
http://selleckchem.com/products/oc000459.html

$$$$
untitled.cdx
csChFnd80/07142514352D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (338)
1429

>  <Formula> (338)
C13H16N6O4

>  <MolWeight> (338)
320.30394

>  <Cat> (338)
S1117

>  <Name> (338)
Triciribine (NSC 154020)

>  <Synonyms> (338)
VD-0002, vqd-002, API-2, TCN

>  <Target> (338)
Akt,DNA/RNA Synthesis,HIV

>  <Form> (338)
free base

>  <CAS> (338)
35943-35-2

>  <URL> (338)
http://selleckchem.com/products/Triciribine.html

$$$$
Pifithrin-¦Ì.cdx
csChFnd80/07142514352D

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  9 11  2  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (339)
1431

>  <Formula> (339)
C8H7NO2S

>  <MolWeight> (339)
181.21168

>  <Cat> (339)
S2930

>  <Name> (339)
Pifithrin-¦Ì

>  <Synonyms> (339)
NSC 303580, PFT¦Ì, 2-Phenylethynesulfonamide

>  <Target> (339)
Autophagy,HSP (HSP90),p53

>  <Form> (339)
free base

>  <CAS> (339)
64984-31-2

>  <URL> (339)
http://selleckchem.com/products/pifithrin-u.html

$$$$
Tenatoprazole.cdx
csChFnd80/07142514352D

 24 26  0  0  0  0  0  0  0  0999 V2000
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   10.5096    2.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (340)
1469

>  <Formula> (340)
C16H18N4O3S

>  <MolWeight> (340)
346.40412

>  <Cat> (340)
S4212

>  <Name> (340)
Tenatoprazole

>  <Synonyms> (340)
TU-199,STU-Na

>  <Target> (340)
ATPase,Proton Pump

>  <Form> (340)
free base

>  <CAS> (340)
113712-98-4

>  <URL> (340)
http://selleckchem.com/products/tenatoprazole.html

$$$$
Nitenpyram.cdx
csChFnd80/07142514352D

 18 18  0  0  0  0  0  0  0  0999 V2000
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    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.8000    0.0000 O   0  5  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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 12 13  2  0  0  0  0
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M  END
>  <Mol_ID> (341)
1502

>  <Formula> (341)
C11H15ClN4O2

>  <MolWeight> (341)
270.7154

>  <Cat> (341)
S4422

>  <Name> (341)
Nitenpyram

>  <Synonyms> (341)
Bestguard,Capstar

>  <Target> (341)
AChR,Parasite

>  <Form> (341)
free base

>  <CAS> (341)
150824-47-8

>  <URL> (341)
http://selleckchem.com/products/nitenpyram.html

$$$$
PD128907.cdx
csChFnd80/07142514352D

 21 22  0  0  0  0  0  0  0  0999 V2000
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 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (342)
1504

>  <Formula> (342)
C14H20ClNO3

>  <MolWeight> (342)
285.7665

>  <Cat> (342)
S2168

>  <Name> (342)
PD128907 HCl

>  <Synonyms> (342)
N/A

>  <Target> (342)
Dopamine Receptor

>  <Form> (342)
Hydrochloride

>  <CAS> (342)
112960-16-4

>  <URL> (342)
http://selleckchem.com/products/PD-128907.html

$$$$
(R)-Nepicastat HCL(RS-25560-198).cdx
csChFnd80/07142514352D

 21 22  0  0  0  0  0  0  0  0999 V2000
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 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (343)
1506

>  <Formula> (343)
C14H16ClF2N3S

>  <MolWeight> (343)
331.8117464

>  <Cat> (343)
S4926

>  <Name> (343)
(R)-Nepicastat HCl

>  <Synonyms> (343)
RS-25560-198 HCl

>  <Target> (343)
Hydroxylase

>  <Form> (343)
Hydrochloride

>  <CAS> (343)
195881-94-8

>  <URL> (343)
http://selleckchem.com/products/r-nepicastat-hcl.html

$$$$
S1096-JNJ26481585.cdx
csChFnd80/07142514352D

 31 32  0  0  0  0  0  0  0  0999 V2000
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 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (344)
1521

>  <Formula> (344)
C21H28Cl2N6O2

>  <MolWeight> (344)
467.39202

>  <Cat> (344)
S1096

>  <Name> (344)
Quisinostat (JNJ-26481585) 2HCl

>  <Synonyms> (344)
N/A

>  <Target> (344)
HDAC

>  <Form> (344)
Dihydrochloride

>  <CAS> (344)
875320-31-3

>  <URL> (344)
http://selleckchem.com/products/JNJ-26481585.html

$$$$
S1263.cdx
csChFnd80/07142514352D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4234    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6359    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 32  3  0  0  0  0
M  END
>  <Mol_ID> (345)
1524

>  <Formula> (345)
C22H18Cl2N8

>  <MolWeight> (345)
465.33792

>  <Cat> (345)
S1263

>  <Name> (345)
Laduviglusib (CHIR-99021)

>  <Synonyms> (345)
CT99021

>  <Target> (345)
Autophagy,GSK-3,Wnt/beta-catenin

>  <Form> (345)
free base

>  <CAS> (345)
252917-06-9

>  <URL> (345)
http://selleckchem.com/products/CHIR-99021.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/07142514352D

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    1.2082    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  2  0  0  0  0
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 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (346)
1525

>  <Formula> (346)
C21H20ClNO5

>  <MolWeight> (346)
401.8402

>  <Cat> (346)
S1230

>  <Name> (346)
Flavopiridol (L86-8275)

>  <Synonyms> (346)
NSC 649890 HCl, HMR-1275, Alvocidib

>  <Target> (346)
Autophagy,CDK,HIV

>  <Form> (346)
Free Base

>  <CAS> (346)
146426-40-6

>  <URL> (346)
http://selleckchem.com/products/Flavopiridol.html

$$$$
2,2,2-Tribromoethanol.cdx
csChFnd80/07142514352D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (347)
1529

>  <Formula> (347)
C2H3Br3O

>  <MolWeight> (347)
282.75662

>  <Cat> (347)
S4508

>  <Name> (347)
2,2,2-Tribromoethanol

>  <Synonyms> (347)
TBE, Tribromoethanol

>  <Target> (347)
Others

>  <Form> (347)
free base

>  <CAS> (347)
75-80-9

>  <URL> (347)
http://selleckchem.com/products/2-2-2-tribromoethanol.html

$$$$
6-Benzylaminopurine.cdx
csChFnd80/07142514352D

 17 19  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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    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2166    1.4000    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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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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M  END
>  <Mol_ID> (348)
1533

>  <Formula> (348)
C12H11N5

>  <MolWeight> (348)
225.24924

>  <Cat> (348)
S4511

>  <Name> (348)
6-Benzylaminopurine

>  <Synonyms> (348)
N/A

>  <Target> (348)
ROS

>  <Form> (348)
free base

>  <CAS> (348)
1214-39-7

>  <URL> (348)
http://selleckchem.com/products/6-benzylaminopurine.html

$$$$
(-)-MK 801 maleate.cdx
csChFnd80/07142514352D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.5364    5.0429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4341    5.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 10  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  6  0  0  0
 10 20  1  6  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (349)
1537

>  <Formula> (349)
C20H19NO4

>  <MolWeight> (349)
337.36916

>  <Cat> (349)
S2857

>  <Name> (349)
(-)-Dizocilpine (MK 801) Maleate

>  <Synonyms> (349)
C13737

>  <Target> (349)
NMDAR

>  <Form> (349)
maleate

>  <CAS> (349)
121917-57-5

>  <URL> (349)
http://selleckchem.com/products/--mk-801-maleate.html

$$$$
(-)-MK 801 maleate.cdx
csChFnd80/07142514352D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.5364    5.0429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4341    5.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998    5.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    7.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    5.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5009    6.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6942    4.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    8.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183    5.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8872    7.8839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8965    6.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0897    4.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6909    5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5324    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7448    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3199    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5208    8.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2328    3.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844    6.8316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1075    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3199    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7448    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9572    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5324    2.8000    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
  2  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  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 10  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  1  0  0  0
 10 20  1  1  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (350)
1538

>  <Formula> (350)
C20H19NO4

>  <MolWeight> (350)
337.36916

>  <Cat> (350)
S2876

>  <Name> (350)
(+)-Dizocilpine (MK 801) Maleate

>  <Synonyms> (350)
N/A

>  <Target> (350)
NMDAR

>  <Form> (350)
maleate

>  <CAS> (350)
77086-22-7

>  <URL> (350)
http://selleckchem.com/products/mk-801-maleate.html

$$$$
Dehydroacetic acid.cdx
csChFnd80/07142514352D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  3  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 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    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   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
    4.8497    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
    4.8497    4.2000    0.0000 O   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
    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
  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
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (351)
1548

>  <Formula> (351)
C8H8O4

>  <MolWeight> (351)
168.14672

>  <Cat> (351)
S4522

>  <Name> (351)
Dehydroacetic acid

>  <Synonyms> (351)
Biocide 470F, Methylacetopyronone

>  <Target> (351)
Bacterial

>  <Form> (351)
free base

>  <CAS> (351)
520-45-6

>  <URL> (351)
http://selleckchem.com/products/dehydroacetic-acid.html

$$$$
Bucetin.cdx
csChFnd80/07142514352D

 16 16  0  0  0  0  0  0  0  0999 V2000
    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    0.0000    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
    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 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
    3.6373    2.1000    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
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  3  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
   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 O   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
  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
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  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
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (352)
1551

>  <Formula> (352)
C12H17NO3

>  <MolWeight> (352)
223.26828

>  <Cat> (352)
S4554

>  <Name> (352)
Bucetin

>  <Synonyms> (352)
N/A

>  <Target> (352)
Others

>  <Form> (352)
free base

>  <CAS> (352)
1083-57-4

>  <URL> (352)
http://selleckchem.com/products/bucetin.html

$$$$
Idramantone.cdx
csChFnd80/07142514352D

 12 14  0  0  0  0  0  0  0  0999 V2000
    1.3305    1.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    0.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580    2.1348    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0601    4.1540    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8689    2.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580    3.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0737    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689    3.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4935    4.1236    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  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  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 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (353)
1561

>  <Formula> (353)
C10H14O2

>  <MolWeight> (353)
166.21696

>  <Cat> (353)
S4529

>  <Name> (353)
Idramantone

>  <Synonyms> (353)
Kemantane, 5-Hydroxy-2-adamantanone

>  <Target> (353)
Immunology & Inflammation related

>  <Form> (353)
free base

>  <CAS> (353)
20098-14-0

>  <URL> (353)
http://selleckchem.com/products/idramantone.html

$$$$
Carsalam.cdx
csChFnd80/07142514352D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4043    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    2.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    2.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    0.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    2.1325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    4.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    0.0000    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
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (354)
1562

>  <Formula> (354)
C8H5NO3

>  <MolWeight> (354)
163.1302

>  <Cat> (354)
S4555

>  <Name> (354)
Carsalam

>  <Synonyms> (354)
Carbonylsalicylamide

>  <Target> (354)
Anti-infection

>  <Form> (354)
free base

>  <CAS> (354)
2037-95-8

>  <URL> (354)
http://selleckchem.com/products/carsalam.html

$$$$
S4587 Dithranol.cdx
csChFnd80/07142514352D

 10 11  0  0  0  0  0  0  0  0999 V2000
    1.9269    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422    2.3109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675    4.4709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805    2.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891    3.1357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085    0.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682    4.4709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986    0.2634    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  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  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
M  END
>  <Mol_ID> (355)
1581

>  <Formula> (355)
C6H10N4

>  <MolWeight> (355)
138.1704

>  <Cat> (355)
S4587

>  <Name> (355)
Pentylenetetrazol

>  <Synonyms> (355)
Pentylenetetrazole, Metrazole, pentetrazol, pentamethylenetetrazol, Corazol, Cardiazol, PTZ

>  <Target> (355)
GABA Receptor

>  <Form> (355)
Free Base

>  <CAS> (355)
54-95-5

>  <URL> (355)
http://selleckchem.com/products/pentylenetetrazol.html

$$$$
S4607 2,2¡ä-Dihydroxy-4-methoxybenzophenone.cdx
csChFnd80/07142514352D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8532    3.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    4.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    4.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    5.5827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824    3.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    5.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    4.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    1.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    1.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    3.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4963    1.3982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4963    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
  3  7  1  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
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (356)
1618

>  <Formula> (356)
C14H12O4

>  <MolWeight> (356)
244.24268

>  <Cat> (356)
S4607

>  <Name> (356)
2,2¡ä-Dihydroxy-4-methoxybenzophenone

>  <Synonyms> (356)
Dioxybenzone, Dioxybenzon, Advastab 47, Cyasorb UV 24, Benzophenone-8

>  <Target> (356)
Others

>  <Form> (356)
free base

>  <CAS> (356)
131-53-3

>  <URL> (356)
http://selleckchem.com/products/2-2-dihydroxy-4-methoxybenzophenone.html

$$$$
TH-302.cdx
csChFnd80/07142514352D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.4963    6.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4963    5.3769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    4.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    3.2225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963    3.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    4.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    4.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9926    4.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3194    4.4827    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    4.9851    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0515    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7467    6.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    5.1827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3194    5.8827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3094    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7443    4.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9525    5.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1607    4.4827    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.3094    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5176    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5176    0.0000    0.0000 Br  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  2  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
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  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
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (357)
1652

>  <Formula> (357)
C9H16Br2N5O4P

>  <MolWeight> (357)
449.036201

>  <Cat> (357)
S2757

>  <Name> (357)
Evofosfamide (TH-302)

>  <Synonyms> (357)
Evofosfamide

>  <Target> (357)
Others

>  <Form> (357)
free base

>  <CAS> (357)
918633-87-1

>  <URL> (357)
http://selleckchem.com/products/th-302.html

$$$$
S4719 Kynurenic acid.cdx
csChFnd80/07142514352D

 14 15  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    3.5000    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
    1.2124    1.4000    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    4.2000    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
    0.0000    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    5.6000    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
    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 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
  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  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (358)
1656

>  <Formula> (358)
C10H7NO3

>  <MolWeight> (358)
189.16748

>  <Cat> (358)
S4719

>  <Name> (358)
Kynurenic acid

>  <Synonyms> (358)
Quinurenic acid, Kynurenate

>  <Target> (358)
NMDAR

>  <Form> (358)
free base

>  <CAS> (358)
492-27-3

>  <URL> (358)
http://selleckchem.com/products/kynurenic-acid.html

$$$$
S4728 3,3'-Diindolylmethane.cdx
csChFnd80/07142514352D

 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
    8.0941    0.3445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   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> (359)
1657

>  <Formula> (359)
C17H14N2

>  <MolWeight> (359)
246.30646

>  <Cat> (359)
S4728

>  <Name> (359)
3,3'-Diindolylmethane

>  <Synonyms> (359)
DIM

>  <Target> (359)
Androgen Receptor

>  <Form> (359)
free base

>  <CAS> (359)
1968-05-4

>  <URL> (359)
http://selleckchem.com/products/3-3-diindolylmethane.html

$$$$
S4715 Benzamide.cdx
csChFnd80/07142514352D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.6999    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    2.4250    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
    4.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    0.0000    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
    0.0000    2.4250    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  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
M  END
>  <Mol_ID> (360)
1659

>  <Formula> (360)
C7H7NO

>  <MolWeight> (360)
121.13658

>  <Cat> (360)
S4715

>  <Name> (360)
Benzamide

>  <Target> (360)
PARP

>  <Form> (360)
free base

>  <CAS> (360)
55-21-0

>  <URL> (360)
http://selleckchem.com/products/benzamide.html

$$$$
S4710 Picolinamide.cdx
csChFnd80/07142514352D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.2124    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
    2.1000    0.0000    0.0000 N   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
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 O   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  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  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (361)
1668

>  <Formula> (361)
C6H6N2O

>  <MolWeight> (361)
122.12464

>  <Cat> (361)
S4710

>  <Name> (361)
Picolinamide

>  <Synonyms> (361)
2-Pyridinecarboxamide, Picolinoylamide, 2-Carbamoylpyridine

>  <Target> (361)
PARP

>  <Form> (361)
free base

>  <CAS> (361)
1452-77-3

>  <URL> (361)
http://selleckchem.com/products/picolinamide.html

$$$$
S4732 MPTP hydrochloride.cdx
csChFnd80/07142514352D

 14 14  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    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 N   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
    3.6373    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
    4.0353    0.1664    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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (362)
1672

>  <Formula> (362)
C12H16ClN

>  <MolWeight> (362)
209.71514

>  <Cat> (362)
S4732

>  <Name> (362)
MPTP hydrochloride

>  <Synonyms> (362)
N/A

>  <Target> (362)
Apoptosis related,Dopamine Receptor

>  <Form> (362)
hydrochloride

>  <CAS> (362)
23007-85-4

>  <URL> (362)
http://selleckchem.com/products/mptp-hydrochloride.html

$$$$
S4747 Jervine.cdx
csChFnd80/07142514352D

 36 41  0  0  0  0  0  0  0  0999 V2000
    8.8342    5.3534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4492    5.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1465    5.5350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2584    6.6295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4670    4.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6608    4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8888    6.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5254    6.8993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2855    7.6307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1950    6.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6527    2.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2623    3.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2548    4.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7131    7.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2855    9.0365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1678    2.0907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9332    2.8064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3522    5.3017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7444    9.0055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4942    9.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1678    0.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934    2.0907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8959    9.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9332    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934    0.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536    2.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934    3.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    2.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    0.7056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7131    6.2664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1649    8.2481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7137    1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1678    3.3564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9178    1.4163    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  1  0  0  0
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  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
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  6  0  0  0
  9 15  1  0  0  0  0
  9 33  1  1  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  6  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  1  0  0  0
 17 22  1  0  0  0  0
 17 36  1  6  0  0  0
 19 23  1  1  0  0  0
 19 20  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  1  0  0  0
 24 25  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
M  END
>  <Mol_ID> (363)
1678

>  <Formula> (363)
C27H39NO3

>  <MolWeight> (363)
425.60346

>  <Cat> (363)
S4747

>  <Name> (363)
Jervine

>  <Synonyms> (363)
11-Ketocyclopamine

>  <Target> (363)
Hedgehog/Smoothened

>  <Form> (363)
free base

>  <CAS> (363)
469-59-0

>  <URL> (363)
http://selleckchem.com/products/jervine.html

$$$$
S4739 Oxyresveratrol.cdx
csChFnd80/07142514352D

 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> (364)
1680

>  <Formula> (364)
C14H12O4

>  <MolWeight> (364)
244.24268

>  <Cat> (364)
S4739

>  <Name> (364)
Oxyresveratrol

>  <Synonyms> (364)
Tetrahydroxystilbene, 2,3',4,5'-tetrahydroxystilbene

>  <Target> (364)
Tyrosinase

>  <Form> (364)
free base

>  <CAS> (364)
29700-22-9

>  <URL> (364)
http://selleckchem.com/products/oxyresveratrol.html

$$$$
S4743 Wogonin.cdx
csChFnd80/07142514352D

 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> (365)
1685

>  <Formula> (365)
C16H12O5

>  <MolWeight> (365)
284.26348

>  <Cat> (365)
S4743

>  <Name> (365)
Wogonin

>  <Synonyms> (365)
Vogonin

>  <Target> (365)
CDK,Transferase

>  <Form> (365)
free base

>  <CAS> (365)
632-85-9

>  <URL> (365)
http://selleckchem.com/products/wogonin.html

$$$$
S3691 4-Chlorosalicylic acid.cdx
csChFnd80/07142514352D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6385    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0014    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
    1.2137    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    2.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0028    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  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
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (366)
1703

>  <Formula> (366)
C7H5ClO3

>  <MolWeight> (366)
172.5658

>  <Cat> (366)
S3691

>  <Name> (366)
4-Chlorosalicylic acid

>  <Synonyms> (366)
4-Chloro-2-hydroxybenzoic acid, 4-chloro salicylic acid

>  <Target> (366)
Tyrosinase

>  <Form> (366)
free base

>  <CAS> (366)
5106-98-9

>  <URL> (366)
http://selleckchem.com/products/4-chlorosalicylic-acid.html

$$$$
S3696 PTP Inhibitor I.cdx
csChFnd80/07142514352D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6288    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    2.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0515    2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    4.2170    0.0000 O   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
    7.2468    2.8061    0.0000 Br  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
  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  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (367)
1705

>  <Formula> (367)
C8H7BrO2

>  <MolWeight> (367)
215.04398

>  <Cat> (367)
S3696

>  <Name> (367)
PTP Inhibitor I

>  <Synonyms> (367)
¦Á-Bromo-4-hydroxyacetophenone, 2-Bromo-4'-hydroxyacetophenone, 4-Hydroxyphenacyl bromide, SHP-1 Inhibitor II

>  <Target> (367)
phosphatase

>  <Form> (367)
free base

>  <CAS> (367)
2491-38-5

>  <URL> (367)
http://selleckchem.com/products/ptp-inhibitor-i.html

$$$$
S3687 Urea.cdx
csChFnd80/07142514352D

  4  3  0  0  0  0  0  0  0  0999 V2000
    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 N   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
    1.2124    2.1000    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
M  END
>  <Mol_ID> (368)
1710

>  <Formula> (368)
CH4N2O

>  <MolWeight> (368)
60.05526

>  <Cat> (368)
S3687

>  <Name> (368)
Urea

>  <Synonyms> (368)
Carbonyldiamide, Ureophil

>  <Target> (368)
Others

>  <Form> (368)
free base

>  <CAS> (368)
57-13-6

>  <URL> (368)
http://selleckchem.com/products/urea.html

$$$$
S3699 2,3-Butanedione-2-monoxime.cdx
csChFnd80/07142514352D

  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
    1.2319    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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> (369)
1711

>  <Formula> (369)
C4H7NO2

>  <MolWeight> (369)
101.10388

>  <Cat> (369)
S3699

>  <Name> (369)
2,3-Butanedione-2-monoxime

>  <Synonyms> (369)
Diacetyl monoxime, Diacetylmonoxime

>  <Target> (369)
MLCK

>  <Form> (369)
free base

>  <CAS> (369)
57-71-6

>  <URL> (369)
http://selleckchem.com/products/2-3-butanedione-2-monoxime.html

$$$$
S3634 6-Hydroxyflavone.cdx
csChFnd80/07142514352D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.6263    2.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    4.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    2.1116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112    2.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    4.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    2.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    2.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0566    4.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.3067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580    2.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2513    0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4610    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6815    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6761    0.6953    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
  7 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (370)
1712

>  <Formula> (370)
C15H10O3

>  <MolWeight> (370)
238.2381

>  <Cat> (370)
S3634

>  <Name> (370)
6-Hydroxyflavone (6-HF)

>  <Synonyms> (370)
N/A

>  <Target> (370)
GABA Receptor

>  <Form> (370)
free base

>  <CAS> (370)
6665-83-4

>  <URL> (370)
http://selleckchem.com/products/6-hydroxyflavone-6-hf.html

$$$$
S3617 (20S)-Protopanaxatriol.cdx
csChFnd80/07142514352D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2125    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  1  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
    8.6060    3.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    6.0326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0387    7.3642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7073    7.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4161    9.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0847    9.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7936   10.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622   11.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8340   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4713    8.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0623    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  1  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    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3702    6.9314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    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
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  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
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  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
 20 22  1  0  0  0  0
 16 23  1  0  0  0  0
 24 15  1  6  0  0  0
 11 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
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
  3 28  1  0  0  0  0
  7 28  1  0  0  0  0
 28 29  1  1  0  0  0
  1 30  1  1  0  0  0
  8 31  1  6  0  0  0
 25 32  1  1  0  0  0
 16 33  1  6  0  0  0
 27 34  1  6  0  0  0
 10 35  1  1  0  0  0
 24 36  1  1  0  0  0
M  END
>  <Mol_ID> (371)
1714

>  <Formula> (371)
C30H52O4

>  <MolWeight> (371)
476.73148

>  <Cat> (371)
S3617

>  <Name> (371)
(20S)-Protopanaxatriol

>  <Synonyms> (371)
g-PPT, 20(S)-APPT

>  <Target> (371)
Estrogen/progestogen Receptor,Glucocorticoid Receptor

>  <Form> (371)
free base

>  <CAS> (371)
34080-08-5

>  <URL> (371)
http://selleckchem.com/products/20s-protopanaxatriol.html

$$$$
S3633 Pyrrolidinedithiocarbamate (ammonium).cdx
csChFnd80/07142514352D

  9  8  0  0  0  0  0  0  0  0999 V2000
    1.1810    2.1435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019    0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012    2.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362    2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.0618    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0256    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488    4.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489    4.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9606    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
  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  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (372)
1715

>  <Formula> (372)
C5H12N2S2

>  <MolWeight> (372)
164.29218

>  <Cat> (372)
S3633

>  <Name> (372)
Pyrrolidinedithiocarbamate ammonium

>  <Synonyms> (372)
APDC, PDTC, Pyrrolidine dithiocarbamic acid ammonium salt

>  <Target> (372)
NF-¦ÊB

>  <Form> (372)
ammonium salt

>  <CAS> (372)
5108-96-3

>  <URL> (372)
http://selleckchem.com/products/pyrrolidinedithiocarbamate-ammoniumammonium.html

$$$$
S3613 Scoparone.cdx
csChFnd80/07142514352D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8555    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    2.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488    0.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2766    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4845    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015    0.7086    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 10  1  0  0  0  0
  9 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
M  END
>  <Mol_ID> (373)
1718

>  <Formula> (373)
C11H10O4

>  <MolWeight> (373)
206.1947

>  <Cat> (373)
S3613

>  <Name> (373)
Scoparone

>  <Synonyms> (373)
6,7-dimethoxycoumarin, Aesculetin dimethyl ether, 6,7-Dimethylesculetin, Escoparone

>  <Target> (373)
Others

>  <Form> (373)
free base

>  <CAS> (373)
120-08-1

>  <URL> (373)
http://selleckchem.com/products/scoparone.html

$$$$
S3629 Syringic acid.cdx
csChFnd80/07142514352D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8440    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    3.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2698    2.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    3.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    1.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    6.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    6.2998    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
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (374)
1720

>  <Formula> (374)
C9H10O5

>  <MolWeight> (374)
198.1727

>  <Cat> (374)
S3629

>  <Name> (374)
Syringic acid

>  <Synonyms> (374)
3,5-dimethyl ether Gallic Acid, 3,5-dimethoxy-4-hydroxy Benzoic Acid, NSC 2129, SYRA

>  <Target> (374)
Antioxidant

>  <Form> (374)
free base

>  <CAS> (374)
530-57-4

>  <URL> (374)
http://selleckchem.com/products/syringic-acid.html

$$$$
S3630 Methyl Vanillate.cdx
csChFnd80/07142514352D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6085    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    2.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    4.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    4.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0326    4.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    6.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    0.7047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    4.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    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
  3  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
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (375)
1721

>  <Formula> (375)
C9H10O4

>  <MolWeight> (375)
182.1733

>  <Cat> (375)
S3630

>  <Name> (375)
Methyl Vanillate

>  <Synonyms> (375)
N/A

>  <Target> (375)
Wnt/beta-catenin

>  <Form> (375)
free base

>  <CAS> (375)
3943-74-6

>  <URL> (375)
http://selleckchem.com/products/methyl-vanillate.html

$$$$
S3610 Cordycepin.cdx
csChFnd80/07142514352D

 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
    4.2156    5.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    4.0535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0612    6.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    7.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4293    5.1212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    3.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2832    2.9247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8813    7.6513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    7.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6450    5.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    2.2177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4631    1.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6832    2.9247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6360    7.2231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    9.3250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  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  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 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> (376)
1722

>  <Formula> (376)
C10H13N5O3

>  <MolWeight> (376)
251.24192

>  <Cat> (376)
S3610

>  <Name> (376)
Cordycepin

>  <Synonyms> (376)
3'-Deoxyadenosine

>  <Target> (376)
MMP

>  <Form> (376)
free base

>  <CAS> (376)
73-03-0

>  <URL> (376)
http://selleckchem.com/products/cordycepin.html

$$$$
S3624 Quinolinic acid.cdx
csChFnd80/07142514352D

 12 12  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 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
    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 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
    3.6373    5.6000    0.0000 O   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
    4.8497    2.1000    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
  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
  7  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (377)
1724

>  <Formula> (377)
C7H5NO4

>  <MolWeight> (377)
167.1189

>  <Cat> (377)
S3624

>  <Name> (377)
Quinolinic acid

>  <Synonyms> (377)
pyridine-2,3-dicarboxylic acid, QUIN

>  <Target> (377)
NMDAR

>  <Form> (377)
free base

>  <CAS> (377)
89-00-9

>  <URL> (377)
http://selleckchem.com/products/quinolinic-acid.html

$$$$
S3626 Sesamol.cdx
csChFnd80/07142514352D

 10 11  0  0  0  0  0  0  0  0999 V2000
    3.6251    0.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9535    0.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9693    2.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843    1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8126    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  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (378)
1726

>  <Formula> (378)
C7H6O3

>  <MolWeight> (378)
138.12074

>  <Cat> (378)
S3626

>  <Name> (378)
Sesamol

>  <Synonyms> (378)
1,3-Benzodioxol-5-ol, 3,4-Methylenedioxyphenol

>  <Target> (378)
Antioxidant

>  <Form> (378)
free base

>  <CAS> (378)
533-31-3

>  <URL> (378)
http://selleckchem.com/products/sesamol.html

$$$$
S3627 Tryptamine.cdx
csChFnd80/07142514352D

 12 13  0  0  0  0  0  0  0  0999 V2000
    5.9680    5.5188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444    4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    3.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    2.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839    1.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    0.2845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1081    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  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
  4 12  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (379)
1727

>  <Formula> (379)
C10H12N2

>  <MolWeight> (379)
160.21568

>  <Cat> (379)
S3627

>  <Name> (379)
Tryptamine

>  <Synonyms> (379)
N/A

>  <Target> (379)
TAAR

>  <Form> (379)
free base

>  <CAS> (379)
61-54-1

>  <URL> (379)
http://selleckchem.com/products/tryptamine.html

$$$$
S3702 Dihydrothymine.cdx
csChFnd80/07142514352D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2234    0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    2.1061    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4111    0.0184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427    2.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    2.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198    0.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    2.0945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    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
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (380)
1729

>  <Formula> (380)
C5H8N2O2

>  <MolWeight> (380)
128.12922

>  <Cat> (380)
S3702

>  <Name> (380)
Dihydrothymine

>  <Synonyms> (380)
N/A

>  <Target> (380)
Nucleoside Analog/Antimetabolite

>  <Form> (380)
free base

>  <CAS> (380)
696-04-8

>  <URL> (380)
http://selleckchem.com/products/dihydrothymine.html

$$$$
S3676 Carbendazim.cdx
csChFnd80/07142514352D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4531    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960    0.3077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7532    2.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5972    1.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381    0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9970    1.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6817    2.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0799    2.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9643    3.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7634    3.9449    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  7  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  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
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (381)
1734

>  <Formula> (381)
C9H9N3O2

>  <MolWeight> (381)
191.18666

>  <Cat> (381)
S3676

>  <Name> (381)
Carbendazim

>  <Synonyms> (381)
Mercarzole, Carbendazole

>  <Target> (381)
Fungal

>  <Form> (381)
free base

>  <CAS> (381)
10605-21-7

>  <URL> (381)
http://selleckchem.com/products/carbendazim.html

$$$$
S3661 2-Methoxy-1,4-naphthoquinone.cdx
csChFnd80/07142514352D

 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
    3.6373    4.2000    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    1.4000    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
    4.8497    3.5000    0.0000 C   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
    0.0000    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    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
    6.0622    4.2000    0.0000 O   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  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
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (382)
1736

>  <Formula> (382)
C11H8O3

>  <MolWeight> (382)
188.17942

>  <Cat> (382)
S3661

>  <Name> (382)
2-Methoxy-1,4-naphthoquinone

>  <Synonyms> (382)
N/A

>  <Target> (382)
PKC

>  <Form> (382)
free base

>  <CAS> (382)
2348-82-5

>  <URL> (382)
http://selleckchem.com/products/2-methoxy-1-4-naphthoquinone.html

$$$$
S3652 3-Nitropropionic acid.cdx
csChFnd80/07142514352D

  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> (383)
1737

>  <Formula> (383)
C3H5NO4

>  <MolWeight> (383)
119.0761

>  <Cat> (383)
S3652

>  <Name> (383)
3-Nitropropionic acid

>  <Synonyms> (383)
¦Â-Nitropropionic Acid, 3-NP

>  <Target> (383)
Dehydrogenase

>  <Form> (383)
free base

>  <CAS> (383)
504-88-1

>  <URL> (383)
http://selleckchem.com/products/3-nitropropionic-acid.html

$$$$
S3665 Trolox.cdx
csChFnd80/07142514352D

 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
    4.8497    4.2046    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
    4.8550    1.4046    0.0000 O   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
    6.0635    3.5069    0.0000 C   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
    2.4222    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    2.1069    0.0000 C   0  0  3  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
    2.4328    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4444    2.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5475    0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3464    1.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9208    3.6691    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
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  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
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (384)
1741

>  <Formula> (384)
C14H18O4

>  <MolWeight> (384)
250.29032

>  <Cat> (384)
S3665

>  <Name> (384)
Trolox

>  <Synonyms> (384)
N/A

>  <Target> (384)
Vitamin

>  <Form> (384)
free base

>  <CAS> (384)
53188-07-1

>  <URL> (384)
http://selleckchem.com/products/trolox.html

$$$$
S3660 Uniconazole.cdx
csChFnd80/07142514352D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6377    6.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    7.7003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349    9.8551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7592    8.5159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    5.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    5.6002    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4939    8.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348    9.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    4.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    1.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0589    3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  2  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  4  2  0  0  0  0
 10  5  1  0  0  0  0
  9  6  1  0  0  0  0
 11  6  1  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 13 12  1  0  0  0  0
 12 17  2  0  0  0  0
 17 14  1  0  0  0  0
 16 15  2  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <Mol_ID> (385)
1743

>  <Formula> (385)
C15H18ClN3O

>  <MolWeight> (385)
291.77592

>  <Cat> (385)
S3660

>  <Name> (385)
Uniconazole (S 3307D)

>  <Synonyms> (385)
XE 1019D

>  <Target> (385)
P450 (e.g. CYP17)

>  <Form> (385)
free base

>  <CAS> (385)
83657-22-1

>  <URL> (385)
http://selleckchem.com/products/uniconazole.html

$$$$
S3693 2,6-Dihydroxypurine.cdx
csChFnd80/07142514352D

 11 12  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2674    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
    4.9688    2.5326    0.0000 N   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
    5.7917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    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
  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
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (386)
1745

>  <Formula> (386)
C5H4N4O2

>  <MolWeight> (386)
152.11086

>  <Cat> (386)
S3693

>  <Name> (386)
2,6-Dihydroxypurine

>  <Synonyms> (386)
Xanthine, Isoxanthine

>  <Target> (386)
Others

>  <Form> (386)
free base

>  <CAS> (386)
69-89-6

>  <URL> (386)
http://selleckchem.com/products/2-6-dihydroxypurine.html

$$$$
S3688 2,4-Diamino-6-hydroxypyrimidine.cdx
csChFnd80/07142514352D

  9  9  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
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   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    0.7000    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 N   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
    4.8497    0.0000    0.0000 N   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
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (387)
1746

>  <Formula> (387)
C4H6N4O

>  <MolWeight> (387)
126.11664

>  <Cat> (387)
S3688

>  <Name> (387)
2,4-Diamino-6-hydroxypyrimidine

>  <Synonyms> (387)
DAHP

>  <Target> (387)
GTPCH

>  <Form> (387)
free base

>  <CAS> (387)
56-06-4

>  <URL> (387)
http://selleckchem.com/products/2-4-diamino-6-hydroxypyrimidine.html

$$$$
S3725 ELR-510444.cdx
csChFnd80/07142514352D

 25 27  0  0  0  0  0  0  0  0999 V2000
   12.3142    3.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3142    4.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5289    5.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7478    4.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7478    3.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5359    2.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0993    2.3676    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3985    3.5815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7985    1.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8869    1.6676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9536    5.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6732    2.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6732    3.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4596    4.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2490    3.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2490    2.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4508    1.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8806    4.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7247    2.2517    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3918    1.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5155    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
  4 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
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  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
 19 23  1  0  0  0  0
 24 25  3  0  0  0  0
 22 24  1  0  0  0  0
 16 19  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (388)
1752

>  <Formula> (388)
C19H16N2O2S2

>  <MolWeight> (388)
368.47254

>  <Cat> (388)
S3725

>  <Name> (388)
ELR-510444

>  <Synonyms> (388)
N/A

>  <Target> (388)
Microtubule Associated

>  <Form> (388)
free base

>  <CAS> (388)
1233948-35-0

>  <URL> (388)
http://selleckchem.com/products/elr-510444.html

$$$$
S3651 4-Amino-5-imidazolecarboxamide.cdx
csChFnd80/07142514352D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.0885    2.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5051    0.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    3.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5383    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1379    0.6656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908    4.6430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565    0.6906    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
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (389)
1762

>  <Formula> (389)
C4H6N4O

>  <MolWeight> (389)
126.11664

>  <Cat> (389)
S3651

>  <Name> (389)
4-Amino-5-imidazolecarboxamide

>  <Synonyms> (389)
N/A

>  <Target> (389)
Others

>  <Form> (389)
free base

>  <CAS> (389)
360-97-4

>  <URL> (389)
http://selleckchem.com/products/4-amino-5-imidazolecarboxamide.html

$$$$
S3658 O6-Benzylguanine.cdx
csChFnd80/07142514352D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.6598    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    2.5247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.0869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    4.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    0.2725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7737    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    4.8799    0.0000 C   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
    3.6598    6.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    6.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    6.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    8.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    8.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    9.0580    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
  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
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (390)
1767

>  <Formula> (390)
C12H11N5O

>  <MolWeight> (390)
241.24864

>  <Cat> (390)
S3658

>  <Name> (390)
O6-Benzylguanine

>  <Synonyms> (390)
O6-BG

>  <Target> (390)
DNA alkylator

>  <Form> (390)
free base

>  <CAS> (390)
19916-73-5

>  <URL> (390)
http://selleckchem.com/products/o6-benzylguanine.html

$$$$
S3695 Cystamine dihydrochloride.cdx
csChFnd80/07142514352D

 10  7  0  0  0  0  0  0  0  0999 V2000
    5.3463    0.7971    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5159    0.0626    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7480    0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    0.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846    0.1984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1776    0.6649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.8646    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8646    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
M  END
>  <Mol_ID> (391)
1771

>  <Formula> (391)
C4H14Cl2N2S2

>  <MolWeight> (391)
225.20336

>  <Cat> (391)
S3695

>  <Name> (391)
Cystamine dihydrochloride

>  <Synonyms> (391)
Decarboxycystine dihydrochloride, 2-Aminoethyl disulfide dihydrochloride, 2,2'-Dithiobisethanamine dihydrochloride

>  <Target> (391)
Anti-infection

>  <Form> (391)
dihydrochloride

>  <CAS> (391)
56-17-7

>  <URL> (391)
http://selleckchem.com/products/cystamine-dihydrochloride.html

$$$$
S3683 Methylmalonate.cdx
csChFnd80/07142514352D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    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
    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 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
    3.6373    3.5000    0.0000 O   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
    1.2124    3.5000    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  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
M  END
>  <Mol_ID> (392)
1773

>  <Formula> (392)
C4H6O4

>  <MolWeight> (392)
118.08804

>  <Cat> (392)
S3683

>  <Name> (392)
Methylmalonate

>  <Synonyms> (392)
Methylmalonic acid, Isosuccinic Acid, NSC 25201, MMA

>  <Target> (392)
Others

>  <Form> (392)
free base

>  <CAS> (392)
516-05-2

>  <URL> (392)
http://selleckchem.com/products/methylmalonate.html

$$$$
S3653 Spermidine trihydrochloride.cdx
csChFnd80/07142514352D

 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> (393)
1775

>  <Formula> (393)
C7H22Cl3N3

>  <MolWeight> (393)
254.62868

>  <Cat> (393)
S3653

>  <Name> (393)
Spermidine trihydrochloride

>  <Synonyms> (393)
4-Azaoctamethylenediamine trihydrochloride

>  <Target> (393)
Autophagy,NMDAR

>  <Form> (393)
trihydrochloride

>  <CAS> (393)
334-50-9

>  <URL> (393)
http://selleckchem.com/products/spermidine-trihydrochloride.html

$$$$
S3682 Ethyl 3-Aminobenzoate methanesulfonate.cdx
csChFnd80/07142514352D

 17 16  0  0  0  0  0  0  0  0999 V2000
    2.4398    3.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    4.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    4.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8645    3.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    5.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089    3.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2894    3.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3468    1.5003    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9468    1.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7468    1.5072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3537    0.1003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3399    2.9003    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
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  2  0  0  0  0
M  END
>  <Mol_ID> (394)
1786

>  <Formula> (394)
C10H15NO5S

>  <MolWeight> (394)
261.2948

>  <Cat> (394)
S3682

>  <Name> (394)
Ethyl 3-Aminobenzoate methanesulfonate

>  <Synonyms> (394)
Ethyl m-Aminobenzoate, NSC 93790, Tricaine methanesulfonate

>  <Target> (394)
Calcium Channel

>  <Form> (394)
methanesulfonate

>  <CAS> (394)
886-86-2

>  <URL> (394)
http://selleckchem.com/products/ethyl-3-aminobenzoate-methanesulfonate.html

$$$$
S3709 Furagin.cdx
csChFnd80/07142514352D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3854    2.7360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642    1.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642    3.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741    3.2831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056    2.5133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284    4.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7922    2.4405    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
    6.0809    2.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1990    2.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4728    2.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7669    4.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1548    4.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7112    2.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8548    5.4639    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.1546    6.6766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2544    5.4639    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  1  0  0  0  0
  2  5  1  0  0  0  0
  3  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
  5  6  1  0  0  0  0
  8 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
 12 14  2  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 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (395)
1791

>  <Formula> (395)
C10H8N4O5

>  <MolWeight> (395)
264.19432

>  <Cat> (395)
S3709

>  <Name> (395)
Furagin

>  <Synonyms> (395)
NF-416, F-35, Akritoin, Furazidin, Furazidine

>  <Target> (395)
Bacterial

>  <Form> (395)
free base

>  <CAS> (395)
1672-88-4

>  <URL> (395)
http://selleckchem.com/products/furagin.html

$$$$
S3679 Flavanone.cdx
csChFnd80/07142514352D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4279    4.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    2.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    4.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    4.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    4.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    2.8125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0004    2.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4684    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4760    0.6989    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
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 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
 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> (396)
1797

>  <Formula> (396)
C15H12O2

>  <MolWeight> (396)
224.25458

>  <Cat> (396)
S3679

>  <Name> (396)
Flavanone

>  <Synonyms> (396)
2,3-Dihydroflavone, 4-Flavanone, 2-Phenyl-4-chromanone, 2-Phenylchroman-4-one

>  <Target> (396)
Antioxidant

>  <Form> (396)
free base

>  <CAS> (396)
487-26-3

>  <URL> (396)
http://selleckchem.com/products/flavanone.html

$$$$
S3680 NLRP3 Inflammasome Inhibitor I.cdx
csChFnd80/07142514352D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.2951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0368    5.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6368    7.5076    0.0000 O   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
  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
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 10  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
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  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
 20 23  2  0  0  0  0
  6 24  1  0  0  0  0
M  END
>  <Mol_ID> (397)
1798

>  <Formula> (397)
C16H17ClN2O4S

>  <MolWeight> (397)
368.83518

>  <Cat> (397)
S3680

>  <Name> (397)
NLRP3 Inflammasome Inhibitor I

>  <Synonyms> (397)
N/A

>  <Target> (397)
NLRP3

>  <Form> (397)
free base

>  <CAS> (397)
16673-34-0

>  <URL> (397)
http://selleckchem.com/products/nlrp3-Inflammasome-inhibitor-i.html

$$$$
S3628 BHQ.cdx
csChFnd80/07142514352D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    2.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146    1.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    1.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8238    3.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362    4.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2569    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2569    0.7000    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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
>  <Mol_ID> (398)
1800

>  <Formula> (398)
C14H22O2

>  <MolWeight> (398)
222.32328

>  <Cat> (398)
S3628

>  <Name> (398)
BHQ

>  <Synonyms> (398)
2,5-di-t-butyl-1,4-benzohydroquinone

>  <Target> (398)
ADC Cytotoxin,ATPase

>  <Form> (398)
free base

>  <CAS> (398)
88-58-4

>  <URL> (398)
http://selleckchem.com/products/bhq.html

$$$$
S3678 PTP Inhibitor II.cdx
csChFnd80/07142514352D

 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> (399)
1812

>  <Formula> (399)
C9H9BrO2

>  <MolWeight> (399)
229.07056

>  <Cat> (399)
S3678

>  <Name> (399)
PTP Inhibitor II

>  <Synonyms> (399)
NSC 129010, 4-(Bromoacetyl)anisole

>  <Target> (399)
phosphatase

>  <Form> (399)
free base

>  <CAS> (399)
2632-13-5

>  <URL> (399)
http://selleckchem.com/products/ptp-inhibitor-2.html

$$$$
S3686 Thioisonicotinamide.cdx
csChFnd80/07142514352D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2238    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076    2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476    4.8933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0228    4.9065    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    0.0000    0.0000 N   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
M  END
>  <Mol_ID> (400)
1815

>  <Formula> (400)
C6H6N2S

>  <MolWeight> (400)
138.19024

>  <Cat> (400)
S3686

>  <Name> (400)
Thioisonicotinamide

>  <Synonyms> (400)
Pyridine-4-carbothioamide, Isothionicotinamide, 4-Pyridylthiocarboxamide

>  <Target> (400)
Others

>  <Form> (400)
free base

>  <CAS> (400)
2196-13-6

>  <URL> (400)
http://selleckchem.com/products/thioisonicotinamide.html

$$$$
S3938 Bisdemethoxycurcumin.cdx
csChFnd80/07142514352D

 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> (401)
1818

>  <Formula> (401)
C19H16O4

>  <MolWeight> (401)
308.32794

>  <Cat> (401)
S3938

>  <Name> (401)
Bisdemethoxycurcumin (BDMC)

>  <Synonyms> (401)
N/A

>  <Target> (401)
Apoptosis related

>  <Form> (401)
free base

>  <CAS> (401)
33171-05-0

>  <URL> (401)
http://selleckchem.com/products/bisdemethoxycurcumin.html

$$$$
S3939 4'-Methoxyresveratrol.cdx
csChFnd80/07142514352D

 18 19  0  0  0  0  0  0  0  0999 V2000
    7.2831    5.6073    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
    8.4955    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    5.6073    0.0000 C   0  0  0  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
    6.0706    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5073    0.0000 C   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    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5073    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
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2073    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
  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
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  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
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (402)
1819

>  <Formula> (402)
C15H14O3

>  <MolWeight> (402)
242.26986

>  <Cat> (402)
S3939

>  <Name> (402)
4'-Methoxyresveratrol

>  <Synonyms> (402)
N/A

>  <Target> (402)
NF-¦ÊB,NLRP3

>  <Form> (402)
free base

>  <CAS> (402)
33626-08-3

>  <URL> (402)
http://selleckchem.com/products/4-methoxyresveratrol.html

$$$$
S3940 3'-Hydroxypterostilbene.cdx
csChFnd80/07142514352D

 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> (403)
1820

>  <Formula> (403)
C16H16O4

>  <MolWeight> (403)
272.29584

>  <Cat> (403)
S3940

>  <Name> (403)
3'-Hydroxypterostilbene

>  <Synonyms> (403)
3'-HPT

>  <Target> (403)
ERK,JNK,p38 MAPK,S6 Kinase

>  <Form> (403)
free base

>  <CAS> (403)
475231-21-1

>  <URL> (403)
http://selleckchem.com/products/3-hydroxypterostilbene.html

$$$$
S3941 Pinocembrin.cdx
csChFnd80/07142514352D

 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> (404)
1821

>  <Formula> (404)
C15H12O4

>  <MolWeight> (404)
256.25338

>  <Cat> (404)
S3941

>  <Name> (404)
Pinocembrin

>  <Synonyms> (404)
Dihydrochrysin, Galangin flavanone, 5,7-Dihydroxyflavanone

>  <Target> (404)
ADC Cytotoxin,Anti-infection

>  <Form> (404)
free base

>  <CAS> (404)
480-39-7

>  <URL> (404)
http://selleckchem.com/products/pinocembrin.html

$$$$
S3942 Cardamonin.cdx
csChFnd80/07142514352D

 20 21  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
    8.4871    2.8000    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
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.8998    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
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    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
    0.0000    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  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  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 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
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (405)
1822

>  <Formula> (405)
C16H14O4

>  <MolWeight> (405)
270.27996

>  <Cat> (405)
S3867

>  <Name> (405)
(E)-Cardamonin

>  <Synonyms> (405)
Alpinetin chalcone, cardamomin

>  <Target> (405)
NF-¦ÊB,TRP Channel

>  <Form> (405)
free base

>  <CAS> (405)
19309-14-9

>  <URL> (405)
http://selleckchem.com/products/e-cardamoni.html

$$$$
S3981 Sinapinic Acid.cdx
csChFnd80/07142514352D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2131    4.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    4.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    4.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    4.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    0.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    4.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    4.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4487    4.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    6.2982    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
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 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
M  END
>  <Mol_ID> (406)
1823

>  <Formula> (406)
C11H12O5

>  <MolWeight> (406)
224.20998

>  <Cat> (406)
S3981

>  <Name> (406)
Sinapinic Acid

>  <Synonyms> (406)
Sinapic acid

>  <Target> (406)
ACE,HDAC

>  <Form> (406)
free base

>  <CAS> (406)
530-59-6

>  <URL> (406)
http://selleckchem.com/products/sinapinic-acid.html

$$$$
S3956 Tetramethylpyrazine.cdx
csChFnd80/07142514352D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2130    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    2.7858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    0.0000    0.0000 N   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
    3.6326    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    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  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (407)
1827

>  <Formula> (407)
C8H12N2

>  <MolWeight> (407)
136.19428

>  <Cat> (407)
S3956

>  <Name> (407)
Tetramethylpyrazine

>  <Synonyms> (407)
ligustrazine

>  <Target> (407)
Immunology & Inflammation related

>  <Form> (407)
free base

>  <CAS> (407)
1124-11-4

>  <URL> (407)
http://selleckchem.com/products/tetramethylpyrazine.html

$$$$
S3960 Higenamine hydrochloride.cdx
csChFnd80/07142514352D

 21 22  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    0.0000    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
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  3  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
    0.0000    0.0000    0.0000 O   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    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
    8.4870    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
    6.0622    6.3000    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
    7.9811    1.1620    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 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 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
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (408)
1828

>  <Formula> (408)
C16H18ClNO3

>  <MolWeight> (408)
307.77202

>  <Cat> (408)
S3960

>  <Name> (408)
Higenamine hydrochloride

>  <Synonyms> (408)
Norcoclaurine HCl, (+-)-Demethylcoclaurine hydrochloride

>  <Target> (408)
Adrenergic Receptor

>  <Form> (408)
hydrochloride

>  <CAS> (408)
11041-94-4

>  <URL> (408)
http://selleckchem.com/products/higenamine-hydrochloride.html

$$$$
S3839 1-Deoxynojirimycin.cdx
csChFnd80/07142514352D

 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> (409)
1829

>  <Formula> (409)
C6H13NO4

>  <MolWeight> (409)
163.17172

>  <Cat> (409)
S3839

>  <Name> (409)
1-Deoxynojirimycin

>  <Synonyms> (409)
duvoglustat, moranolin

>  <Target> (409)
Carbohydrate Metabolism

>  <Form> (409)
free base

>  <CAS> (409)
19130-96-2

>  <URL> (409)
http://selleckchem.com/products/1-deoxynojirimycin.html

$$$$
S3819 Decursinol angelate.cdx
csChFnd80/07142514352D

 24 26  0  0  0  0  0  0  0  0999 V2000
    7.2615    6.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759    6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7559    2.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5088    6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575    6.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759    4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5088    4.8534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8657    6.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7559    4.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473    6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2615    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9663    2.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473    4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3728    2.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9663    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9660    7.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1018    5.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2136    2.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7559    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  2  2  0  0  0  0
  8 10  1  1  0  0  0
 11  4  2  0  0  0  0
 12  6  1  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 15  3  1  0  0  0  0
 16  7  2  0  0  0  0
 17 13  2  0  0  0  0
 18  3  2  0  0  0  0
 19 12  2  0  0  0  0
 20 15  2  0  0  0  0
 21  5  1  0  0  0  0
 22  5  1  0  0  0  0
 23 15  1  0  0  0  0
 24 20  1  0  0  0  0
  7 14  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
>  <Mol_ID> (410)
1833

>  <Formula> (410)
C19H20O5

>  <MolWeight> (410)
328.3591

>  <Cat> (410)
S3819

>  <Name> (410)
Decursinol angelate

>  <Synonyms> (410)
N/A

>  <Target> (410)
PKC

>  <Form> (410)
free base

>  <CAS> (410)
130848-06-5

>  <URL> (410)
http://selleckchem.com/products/decursinol-angelate.html

$$$$
S3820 Dehydroevodiamine hydrochloride.cdx
csChFnd80/07142514352D

 24 27  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    1.4000    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
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   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
    8.3150    4.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3533    5.5694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7074    4.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    5.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5685    6.8484    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    0.0000    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
  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  2  0  0  0  0
 13 15  2  0  0  0  0
 16 17  2  0  0  0  0
 17 14  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
 10 22  1  0  0  0  0
  7 23  2  0  0  0  0
 16 15  1  0  0  0  0
M  END
>  <Mol_ID> (411)
1834

>  <Formula> (411)
C19H16ClN3O

>  <MolWeight> (411)
337.80284

>  <Cat> (411)
S3820

>  <Name> (411)
Dehydroevodiamine hydrochloride

>  <Synonyms> (411)
N/A

>  <Target> (411)
AChR

>  <Form> (411)
hydrochloride

>  <CAS> (411)
111664-82-5

>  <URL> (411)
http://selleckchem.com/products/dehydroevodiamine-hydrochloride.html

$$$$
S3823 Schizandrol A.cdx
csChFnd80/07142514352D

 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
    1.5674    5.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5528    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3083    7.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074    8.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    6.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    2.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2863    5.0292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8290    2.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132    5.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024    9.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933    6.4292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8569    8.5385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990    0.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9802    3.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6402    5.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4599    1.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467   10.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    6.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014    9.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7839    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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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  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
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
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  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  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> (412)
1836

>  <Formula> (412)
C24H32O7

>  <MolWeight> (412)
432.50668

>  <Cat> (412)
S3823

>  <Name> (412)
Schizandrol A

>  <Synonyms> (412)
N/A

>  <Target> (412)
Others

>  <Form> (412)
free base

>  <CAS> (412)
7432-28-2

>  <URL> (412)
http://selleckchem.com/products/schizandrol-a.html

$$$$
S3825 Glycitin.cdx
csChFnd80/07142514352D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.5223    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7348    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3099    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7348    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9472    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7348    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9472    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1596    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1596    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3721    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638    4.2155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3721    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5845    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459    2.8156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603    4.9309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5845    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.1311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2391    4.2464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4782    6.3308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7969    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213    2.8465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4068    0.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357    4.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856    0.0467    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
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 18 14  1  6  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  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
 22 26  1  1  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  6  0  0  0
 25 30  1  6  0  0  0
 25 28  1  0  0  0  0
 28 31  1  1  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (413)
1838

>  <Formula> (413)
C22H22O10

>  <MolWeight> (413)
446.40408

>  <Cat> (413)
S3825

>  <Name> (413)
Glycitin

>  <Synonyms> (413)
Glycitein-7-¦Â-O-glucoside

>  <Target> (413)
Others

>  <Form> (413)
free base

>  <CAS> (413)
40246-10-4

>  <URL> (413)
http://selleckchem.com/products/glycitin.html

$$$$
S3826 Hydroxytyrosol.cdx
csChFnd80/07142514352D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6525    3.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    3.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735    4.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4132    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  1  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
M  END
>  <Mol_ID> (414)
1839

>  <Formula> (414)
C8H10O3

>  <MolWeight> (414)
154.1632

>  <Cat> (414)
S3826

>  <Name> (414)
Hydroxytyrosol

>  <Synonyms> (414)
3-Hydroxytyrosol; 3,4-dihydroxyphenylethanol; Dihydroxyphenylethanol; 2-(3,4-Di-hydroxyphenyl)-ethanol

>  <Target> (414)
Others

>  <Form> (414)
free base

>  <CAS> (414)
10597-60-1

>  <URL> (414)
http://selleckchem.com/products/hydroxytyrosol.html

$$$$
S3827 Royal jelly acid.cdx
csChFnd80/07142514352D

 13 12  0  0  0  0  0  0  0  0999 V2000
    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
    4.8497    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
    3.6373    1.4000    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
    2.4249    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  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
   12.1244    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
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    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
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  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
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (415)
1840

>  <Formula> (415)
C10H18O3

>  <MolWeight> (415)
186.24812

>  <Cat> (415)
S3827

>  <Name> (415)
Royal jelly acid

>  <Synonyms> (415)
10-Hydroxy-trans-2-decenoic acid, 10H2DA

>  <Target> (415)
IFN

>  <Form> (415)
free base

>  <CAS> (415)
14113-05-4

>  <URL> (415)
http://selleckchem.com/products/royal-jelly-acid.html

$$$$
S3828 Orcinol glucoside.cdx
csChFnd80/07142514352D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8498    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8498    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
    2.4248    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248    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
    6.0621    1.4000    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
    1.2125    1.4000    0.0000 O   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
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    3.5000    0.0000 C   0  0  0  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
   10.9119    4.2000    0.0000 C   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
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  6  0  0  0
  3  4  1  0  0  0  0
  3  8  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  6  0  0  0
  5  6  1  0  0  0  0
  5 10  1  1  0  0  0
 10 11  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 20  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (416)
1841

>  <Formula> (416)
C13H18O7

>  <MolWeight> (416)
286.27782

>  <Cat> (416)
S3828

>  <Name> (416)
Orcinol glucoside

>  <Synonyms> (416)
Sakakin

>  <Target> (416)
Others

>  <Form> (416)
free base

>  <CAS> (416)
21082-33-7

>  <URL> (416)
http://selleckchem.com/products/orcinol-glucoside.html

$$$$
S3829 Isoalantolactone.cdx
csChFnd80/07142514352D

 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
    1.2193    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2193    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    4.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    4.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.4311    0.6866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    4.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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> (417)
1842

>  <Formula> (417)
C15H20O2

>  <MolWeight> (417)
232.3181

>  <Cat> (417)
S3829

>  <Name> (417)
Isoalantolactone

>  <Synonyms> (417)
N/A

>  <Target> (417)
Apoptosis related,Fungal

>  <Form> (417)
Sesquiterpene lactone

>  <CAS> (417)
470-17-7

>  <URL> (417)
http://selleckchem.com/products/isoalantolactone.html

$$$$
S3836 6-Gingerol.cdx
csChFnd80/07142514352D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.8540    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4914    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7038    4.8939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9162    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1287    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3411    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5535    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7660    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    6.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    2.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    4.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    4.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    0.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7038    6.2939    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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  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 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
  1 12  1  0  0  0  0
  5 21  1  1  0  0  0
M  END
>  <Mol_ID> (418)
1846

>  <Formula> (418)
C17H26O4

>  <MolWeight> (418)
294.38594

>  <Cat> (418)
S3836

>  <Name> (418)
6-Gingerol

>  <Synonyms> (418)
N/A

>  <Target> (418)
Apoptosis related

>  <Form> (418)
free base

>  <CAS> (418)
23513-14-6

>  <URL> (418)
http://selleckchem.com/products/6-gingerol.html

$$$$
S3838 Carnosic acid.cdx
csChFnd80/07142514352D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0439    4.2039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8345    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    3.4901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0439    5.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2389    5.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4712    4.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    6.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6712    6.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9064    4.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0439    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972    6.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4712    5.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9941    4.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3594    2.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    4.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4117    2.7724    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  2  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
  3 25  1  1  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
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 17  1  0  0  0  0
 13 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (419)
1847

>  <Formula> (419)
C20H28O4

>  <MolWeight> (419)
332.43392

>  <Cat> (419)
S3838

>  <Name> (419)
Carnosic acid

>  <Synonyms> (419)
Salvin

>  <Target> (419)
ROS

>  <Form> (419)
free base

>  <CAS> (419)
3650-09-7

>  <URL> (419)
http://selleckchem.com/products/carnosic-acid.html

$$$$
S3841 Eleutheroside B.cdx
csChFnd80/07142514352D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0606    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4855    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    4.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    2.1062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6979    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    4.9065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2159    2.8033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4289    0.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9104    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4221    6.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    2.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1228    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    7.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3352    4.2000    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
  3  8  1  0  0  0  0
  9  4  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  6  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 17 22  1  1  0  0  0
 17 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  6  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (420)
1849

>  <Formula> (420)
C17H24O9

>  <MolWeight> (420)
372.36706

>  <Cat> (420)
S3841

>  <Name> (420)
Eleutheroside B

>  <Synonyms> (420)
syringin, Syringoside, Lilacin

>  <Target> (420)
Immunology & Inflammation related

>  <Form> (420)
free base

>  <CAS> (420)
118-34-3

>  <URL> (420)
http://selleckchem.com/products/eleutheroside-b.html

$$$$
S3962 Dihydroactinidiolide.cdx
csChFnd80/07142514352D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.3820    2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820    3.4269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7194    3.8447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926    2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194    1.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702    1.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926    2.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702    4.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820    4.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388    0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8806    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  3  2  1  0  0  0  0
  8  2  1  0  0  0  0
  2  9  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  4  2  0  0  0  0
 10  6  1  0  0  0  0
 11  6  1  0  0  0  0
 12  6  1  0  0  0  0
  8 13  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
>  <Mol_ID> (421)
1852

>  <Formula> (421)
C11H16O2

>  <MolWeight> (421)
180.24354

>  <Cat> (421)
S3962

>  <Name> (421)
Dihydroactinidiolide

>  <Synonyms> (421)
N/A

>  <Target> (421)
Others

>  <Form> (421)
free base

>  <CAS> (421)
17092-92-1

>  <URL> (421)
http://selleckchem.com/products/dihydroactinidiolide.html

$$$$
S3771 Stachydrine.cdx
csChFnd80/07142514352D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.5939    1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    2.1586    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2652    1.3430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8410    0.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    3.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401    0.8539    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1841    3.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576    3.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
>  <Mol_ID> (422)
1856

>  <Formula> (422)
C7H13NO2

>  <MolWeight> (422)
143.18362

>  <Cat> (422)
S3771

>  <Name> (422)
Stachydrine

>  <Synonyms> (422)
Proline betaine, L-stachydrine, Methyl hygrate betaine

>  <Target> (422)
NF-¦ÊB

>  <Form> (422)
inner salt

>  <CAS> (422)
471-87-4

>  <URL> (422)
http://selleckchem.com/products/stachydrine.html

$$$$
S3759 Norcantharidin.cdx
csChFnd80/07142514352D

 12 14  0  0  0  0  0  0  0  0999 V2000
    0.2182    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    1.4028    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5609    1.7635    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5640    3.1635    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.2213    1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    2.8028    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915    1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7168    2.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4040    4.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3197    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
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  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  2  0  0  0  0
  8 12  2  0  0  0  0
M  END
>  <Mol_ID> (423)
1861

>  <Formula> (423)
C8H8O4

>  <MolWeight> (423)
168.14672

>  <Cat> (423)
S3759

>  <Name> (423)
Norcantharidin

>  <Synonyms> (423)
Endothall anhydride

>  <Target> (423)
c-Met,EGFR

>  <Form> (423)
free base

>  <CAS> (423)
29745-04-8

>  <URL> (423)
http://selleckchem.com/products/norcantharidin.html

$$$$
S3764 Isoferulic Acid.cdx
csChFnd80/07142514352D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8451    3.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    2.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    4.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    4.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2707    3.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106    3.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    4.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7407    3.4808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    5.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0824    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  2  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  8  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
M  END
>  <Mol_ID> (424)
1864

>  <Formula> (424)
C10H10O4

>  <MolWeight> (424)
194.184

>  <Cat> (424)
S3764

>  <Name> (424)
Isoferulic Acid

>  <Synonyms> (424)
Hesperetic acid, Hesperetate, Isoferulate

>  <Target> (424)
Adrenergic Receptor

>  <Form> (424)
free base

>  <CAS> (424)
537-73-5

>  <URL> (424)
http://selleckchem.com/products/isoferulic-acid.html

$$$$
S3777 Gentiopicroside.cdx
csChFnd80/07142514352D

 26 28  0  0  0  0  0  0  0  0999 V2000
    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  2  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    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  2  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    2.1000    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    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
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   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
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  1  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
    9.6995    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  2  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
   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    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  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  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  6  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 15 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
 17 20  1  6  0  0  0
 18 21  1  0  0  0  0
 18 22  1  1  0  0  0
 19 23  1  1  0  0  0
 19 21  1  0  0  0  0
 21 24  1  6  0  0  0
 22 25  1  0  0  0  0
 15 26  1  6  0  0  0
M  END
>  <Mol_ID> (425)
1865

>  <Formula> (425)
C16H20O9

>  <MolWeight> (425)
356.3246

>  <Cat> (425)
S3777

>  <Name> (425)
Gentiopicroside

>  <Synonyms> (425)
Gentiopicrin

>  <Target> (425)
P450 (e.g. CYP17)

>  <Form> (425)
free base

>  <CAS> (425)
20831-76-9

>  <URL> (425)
http://selleckchem.com/products/gentiopicroside.html

$$$$
S3784 Obacunone.cdx
csChFnd80/07142514352D

 35 40  0  0  0  0  0  0  0  0999 V2000
    8.1413    4.1628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    3.4726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3566    3.4726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1413    5.5723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1413    2.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    4.1870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5716    4.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3566    6.2674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    6.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1413    6.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    3.4920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7113    5.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5716    5.5481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8305    3.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3566    7.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    2.0824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4073    4.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2727    8.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5085    8.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4073    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415    4.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7073    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  1  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  5  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  6  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  6  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  2 31  1  1  0  0  0
 12 32  1  1  0  0  0
 19 33  1  6  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
>  <Mol_ID> (426)
1868

>  <Formula> (426)
C26H30O7

>  <MolWeight> (426)
454.5122

>  <Cat> (426)
S3784

>  <Name> (426)
Obacunone (AI3-37934)

>  <Synonyms> (426)
CCRIS 8657

>  <Target> (426)
Aromatase,Nrf2

>  <Form> (426)
free base

>  <CAS> (426)
751-03-1

>  <URL> (426)
http://selleckchem.com/products/obacunone.html

$$$$
S3786 Glabridin.cdx
csChFnd80/07142514352D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.8248    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    4.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    0.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4896    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4896    4.8474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6995    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1241    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144    3.4476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144    7.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1241    6.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3392    7.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0395    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  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  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
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 17 20  1  0  0  0  0
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 20 21  2  0  0  0  0
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 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (427)
1869

>  <Formula> (427)
C20H20O4

>  <MolWeight> (427)
324.3704

>  <Cat> (427)
S3786

>  <Name> (427)
Glabridin

>  <Synonyms> (427)
Q-100692, KB-289522, LS-176045

>  <Target> (427)
GABA Receptor,PPAR

>  <Form> (427)
free base

>  <CAS> (427)
59870-68-7

>  <URL> (427)
http://selleckchem.com/products/glabridin.html

$$$$
S3787 Picroside I.cdx
csChFnd80/07142514352D

 38 42  0  0  0  0  0  0  0  0999 V2000
   15.8873    5.8563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7069    6.9896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5571    6.2863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2798    5.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5998    4.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8844    8.1151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5571    7.6825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3438    5.5857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3143    9.4475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    8.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1261    6.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1282    3.4866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.7052    9.0748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6426    3.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3406    2.7866    0.0000 H   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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  2  4  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 25  1  6  0  0  0
  6  9  1  6  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  6  0  0  0
  8 11  1  6  0  0  0
  8 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 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
 16 19  1  6  0  0  0
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 18 20  1  0  0  0  0
 20 23  1  6  0  0  0
 21 24  1  0  0  0  0
  5 27  1  0  0  0  0
 14 28  1  6  0  0  0
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 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
M  END
>  <Mol_ID> (428)
1870

>  <Formula> (428)
C24H28O11

>  <MolWeight> (428)
492.47252

>  <Cat> (428)
S3787

>  <Name> (428)
Picroside I

>  <Synonyms> (428)
6'-Cinnamoylcatalpol

>  <Target> (428)
Anti-infection

>  <Form> (428)
free base

>  <CAS> (428)
27409-30-9

>  <URL> (428)
http://selleckchem.com/products/picroside-i.html

$$$$
S3911 Veratramine.cdx
csChFnd80/07142514352D

 33 37  0  0  0  0  0  0  0  0999 V2000
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    3.6410    3.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4770    4.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 27  1  1  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
M  END
>  <Mol_ID> (429)
1872

>  <Formula> (429)
C27H39NO2

>  <MolWeight> (429)
409.60406

>  <Cat> (429)
S3911

>  <Name> (429)
Veratramine

>  <Synonyms> (429)
NSC 17821, NSC 23880

>  <Target> (429)
Sodium Channel

>  <Form> (429)
free base

>  <CAS> (429)
60-70-8

>  <URL> (429)
http://selleckchem.com/products/veratramine.html

$$$$
S3912 Cephalotaxine.cdx
csChFnd80/07142514352D

 24 28  0  0  0  0  0  0  0  0999 V2000
    7.0305    4.0380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6695    3.7546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6489    5.2959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7493    2.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5855    4.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5441    2.3468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0518    6.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8237    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975    6.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3725    3.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3327    1.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7047    6.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1266    0.4205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919    6.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1613    4.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4606    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616    6.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235    4.2192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379    6.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3850    3.2008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2754    3.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0362    5.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2461    3.3362    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  1  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  1  1  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
  2 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23  3  1  0  0  0  0
  1 24  1  0  0  0  0
 24 22  1  0  0  0  0
M  END
>  <Mol_ID> (430)
1873

>  <Formula> (430)
C18H21NO4

>  <MolWeight> (430)
315.36364

>  <Cat> (430)
S3912

>  <Name> (430)
Cephalotaxine

>  <Synonyms> (430)
N/A

>  <Target> (430)
Others

>  <Form> (430)
free base

>  <CAS> (430)
24316-19-6

>  <URL> (430)
http://selleckchem.com/products/cephalotaxine.html

$$$$
S3918 4',7-Dimethoxy-5-Hydroxyflavone.cdx
csChFnd80/07142514352D

 22 24  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
    6.0622    1.4000    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    4.2000    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
    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
    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    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
    8.4870    4.2000    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
    8.4870    5.6000    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
    0.0000    3.5000    0.0000 C   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
   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
   13.3368    5.6000    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  2  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  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 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> (431)
1874

>  <Formula> (431)
C17H14O5

>  <MolWeight> (431)
298.29006

>  <Cat> (431)
S3918

>  <Name> (431)
4',7-Dimethoxy-5-Hydroxyflavone

>  <Synonyms> (431)
apigenin dimethylether; apigenin 7,4'-dimethyl ether; genkwanin 4'-methyl ether; 4',7-dimethylapigenin

>  <Target> (431)
Carbohydrate Metabolism

>  <Form> (431)
free base

>  <CAS> (431)
5128-44-9

>  <URL> (431)
http://selleckchem.com/products/4-7-dimethoxy-5-hydroxyflavone.html

$$$$
S3929 Liquiritigenin.cdx
csChFnd80/07142514352D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    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    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0998    0.0000 C   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
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    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
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    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
  1  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
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  3 11  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 17  1  0  0  0  0
 12 17  2  0  0  0  0
 15 18  1  0  0  0  0
  1 12  1  1  0  0  0
  8 19  1  0  0  0  0
M  END
>  <Mol_ID> (432)
1875

>  <Formula> (432)
C15H12O4

>  <MolWeight> (432)
256.25338

>  <Cat> (432)
S3929

>  <Name> (432)
Liquiritigenin

>  <Synonyms> (432)
4',7-Dihydroxyflavanone

>  <Target> (432)
Estrogen/progestogen Receptor

>  <Form> (432)
free base

>  <CAS> (432)
578-86-9

>  <URL> (432)
http://selleckchem.com/products/liquiritigenin.html

$$$$
S3757 2'-Deoxyinosine.cdx
csChFnd80/07142514352D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.7417    5.2069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196    5.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650    3.8724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5849    6.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    7.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    4.9600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473    2.7537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4872    3.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670    7.4714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    7.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623    1.6064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4829    2.0314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0163    7.0866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    9.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7178    0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6115    1.2030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  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  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  1  0  0  0
 12 13  1  0  0  0  0
 13 17  1  6  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (433)
1880

>  <Formula> (433)
C10H12N4O4

>  <MolWeight> (433)
252.22668

>  <Cat> (433)
S3757

>  <Name> (433)
2'-Deoxyinosine

>  <Synonyms> (433)
Guanine deoxyriboside, Deoxyinosine

>  <Target> (433)
Others

>  <Form> (433)
free base

>  <CAS> (433)
890-38-0

>  <URL> (433)
http://selleckchem.com/products/2-deoxyinosine.html

$$$$
S3846 Eupatilin.cdx
csChFnd80/07142514352D

 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
   13.3139    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0977    2.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0384    6.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    2.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    4.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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> (434)
1883

>  <Formula> (434)
C18H16O7

>  <MolWeight> (434)
344.31544

>  <Cat> (434)
S3846

>  <Name> (434)
Eupatilin

>  <Synonyms> (434)
NSC 122413

>  <Target> (434)
PPAR

>  <Form> (434)
free base

>  <CAS> (434)
22368-21-4

>  <URL> (434)
http://selleckchem.com/products/eupatilin.html

$$$$
S3848 Hydroxytyrosol Acetate.cdx
csChFnd80/07142514352D

 14 14  0  0  0  0  0  0  0  0999 V2000
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.7999    0.0000 O   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
    4.8496    2.7999    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
    2.4249    2.7999    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
    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
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    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
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  2  3  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  8  2  0  0  0  0
 12  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <Mol_ID> (435)
1884

>  <Formula> (435)
C10H12O4

>  <MolWeight> (435)
196.19988

>  <Cat> (435)
S3848

>  <Name> (435)
Hydroxytyrosol Acetate

>  <Synonyms> (435)
HTy-Ac

>  <Target> (435)
Others

>  <Form> (435)
free base

>  <CAS> (435)
69039-02-7

>  <URL> (435)
http://selleckchem.com/products/hydroxytyrosol-acetate.html

$$$$
S4766 Gibberellic acid.cdx
csChFnd80/07142514352D

 27 31  0  0  0  0  0  0  0  0999 V2000
    4.0513    4.4188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4356    4.5089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7071    3.0620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3133    5.5568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542    5.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478    3.2067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3077    5.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    2.3267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3503    2.6905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7139    4.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971    5.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3479    3.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9137    1.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6921    5.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2010    0.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    3.6720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0100    4.6769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2159    4.1022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4036    2.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5502    0.5709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5729    4.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6003    1.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4960    1.6386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    1.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0733    5.8612    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
  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
  3  9  1  0  0  0  0
  3 25  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  1  0  0  0
  6  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  1  0  0  0
  9 16  1  0  0  0  0
  9 10  1  6  0  0  0
  9 26  1  0  0  0  0
 10 17  2  0  0  0  0
 11 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  1  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  1  0  0  0
 18 23  1  6  0  0  0
 18 19  1  1  0  0  0
 19 24  2  0  0  0  0
  2 27  1  1  0  0  0
M  CFW  22 BOND_GSTEREO 5
M  END
>  <Mol_ID> (436)
1885

>  <Formula> (436)
C19H22O6

>  <MolWeight> (436)
346.37438

>  <Cat> (436)
S4766

>  <Name> (436)
Gibberellic acid

>  <Synonyms> (436)
Gibberellin, Gibberellin A3, GA3

>  <Target> (436)
Others

>  <Form> (436)
free base

>  <CAS> (436)
77-06-5

>  <URL> (436)
http://selleckchem.com/products/gibberellic-acid.html

$$$$
S3947 Hydroumbellic acid.cdx
csChFnd80/07142514352D

 13 13  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    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
    4.8497    2.8000    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
    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
    1.2124    0.7000    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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   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
  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
  7  9  2  0  0  0  0
  8 10  1  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
M  END
>  <Mol_ID> (437)
1886

>  <Formula> (437)
C9H10O4

>  <MolWeight> (437)
182.1733

>  <Cat> (437)
S3947

>  <Name> (437)
Hydroumbellic acid

>  <Synonyms> (437)
2,4-Dihydroxyhydrocinnamic acid

>  <Target> (437)
Others

>  <Form> (437)
free base

>  <CAS> (437)
5631-68-5

>  <URL> (437)
http://selleckchem.com/products/hydroumbellic-acid.html

$$$$
S3812 Monocrotaline.cdx
csChFnd80/07142514352D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.8705    1.8541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5374    2.2873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.4543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038    2.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166    1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290    3.5873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374    0.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0246    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8122    3.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040    4.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248    4.6873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956    5.9788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2831    4.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6413    5.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707    7.0705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8081    7.0747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0330    6.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623    8.4787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998    7.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372    7.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7830    8.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8789    3.2707    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 24  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  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  7  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  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
 13 17  1  6  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  1  0  0  0
 16 21  1  6  0  0  0
 16 18  1  0  0  0  0
 18 22  1  6  0  0  0
 18 23  1  1  0  0  0
M  END
>  <Mol_ID> (438)
1890

>  <Formula> (438)
C16H23NO6

>  <MolWeight> (438)
325.35692

>  <Cat> (438)
S3812

>  <Name> (438)
Monocrotaline

>  <Synonyms> (438)
Crotaline

>  <Target> (438)
Others

>  <Form> (438)
free base

>  <CAS> (438)
315-22-0

>  <URL> (438)
http://selleckchem.com/products/monocrotaline.html

$$$$
S3886 Quinic acid.cdx
csChFnd80/07142514352D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6494    3.4914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1374    4.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0264    3.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178    5.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450    5.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2271    3.5126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4175    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146    4.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  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  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  1  0  0  0
  9 12  1  6  0  0  0
  9 10  1  0  0  0  0
 10 13  1  6  0  0  0
M  END
>  <Mol_ID> (439)
1892

>  <Formula> (439)
C7H12O6

>  <MolWeight> (439)
192.16658

>  <Cat> (439)
S3886

>  <Name> (439)
Quinic acid

>  <Synonyms> (439)
Chinic acid, Kinic acid

>  <Target> (439)
NF-¦ÊB

>  <Form> (439)
free base

>  <CAS> (439)
77-95-2

>  <URL> (439)
http://selleckchem.com/products/quinic-acid.html

$$$$
S3888 3,4`,5-Trimethoxy-trans-stilbene.cdx
csChFnd80/07142514352D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8487    4.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    4.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    2.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    4.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    4.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740    4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    4.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    0.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    4.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    6.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6955    4.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7074    7.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9027    4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9195    6.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    7.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3323    6.3086    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
  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
 14 16  2  0  0  0  0
 15 17  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
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (440)
1894

>  <Formula> (440)
C17H18O3

>  <MolWeight> (440)
270.32302

>  <Cat> (440)
S3888

>  <Name> (440)
3,4',5-Trimethoxy-trans-stilbene

>  <Synonyms> (440)
MR-3

>  <Target> (440)
p38 MAPK

>  <Form> (440)
free base

>  <CAS> (440)
22255-22-7

>  <URL> (440)
http://selleckchem.com/products/3-4-5-trimethoxy-trans-stilbene.html

$$$$
S3873 Methyl 4-hydroxycinnamate.cdx
csChFnd80/07142514352D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6332    2.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6352    0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    2.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8460    2.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    0.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    2.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    2.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    2.8355    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
    8.4851    2.1357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    4.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6976    2.8357    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
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  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
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (441)
1897

>  <Formula> (441)
C10H10O3

>  <MolWeight> (441)
178.1846

>  <Cat> (441)
S3873

>  <Name> (441)
Methyl 4-hydroxycinnamate

>  <Synonyms> (441)
OMpCA

>  <Target> (441)
Others

>  <Form> (441)
free base

>  <CAS> (441)
19367-38-5

>  <URL> (441)
http://selleckchem.com/products/methyl-4-hydroxycinnamate.html

$$$$
S3874 Curcumenol.cdx
csChFnd80/07142514352D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.7647    2.9642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7647    4.3230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4640    4.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    2.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0963    2.5261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6968    5.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    4.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183    3.6623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3070    2.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9212    3.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5412    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311    4.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151    6.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389    3.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171    1.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7647    5.5655    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  6  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
  2 18  1  1  0  0  0
  8  3  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (442)
1898

>  <Formula> (442)
C15H22O2

>  <MolWeight> (442)
234.33398

>  <Cat> (442)
S3874

>  <Name> (442)
Curcumenol

>  <Synonyms> (442)
N/A

>  <Target> (442)
NF-¦ÊB,P450 (e.g. CYP17)

>  <Form> (442)
free base

>  <CAS> (442)
19431-84-6

>  <URL> (442)
http://selleckchem.com/products/curcumenol.html

$$$$
S3875 Alpinetin.cdx
csChFnd80/07142514352D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6848    2.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014    2.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    2.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    4.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    4.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1205    2.7652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    6.2657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    6.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3329    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    6.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3218    0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5127    2.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5127    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686    0.6732    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  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
 10 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
M  END
>  <Mol_ID> (443)
1899

>  <Formula> (443)
C16H14O4

>  <MolWeight> (443)
270.27996

>  <Cat> (443)
S3875

>  <Name> (443)
Alpinetin

>  <Synonyms> (443)
N/A

>  <Target> (443)
PPAR

>  <Form> (443)
free base

>  <CAS> (443)
36052-37-6

>  <URL> (443)
http://selleckchem.com/products/alpinetin.html

$$$$
S3877 Lysionotin.cdx
csChFnd80/07142514352D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    4.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    2.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    4.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    6.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    2.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4862    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4852    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6976    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9100    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9109    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    0.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    4.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1225    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    0.6998    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 10  2  0  0  0  0
  9  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 14  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
 10  7  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 14 15  2  0  0  0  0
 19 14  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
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (444)
1900

>  <Formula> (444)
C18H16O7

>  <MolWeight> (444)
344.31544

>  <Cat> (444)
S3877

>  <Name> (444)
Lysionotin

>  <Synonyms> (444)
N/A

>  <Target> (444)
Immunology & Inflammation related

>  <Form> (444)
free base

>  <CAS> (444)
152743-19-6

>  <URL> (444)
http://selleckchem.com/products/lysionotin.html

$$$$
S3878 Bavachinin.cdx
csChFnd80/07142514352D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2761    2.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2761    4.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4953    2.0979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613    4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    4.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    2.7984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8531    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    4.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    6.2764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    2.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    4.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1308    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    2.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3432    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3432    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    6.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5556    0.0000    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  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  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
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (445)
1901

>  <Formula> (445)
C21H22O4

>  <MolWeight> (445)
338.39698

>  <Cat> (445)
S3878

>  <Name> (445)
Bavachinin

>  <Synonyms> (445)
7-O-Methylbavachin

>  <Target> (445)
PPAR

>  <Form> (445)
free base

>  <CAS> (445)
19879-30-2

>  <URL> (445)
http://selleckchem.com/products/bavachinin.html

$$$$
S3884 Jatrorrhizine.cdx
csChFnd80/07142514352D

 25 28  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  3  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
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    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
    8.4871    2.1000    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
    9.6995    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
    9.6995    7.0000    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    4.9000    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
    9.6995    8.4000    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
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    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
    3.6373    0.7000    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
    2.4249    0.0000    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
  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
  5 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
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (446)
1904

>  <Formula> (446)
C20H20NO4+

>  <MolWeight> (446)
338.3771

>  <Cat> (446)
S3884

>  <Name> (446)
Jatrorrhizine

>  <Synonyms> (446)
Neprotin, Yatrorizine

>  <Target> (446)
AChR

>  <Form> (446)
free base

>  <CAS> (446)
3621-38-3

>  <URL> (446)
http://selleckchem.com/products/jatrorrhizine.html

$$$$
S3800 Lycorine hydrochloride.cdx
csChFnd80/07142514352D

 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
    6.9973    0.7019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5771    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    4.8987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5624    4.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2126    1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    4.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    2.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    0.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    3.5060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    3.5133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8720    2.5745    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  0  0  0  0
  1 22  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  6  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  6  0  0  0
  5 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 15  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  1  0  0  0
  9 14  1  0  0  0  0
 12 13  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (447)
1905

>  <Formula> (447)
C16H18ClNO4

>  <MolWeight> (447)
323.77142

>  <Cat> (447)
S3800

>  <Name> (447)
Lycorine hydrochloride

>  <Synonyms> (447)
Galanthidine hydrochloride, Amarylline hydrochloride, Narcissine hydrochloride, Licorine hydrochloride

>  <Target> (447)
ADC Cytotoxin,HCV Protease

>  <Form> (447)
hydrochloride

>  <CAS> (447)
2188-68-3

>  <URL> (447)
http://selleckchem.com/products/lycorine-hydrochloride.html

$$$$
S3803 Angelic acid.cdx
csChFnd80/07142514352D

  7  6  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
    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 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
    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  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  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> (448)
1907

>  <Formula> (448)
C5H8O2

>  <MolWeight> (448)
100.11582

>  <Cat> (448)
S3803

>  <Name> (448)
Angelic acid

>  <Synonyms> (448)
(Z)-2-Methylbut-2-enoic acid

>  <Target> (448)
Others

>  <Form> (448)
free base

>  <CAS> (448)
565-63-9

>  <URL> (448)
http://selleckchem.com/products/angelic-acid.html

$$$$
S3778 Patchouli alcohol.cdx
csChFnd80/07142514352D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.8974    2.2469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7063    4.1351    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2171    1.6063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2324    1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2400    3.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368    4.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460    4.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011    0.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437    2.5051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8667    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647    1.3982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3043    3.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4005    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101    4.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0822    2.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648    1.2439    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
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  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
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  1  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  1  0  0  0
  1 17  1  6  0  0  0
  3 18  1  6  0  0  0
M  END
>  <Mol_ID> (449)
1917

>  <Formula> (449)
C15H26O

>  <MolWeight> (449)
222.36634

>  <Cat> (449)
S3778

>  <Name> (449)
Patchouli alcohol

>  <Synonyms> (449)
(-)-Patchouli Alcohol, Patchoulol, Patchouli camphor

>  <Target> (449)
Fungal

>  <Form> (449)
free base

>  <CAS> (449)
5986-55-0

>  <URL> (449)
http://selleckchem.com/products/patchouli-alcohol.html

$$$$
S3789 Tiglic acid.cdx
csChFnd80/07142514352D

  7  6  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
    1.2124    2.1000    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
    1.2124    0.7000    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
    2.4249    4.2000    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (450)
1919

>  <Formula> (450)
C5H8O2

>  <MolWeight> (450)
100.11582

>  <Cat> (450)
S3789

>  <Name> (450)
Tiglic acid

>  <Synonyms> (450)
Cevadic acid, Sabadillic acid, Tiglinic acid

>  <Target> (450)
Others

>  <Form> (450)
free base

>  <CAS> (450)
80-59-1

>  <URL> (450)
http://selleckchem.com/products/tiglic-acid.html

$$$$
S3790 Methyl gallate.cdx
csChFnd80/07142514352D

 13 13  0  0  0  0  0  0  0  0999 V2000
    5.6000    2.4249    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    1.2124    0.0000 C   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
    1.4000    0.0000    0.0000 O   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
    0.0000    2.4249    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
    1.4000    4.8497    0.0000 O   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
    6.3000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 O   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
  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
  4  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
  8 10  1  0  0  0  0
  2 10  2  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (451)
1920

>  <Formula> (451)
C8H8O5

>  <MolWeight> (451)
184.14612

>  <Cat> (451)
S3790

>  <Name> (451)
Methyl gallate

>  <Synonyms> (451)
Methylgallate, Gallic acid methyl ester, Gallicin

>  <Target> (451)
Immunology & Inflammation related

>  <Form> (451)
free base

>  <CAS> (451)
99-24-1

>  <URL> (451)
http://selleckchem.com/products/methyl-gallate.html

$$$$
S3795 Phloretic acid.cdx
csChFnd80/07142514352D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6482    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    0.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8607    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2688    2.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094    2.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2688    4.1447    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
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  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
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (452)
1923

>  <Formula> (452)
C9H10O3

>  <MolWeight> (452)
166.1739

>  <Cat> (452)
S3795

>  <Name> (452)
Phloretic acid

>  <Synonyms> (452)
Desaminotyrosine, Hydro-p-coumaric acid, Phloretate, 3-(4-Hydroxyphenyl)propanoic acid

>  <Target> (452)
Others

>  <Form> (452)
free base

>  <CAS> (452)
501-97-3

>  <URL> (452)
http://selleckchem.com/products/phloretic-acid.html

$$$$
S3797 Helicide.cdx
csChFnd80/07142514352D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  2  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
    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  1  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
    2.4249    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  1  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    3.5000    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
    1.2124    3.5000    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
    0.0000    1.4000    0.0000 O   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    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   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    4.2000    0.0000 C   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
   10.9119    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  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  1  6  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  6  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  6  0  0  0
 12 17  1  0  0  0  0
 14 18  2  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
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (453)
1925

>  <Formula> (453)
C13H16O7

>  <MolWeight> (453)
284.26194

>  <Cat> (453)
S3797

>  <Name> (453)
Helicide

>  <Synonyms> (453)
4-formylphenyl-O-¦Â-d-allopyranoside

>  <Target> (453)
Others

>  <Form> (453)
free base

>  <CAS> (453)
80154-34-3

>  <URL> (453)
http://selleckchem.com/products/helicide.html

$$$$
S3799 Gentisic acid.cdx
csChFnd80/07142514352D

 11 11  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    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
    4.8497    2.8000    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
    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 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
    1.2124    0.7000    0.0000 C   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
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (454)
1926

>  <Formula> (454)
C7H6O4

>  <MolWeight> (454)
154.12014

>  <Cat> (454)
S3799

>  <Name> (454)
Gentisic acid

>  <Synonyms> (454)
DHB, 2,5-dihydroxybenzoic acid, 5-Hydroxysalicylic acid, Gentianic acid, Carboxyhydroquinone, Hydroquinonecarboxylic acid

>  <Target> (454)
Immunology & Inflammation related

>  <Form> (454)
free base

>  <CAS> (454)
490-79-9

>  <URL> (454)
http://selleckchem.com/products/gentisic-acid.html

$$$$

csChFnd80/07142514352D

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>  <Mol_ID> (455)
1927

>  <Formula> (455)
C20H30O5

>  <MolWeight> (455)
350.4492

>  <Cat> (455)
S3920

>  <Name> (455)
7¦Â-Hydroxylathyrol

>  <Synonyms> (455)
7beta-Hydroxylathyrol, 7-Hydroxylathyrol

>  <Target> (455)
Others

>  <Form> (455)
free base

>  <CAS> (455)
34208-98-5

>  <URL> (455)
http://selleckchem.com/products/7-beta-hydroxylathyrol.html

$$$$
S4802 6-Methylcoumarin.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (456)
1937

>  <Formula> (456)
C10H8O2

>  <MolWeight> (456)
160.16932

>  <Cat> (456)
S4802

>  <Name> (456)
6-Methylcoumarin

>  <Synonyms> (456)
Toncarine

>  <Target> (456)
Others

>  <Form> (456)
free base

>  <CAS> (456)
92-48-8

>  <URL> (456)
http://selleckchem.com/products/6-methylcoumarin.html

$$$$
KY02111.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (457)
1938

>  <Formula> (457)
C18H17ClN2O3S

>  <MolWeight> (457)
376.85718

>  <Cat> (457)
S7096

>  <Name> (457)
KY02111

>  <Synonyms> (457)
N/A

>  <Target> (457)
Wnt/beta-catenin

>  <Form> (457)
free base

>  <CAS> (457)
1118807-13-8

>  <URL> (457)
http://selleckchem.com/products/ky02111.html

$$$$
PP2.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (458)
1940

>  <Formula> (458)
C15H16ClN5

>  <MolWeight> (458)
301.77404

>  <Cat> (458)
S7008

>  <Name> (458)
PP2

>  <Synonyms> (458)
AG 1879,AGL 1879

>  <Target> (458)
Src

>  <Form> (458)
free base

>  <CAS> (458)
172889-27-9

>  <URL> (458)
http://selleckchem.com/products/pp2.html

$$$$
PD168393.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (459)
1941

>  <Formula> (459)
C17H13BrN4O

>  <MolWeight> (459)
369.21532

>  <Cat> (459)
S7039

>  <Name> (459)
PD168393

>  <Synonyms> (459)
N/A

>  <Target> (459)
EGFR

>  <Form> (459)
free base

>  <CAS> (459)
194423-15-9

>  <URL> (459)
http://selleckchem.com/products/pd168393.html

$$$$
10058-F4.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (460)
1942

>  <Formula> (460)
C12H11NOS2

>  <MolWeight> (460)
249.35184

>  <Cat> (460)
S7153

>  <Name> (460)
10058-F4

>  <Synonyms> (460)
N/A

>  <Target> (460)
Apoptosis related,Autophagy,Myc

>  <Form> (460)
free base

>  <CAS> (460)
403811-55-2

>  <URL> (460)
http://selleckchem.com/products/10058-f4.html

$$$$
Batimastat (BB-94).cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (461)
1943

>  <Formula> (461)
C23H31N3O4S2

>  <MolWeight> (461)
477.63994

>  <Cat> (461)
S7155

>  <Name> (461)
Batimastat (BB-94)

>  <Synonyms> (461)
N/A

>  <Target> (461)
MMP

>  <Form> (461)
free base

>  <CAS> (461)
130370-60-4

>  <URL> (461)
http://selleckchem.com/products/bb-94.html

$$$$
GM6001 (galardin, ilomastat).cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (462)
1944

>  <Formula> (462)
C20H28N4O4

>  <MolWeight> (462)
388.46072

>  <Cat> (462)
S7157

>  <Name> (462)
Ilomastat

>  <Synonyms> (462)
GM6001, Galardin

>  <Target> (462)
MMP

>  <Form> (462)
free base

>  <CAS> (462)
142880-36-2

>  <URL> (462)
http://selleckchem.com/products/gm6001.html

$$$$
PP1.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (463)
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>  <Formula> (463)
C16H19N5

>  <MolWeight> (463)
281.35556

>  <Cat> (463)
S7060

>  <Name> (463)
PP1

>  <Synonyms> (463)
AGL 1872, EI 275

>  <Target> (463)
Src

>  <Form> (463)
free base

>  <CAS> (463)
172889-26-8

>  <URL> (463)
http://selleckchem.com/products/pp1.html

$$$$
TCID.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (464)
1951

>  <Formula> (464)
C9H2Cl4O2

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283.92298

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>  <Name> (464)
TCID

>  <Synonyms> (464)
N/A

>  <Target> (464)
DUB

>  <Form> (464)
free base

>  <CAS> (464)
30675-13-9

>  <URL> (464)
http://selleckchem.com/products/tcid.html

$$$$
NU6027.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (465)
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>  <Formula> (465)
C11H17N5O2

>  <MolWeight> (465)
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>  <Cat> (465)
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>  <Name> (465)
NU6027

>  <Synonyms> (465)
N/A

>  <Target> (465)
CDK

>  <Form> (465)
free base

>  <CAS> (465)
220036-08-8

>  <URL> (465)
http://selleckchem.com/products/nu6027.html

$$$$
IU1.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (466)
1953

>  <Formula> (466)
C18H21FN2O

>  <MolWeight> (466)
300.3705432

>  <Cat> (466)
S7134

>  <Name> (466)
IU1

>  <Synonyms> (466)
N/A

>  <Target> (466)
Autophagy,DUB

>  <Form> (466)
free base

>  <CAS> (466)
314245-33-5

>  <URL> (466)
http://selleckchem.com/products/iu1.html

$$$$
SANT-1.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (467)
1954

>  <Formula> (467)
C23H27N5

>  <MolWeight> (467)
373.49398

>  <Cat> (467)
S7092

>  <Name> (467)
SANT-1

>  <Synonyms> (467)
N/A

>  <Target> (467)
Hedgehog/Smoothened

>  <Form> (467)
free base

>  <CAS> (467)
304909-07-7

>  <URL> (467)
http://selleckchem.com/products/sant-1.html

$$$$
LDN-57444.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (468)
1957

>  <Formula> (468)
C17H11Cl3N2O3

>  <MolWeight> (468)
397.63984

>  <Cat> (468)
S7135

>  <Name> (468)
LDN-57444

>  <Synonyms> (468)
N/A

>  <Target> (468)
DUB

>  <Form> (468)
free base

>  <CAS> (468)
668467-91-2

>  <URL> (468)
http://selleckchem.com/products/ldn-57444.html

$$$$
RKI-1447.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (469)
1958

>  <Formula> (469)
C16H14N4O2S

>  <MolWeight> (469)
326.37296

>  <Cat> (469)
S7195

>  <Name> (469)
RKI-1447

>  <Synonyms> (469)
N/A

>  <Target> (469)
ROCK

>  <Form> (469)
free base

>  <CAS> (469)
1342278-01-6

>  <URL> (469)
http://selleckchem.com/products/rki-1447.html

$$$$
AGI5198.cdx
csChFnd80/07142514352D

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 25 20  1  0  0  0  0
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 19 27  1  0  0  0  0
 19 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 29  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (470)
1959

>  <Formula> (470)
C27H31FN4O2

>  <MolWeight> (470)
462.5590432

>  <Cat> (470)
S7185

>  <Name> (470)
AGI-5198

>  <Synonyms> (470)
IDH-C35

>  <Target> (470)
Dehydrogenase

>  <Form> (470)
free base

>  <CAS> (470)
1355326-35-0

>  <URL> (470)
http://selleckchem.com/products/agi-5198.html

$$$$
untitled.cdx
csChFnd80/07142514352D

 32 36  0  0  0  0  0  0  0  0999 V2000
    4.4834    8.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923    7.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2327    6.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5642    6.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8553    8.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8149    9.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710    9.4904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    8.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.2746    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
    0.7000    6.0622    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
    0.7000    3.6373    0.0000 N   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
    2.8000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2746    0.0000 Cl  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
    4.9000    1.2124    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    2.4249    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 C   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
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 N   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
   10.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    2.4249    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  2  0  0  0  0
  9  2  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
 14 16  1  0  0  0  0
 11 17  1  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
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 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 26  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (471)
1960

>  <Formula> (471)
C24H25ClN6O

>  <MolWeight> (471)
448.9479

>  <Cat> (471)
S7106

>  <Name> (471)
AZD3463

>  <Synonyms> (471)
N/A

>  <Target> (471)
ALK,Apoptosis related,Autophagy,IGF-1R

>  <Form> (471)
free base

>  <CAS> (471)
1356962-20-3

>  <URL> (471)
http://selleckchem.com/products/azd3463.html

$$$$
P005091(P5091) .cdx
csChFnd80/07142514352D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4032    4.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    2.5005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    4.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    2.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1658    6.0926    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.5352    6.3837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759    7.0825    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9527    3.6331    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9503    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0503    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7503    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0503    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7479    3.6331    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.1454    1.2124    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  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
 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
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (472)
1961

>  <Formula> (472)
C12H7Cl2NO3S2

>  <MolWeight> (472)
348.22488

>  <Cat> (472)
S7132

>  <Name> (472)
P5091 (P005091)

>  <Synonyms> (472)
N/A

>  <Target> (472)
DUB

>  <Form> (472)
free base

>  <CAS> (472)
882257-11-6

>  <URL> (472)
http://selleckchem.com/products/p5091-p005091.html

$$$$
S4806 Potassium 1-Naphthaleneacetate.cdx
csChFnd80/07142514352D

 15 15  0  0  0  0  0  0  0  0999 V2000
    5.5248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7372    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1652    0.0000 K   0  3  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
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (473)
1962

>  <Formula> (473)
C12H9KO2

>  <MolWeight> (473)
224.29696

>  <Cat> (473)
S4806

>  <Name> (473)
Potassium 1-Naphthaleneacetate

>  <Synonyms> (473)
KANU, Potassium alpha-naphthylacetate, ¦Á-Naphthaleneacetic Acid Potassium Salt, 1-NAA Potassium Salt

>  <Target> (473)
Fungal

>  <Form> (473)
potassium salt

>  <CAS> (473)
15165-79-4

>  <URL> (473)
http://selleckchem.com/products/potassium-1-naphthaleneacetate.html

$$$$
S3908 4'-Demethylpodophyllotoxin.cdx
csChFnd80/07142514352D

 31 35  0  0  0  0  0  0  0  0999 V2000
    5.8013    5.6099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5874    6.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0338    6.3236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7754    4.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5874    7.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3519    5.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0338    7.7066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3627    5.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622    3.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8013    8.4107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3519    8.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362    6.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3627    8.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1453    7.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8139    4.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622    2.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8013    9.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362    7.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876    5.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7470    1.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3209    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1736    1.3919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876    8.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7470    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414    2.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4165    2.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1923    4.9348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1788    9.0969    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  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
  3 30  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  2  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
  7 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  6  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  6  0  0  0
 12 20  2  0  0  0  0
 13 21  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 22  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (474)
1967

>  <Formula> (474)
C21H20O8

>  <MolWeight> (474)
400.3787

>  <Cat> (474)
S3908

>  <Name> (474)
4'-Demethylpodophyllotoxin

>  <Synonyms> (474)
N/A

>  <Target> (474)
Others

>  <Form> (474)
free base

>  <CAS> (474)
40505-27-9

>  <URL> (474)
http://selleckchem.com/products/4-demethylpodophyllotoxin.html

$$$$
S3910 4',7-Dimethoxyisoflavone.cdx
csChFnd80/07142514352D

 21 23  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
    6.0622    2.1000    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  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
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    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
    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
    8.4871    2.1000    0.0000 C   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
    9.6995    2.8000    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
    0.0000    4.2000    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    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
   12.1244    0.0000    0.0000 O   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
  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
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (475)
1969

>  <Formula> (475)
C17H14O4

>  <MolWeight> (475)
282.29066

>  <Cat> (475)
S3910

>  <Name> (475)
4',7-Dimethoxyisoflavone

>  <Synonyms> (475)
N/A

>  <Target> (475)
Fungal

>  <Form> (475)
free base

>  <CAS> (475)
1157-39-7

>  <URL> (475)
http://selleckchem.com/products/4-7-dimethoxyisoflavone.html

$$$$
4'-Demethylepipodophyllotoxin.cdx
csChFnd80/07142514352D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.1544    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    5.5927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0041    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0041    7.6927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    8.3927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3356    5.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1585    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3356    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    9.0927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1628    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667    4.5332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    8.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    5.8601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    9.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.8927    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  9  1  0  0  0  0
  9 14  1  6  0  0  0
  7 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
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 11 26  2  0  0  0  0
  1 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29  2  1  0  0  0  0
 10 30  1  1  0  0  0
  8 31  1  1  0  0  0
M  END
>  <Mol_ID> (476)
1973

>  <Formula> (476)
C21H20O8

>  <MolWeight> (476)
400.3787

>  <Cat> (476)
S2254

>  <Name> (476)
4-Demethylepipodophyllotoxin(NSC-122819,VM-26)

>  <Synonyms> (476)
DMEP

>  <Target> (476)
Microtubule Associated

>  <Form> (476)
free base

>  <CAS> (476)
6559-91-7

>  <URL> (476)
http://selleckchem.com/products/4-Demethylepipodophyllotoxin.html

$$$$
S3862 Gallic acid trimethyl ether.cdx
csChFnd80/07142514352D

 15 15  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
    4.8497    2.8000    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
    4.8497    4.2000    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
    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 O   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    4.9000    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
    0.0000    2.8000    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
    4.8497    7.0000    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
  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  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (477)
1974

>  <Formula> (477)
C10H12O5

>  <MolWeight> (477)
212.19928

>  <Cat> (477)
S3862

>  <Name> (477)
Gallic acid trimethyl ether

>  <Synonyms> (477)
Eudesmic acid, Tri-O-methylgallic acid, Benzoic acid, 3,4,5-Trimethoxybenzoic acid

>  <Target> (477)
Others

>  <Form> (477)
free base

>  <CAS> (477)
118-41-2

>  <URL> (477)
http://selleckchem.com/products/gallic-acid-trimethyl-ether.html

$$$$
S3863 Methyl EudesMate.cdx
csChFnd80/07142514352D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2254    2.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4449    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130    2.0912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4449    0.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    4.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130    0.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    4.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    4.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    4.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    6.3189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    4.9047    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
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
 10 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> (478)
1975

>  <Formula> (478)
C11H14O5

>  <MolWeight> (478)
226.22586

>  <Cat> (478)
S3863

>  <Name> (478)
Methyl EudesMate

>  <Synonyms> (478)
3,4,5-Trimethoxybenzoic acid methyl ester; Trimethylgallic acid methyl ester; Methyl tri-O-methylgallate; Methyl gallate trimethyl ether

>  <Target> (478)
Others

>  <Form> (478)
free base

>  <CAS> (478)
1916-07-0

>  <URL> (478)
http://selleckchem.com/products/methyl-eudesMate.html

$$$$
S3865 Taurochenodeoxycholic acid.cdx
csChFnd80/07142514352D

 39 42  0  0  0  0  0  0  0  0999 V2000
    7.0113    3.5343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7919    2.8366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0113    4.9188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4707    3.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829    3.5343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7919    1.4261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2358    5.5853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7919    5.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9389    6.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4707    4.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3429    2.8366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5829    4.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829    0.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2358    6.8098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3429    1.4261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1080    3.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635    4.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4482    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0234    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1080    0.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    2.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6607    6.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    1.4261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8731    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0855    6.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8731    8.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2980    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5104    6.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7228    7.5098    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.4228    6.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9353    8.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0228    8.7223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0784    2.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970    4.2575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5776    2.1080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3429    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5928    5.9489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0096    0.7255    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 34  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 35  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 36  1  6  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  6  0  0  0
 15 20  1  0  0  0  0
 15 37  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  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  6  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 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
 30 32  2  0  0  0  0
 30 33  2  0  0  0  0
  7 38  1  6  0  0  0
  6 39  1  6  0  0  0
M  END
>  <Mol_ID> (479)
1977

>  <Formula> (479)
C26H45NO6S

>  <MolWeight> (479)
499.7036

>  <Cat> (479)
S3865

>  <Name> (479)
Taurochenodeoxycholic acid

>  <Synonyms> (479)
Taurochenodeoxycholate, TCDCA, 12-Deoxycholyltaurine, Chenodeoxycholyltaurine, Chenyltaurine

>  <Target> (479)
Caspase,TNF-alpha

>  <Form> (479)
free base

>  <CAS> (479)
516-35-8

>  <URL> (479)
http://selleckchem.com/products/taurochenodeoxycholic-acid.html

$$$$
S3869 Methyl protocatechuate.cdx
csChFnd80/07142514352D

 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
    0.0000    0.0064    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
  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
  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> (480)
1980

>  <Formula> (480)
C8H8O4

>  <MolWeight> (480)
168.14672

>  <Cat> (480)
S3869

>  <Name> (480)
Methyl protocatechuate

>  <Synonyms> (480)
Methyl 3,4-dihydroxybenzoate; 3,4-Dihydroxybenzoic acid methyl ester; Protocatechuic Acid Methyl Ester

>  <Target> (480)
Others

>  <Form> (480)
free base

>  <CAS> (480)
2150-43-8

>  <URL> (480)
http://selleckchem.com/products/methyl-protocatechuate.html

$$$$
S3870 D-Pinitol.cdx
csChFnd80/07142514352D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4229    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.7977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6390    2.8002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4229    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    4.1982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    4.1974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8514    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    4.8988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0019    4.8982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    4.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    6.2988    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
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  7 12  1  6  0  0  0
  7 10  1  0  0  0  0
 10 13  1  1  0  0  0
M  END
>  <Mol_ID> (481)
1981

>  <Formula> (481)
C7H14O6

>  <MolWeight> (481)
194.18246

>  <Cat> (481)
S3870

>  <Name> (481)
D-Pinitol

>  <Synonyms> (481)
Methylinositol, Pinitol, 3-O-Methyl-D-chiro-inositol, D-(+)-Pinitol, Inzitol

>  <Target> (481)
Influenza Virus

>  <Form> (481)
free base

>  <CAS> (481)
10284-63-6

>  <URL> (481)
http://selleckchem.com/products/d-pinitol.html

$$$$
S3855 Ethyl ferulate.cdx
csChFnd80/07142514352D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.6314    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180    4.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    0.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498    4.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0957    0.0000 O   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
    8.4348    4.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498    6.3281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6792    4.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8571    4.2509    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  2  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
M  END
>  <Mol_ID> (482)
1986

>  <Formula> (482)
C12H14O4

>  <MolWeight> (482)
222.23716

>  <Cat> (482)
S3855

>  <Name> (482)
Ethyl ferulate

>  <Synonyms> (482)
Ferulic acid ethyl ester, Ethyl 4'-hydroxy-3'-methoxycinnamate, Ethyl 3-(4-hydroxy-3-methoxyphenyl)acrylate

>  <Target> (482)
Others

>  <Form> (482)
free base

>  <CAS> (482)
4046-02-0

>  <URL> (482)
http://selleckchem.com/products/ethyl-ferulate.html

$$$$
S3857 4-Hydroxybenzyl alcohol.cdx
csChFnd80/07142514352D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2185    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    5.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660    6.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    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  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  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (483)
1988

>  <Formula> (483)
C7H8O2

>  <MolWeight> (483)
124.13722

>  <Cat> (483)
S3857

>  <Name> (483)
4-Hydroxybenzyl alcohol

>  <Synonyms> (483)
P-Methylolphenol, 4-Methylolphenol

>  <Target> (483)
Apoptosis related

>  <Form> (483)
free base

>  <CAS> (483)
623-05-2

>  <URL> (483)
http://selleckchem.com/products/4-hydroxybenzyl-alcohol.html

$$$$
S3859 Vanillyl Alcohol.cdx
csChFnd80/07142514352D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8493    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    4.2001    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  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
  5 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (484)
1990

>  <Formula> (484)
C8H10O3

>  <MolWeight> (484)
154.1632

>  <Cat> (484)
S3859

>  <Name> (484)
Vanillyl Alcohol

>  <Synonyms> (484)
4-Hydroxy-3-methoxybenzyl alcohol, Vanillin alcohol, Vanillic alcohol, 3-Methoxy-4-hydroxybenzyl alcohol, 4-Hydroxy-3-methoxybenzenemethanol

>  <Target> (484)
Others

>  <Form> (484)
free base

>  <CAS> (484)
498-00-0

>  <URL> (484)
http://selleckchem.com/products/vanillyl-alcohol.html

$$$$
S3894 Cycloastragenol.cdx
csChFnd80/07142514352D

 38 43  0  0  0  0  0  0  0  0999 V2000
    1.2084    3.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    2.0995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4209    1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.0995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6332    3.4995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4209    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    1.3995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0582    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582    3.4995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8457    4.1995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2707    4.1995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2707    5.5995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0582    6.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    5.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6021    3.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4250    4.8995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6021    6.0320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2357    6.9992    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
    4.8805    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3406    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8202    4.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226    0.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548    0.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    4.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2761    7.9910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5453    7.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4998    8.4238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8207    9.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4466    9.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8894    8.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0597    9.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7192    6.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2790    8.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582    4.8995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9544    6.3944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9120    8.3057    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  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
  9  8  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
 12 18  1  1  0  0  0
  2 19  1  1  0  0  0
  7 20  1  6  0  0  0
 11 21  1  6  0  0  0
 16 22  1  1  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 10 25  1  1  0  0  0
  5 25  1  1  0  0  0
 17 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 26  1  0  0  0  0
 28 31  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
  4 35  1  6  0  0  0
  9 36  1  1  0  0  0
 17 37  1  6  0  0  0
 26 38  1  1  0  0  0
M  END
>  <Mol_ID> (485)
1991

>  <Formula> (485)
C30H50O5

>  <MolWeight> (485)
490.715

>  <Cat> (485)
S3894

>  <Name> (485)
Cycloastragenol

>  <Synonyms> (485)
CAG, TA-65, Cyclogalegigenin, Astramembrangenin

>  <Target> (485)
Telomerase

>  <Form> (485)
free base

>  <CAS> (485)
84605-18-5

>  <URL> (485)
http://selleckchem.com/products/cycloastragenol.html

$$$$
S3896 DACH-BOC.cdx
csChFnd80/07142514352D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    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  1  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
    4.8498    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    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  2  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
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.8000    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
    0.0001    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   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
  5  1  2  0  0  0  0
  3  2  1  6  0  0  0
  7  3  1  0  0  0  0
  9  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  8  1  1  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
>  <Mol_ID> (486)
1993

>  <Formula> (486)
C11H22N2O2

>  <MolWeight> (486)
214.30458

>  <Cat> (486)
S3896

>  <Name> (486)
(1R,2R)-trans-N-Boc-1,2-cyclohexanediamine

>  <Synonyms> (486)
N/A

>  <Target> (486)
Others

>  <Form> (486)
free base

>  <CAS> (486)
146504-07-6

>  <URL> (486)
http://selleckchem.com/products/1r-2r-trans-n-boc-1-2-cyclohexanediamine.html

$$$$
S3897 (-)-Arctigenin.cdx
csChFnd80/07142514352D

 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
    2.7801    1.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073    4.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3645    2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5817    5.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    2.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    0.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7570    2.7657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9744    5.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581    2.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323    0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3619    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  1  0  0  0
  1  4  1  0  0  0  0
  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
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  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 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (487)
1994

>  <Formula> (487)
C21H24O6

>  <MolWeight> (487)
372.41166

>  <Cat> (487)
S3897

>  <Name> (487)
(-)-Arctigenin

>  <Synonyms> (487)
N/A

>  <Target> (487)
Influenza Virus

>  <Form> (487)
free base

>  <CAS> (487)
7770-78-7

>  <URL> (487)
http://selleckchem.com/products/neg-rotation-arctigenin.html

$$$$
S3903 Lycorine.cdx
csChFnd80/07142514352D

 23 27  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    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
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.5000    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  2  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  5  1  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  1  0  0  0  0
 17 13  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 11  1  0  0  0  0
 13 20  1  1  0  0  0
 16 21  1  1  0  0  0
 17 22  1  6  0  0  0
 12 23  1  6  0  0  0
M  END
>  <Mol_ID> (488)
1999

>  <Formula> (488)
C16H17NO4

>  <MolWeight> (488)
287.31048

>  <Cat> (488)
S3903

>  <Name> (488)
Lycorine

>  <Synonyms> (488)
Galanthidine, Amarylline, Narcissine, Licorine, Belamarine

>  <Target> (488)
AChR

>  <Form> (488)
free base

>  <CAS> (488)
476-28-8

>  <URL> (488)
http://selleckchem.com/products/lycorine.html

$$$$
S3904 Isoimperatorin.cdx
csChFnd80/07142514352D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.3211    2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968    2.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211    4.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    0.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281    2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981    2.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5041    4.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483    2.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981    0.3017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6998    4.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8995    4.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2469    0.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1312    4.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9013    6.3422    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
  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
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (489)
2000

>  <Formula> (489)
C16H14O4

>  <MolWeight> (489)
270.27996

>  <Cat> (489)
S3904

>  <Name> (489)
Isoimperatorin

>  <Synonyms> (489)
N/A

>  <Target> (489)
AChR

>  <Form> (489)
free base

>  <CAS> (489)
482-45-1

>  <URL> (489)
http://selleckchem.com/products/isoimperatorin.html

$$$$
S3905 Iso-Steviol.cdx
csChFnd80/07142514352D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.3124    5.1121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5002    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1010    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3124    6.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    5.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3582    4.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    3.0031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8896    5.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    5.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    7.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    6.4922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3124    2.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3582    6.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    2.3013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6782    4.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    7.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3500    7.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782    3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3565    1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4464    1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    1.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124    3.7121    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
  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  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  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  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  1  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 14  1  6  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  6  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
  1 25  1  1  0  0  0
M  END
>  <Mol_ID> (490)
2001

>  <Formula> (490)
C20H30O3

>  <MolWeight> (490)
318.4504

>  <Cat> (490)
S3905

>  <Name> (490)
Iso-Steviol

>  <Synonyms> (490)
N/A

>  <Target> (490)
Others

>  <Form> (490)
free base

>  <CAS> (490)
27975-19-5

>  <URL> (490)
http://selleckchem.com/products/iso-steviol.html

$$$$
S4761 Thymoquinone.cdx
csChFnd80/07142514352D

 12 12  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
    2.4249    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
    4.8497    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    5.6000    0.0000 O   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
    6.0622    3.5000    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
    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
    0.0000    1.4000    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  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 10  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (491)
2003

>  <Formula> (491)
C10H12O2

>  <MolWeight> (491)
164.20108

>  <Cat> (491)
S4761

>  <Name> (491)
Thymoquinone

>  <Synonyms> (491)
N/A

>  <Target> (491)
Immunology & Inflammation related

>  <Form> (491)
free base

>  <CAS> (491)
490-91-5

>  <URL> (491)
http://selleckchem.com/products/thymoquinone.html

$$$$
S3816 Dehydroevodiamine.cdx
csChFnd80/07142514352D

 23 27  0  0  0  0  0  0  0  0999 V2000
    8.8273    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906    1.3845    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    2.4116    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    3.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    4.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    3.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    1.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9273    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8273    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
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  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
M  END
>  <Mol_ID> (492)
2004

>  <Formula> (492)
C19H15N3O

>  <MolWeight> (492)
301.3419

>  <Cat> (492)
S3816

>  <Name> (492)
Dehydroevodiamine

>  <Synonyms> (492)
DHED

>  <Target> (492)
COX,NF-¦ÊB,PGES,ROS

>  <Form> (492)
inner salt

>  <CAS> (492)
67909-49-3

>  <URL> (492)
http://selleckchem.com/products/dehydroevodiamine.html

$$$$
S4789 5-Acetylsalicylic acid.cdx
csChFnd80/07142514352D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4273    4.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    3.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    5.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    2.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    6.2824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    6.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    1.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    1.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0715    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    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  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
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (493)
2006

>  <Formula> (493)
C9H8O4

>  <MolWeight> (493)
180.15742

>  <Cat> (493)
S4789

>  <Name> (493)
5-Acetylsalicylic acid

>  <Synonyms> (493)
5-acetyl-2-hydroxybenzoic acid

>  <Target> (493)
Immunology & Inflammation related

>  <Form> (493)
free base

>  <CAS> (493)
13110-96-8

>  <URL> (493)
http://selleckchem.com/products/5-acetylsalicylic-acid.html

$$$$
S4790 3-Hydroxyflavone.cdx
csChFnd80/07142514352D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    2.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    4.2069    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
    6.0561    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    4.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4850    2.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    4.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    2.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4810    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    4.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040    4.2208    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  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  8 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (494)
2007

>  <Formula> (494)
C15H10O3

>  <MolWeight> (494)
238.2381

>  <Cat> (494)
S4790

>  <Name> (494)
3-Hydroxyflavone

>  <Synonyms> (494)
Flavon-3-ol, 3-HF, 3-Hydroxy-2-phenylchromone

>  <Target> (494)
Others

>  <Form> (494)
free base

>  <CAS> (494)
577-85-5

>  <URL> (494)
http://selleckchem.com/products/3-hydroxyflavone.html

$$$$
S4793 Cedryl acetate.cdx
csChFnd80/07142514352D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.9610    1.1318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5609    1.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271    2.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590    3.2855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783    4.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917    5.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681    5.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0903    4.6186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5241    3.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011    4.2381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4211    5.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001    2.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770    2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3924    2.4636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5414    3.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7850    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8150    4.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9553    3.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483    5.4008    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  6  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
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
  1 15  1  0  0  0  0
  4 15  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  6  0  0  0
  1 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (495)
2008

>  <Formula> (495)
C17H28O2

>  <MolWeight> (495)
264.40302

>  <Cat> (495)
S4793

>  <Name> (495)
Cedryl acetate

>  <Synonyms> (495)
Cedrol acetate, Cedranyl acetate

>  <Target> (495)
Carbohydrate Metabolism,Fungal

>  <Form> (495)
free base

>  <CAS> (495)
77-54-3

>  <URL> (495)
http://selleckchem.com/products/cedryl-acetate.html

$$$$
S4809 3-Indolepropionic acid.cdx
csChFnd80/07142514352D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4280    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550    2.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    2.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825    3.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7533    0.2675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5508    4.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9783    5.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3466    5.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0376    6.5386    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
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 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
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (496)
2009

>  <Formula> (496)
C11H11NO2

>  <MolWeight> (496)
189.21054

>  <Cat> (496)
S4809

>  <Name> (496)
3-Indolepropionic acid

>  <Synonyms> (496)
indole-3-propionic acid, Indolepropionic acid

>  <Target> (496)
Others

>  <Form> (496)
free base

>  <CAS> (496)
830-96-6

>  <URL> (496)
http://selleckchem.com/products/3-indolepropionic-acid.html

$$$$
S4780 7-Methoxy-4-methylcoumarin.cdx
csChFnd80/07142514352D

 14 15  0  0  0  0  0  0  0  0999 V2000
    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    0.0000    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
    6.0622    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
    2.4249    0.7000    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    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
    1.2124    0.0000    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
    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
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8  9  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (497)
2011

>  <Formula> (497)
C11H10O3

>  <MolWeight> (497)
190.1953

>  <Cat> (497)
S4780

>  <Name> (497)
7-Methoxy-4-methylcoumarin

>  <Synonyms> (497)
N/A

>  <Target> (497)
Bacterial,Dyes

>  <Form> (497)
free base

>  <CAS> (497)
2555-28-4

>  <URL> (497)
http://selleckchem.com/products/7-methoxy-4-methylcoumarin.html

$$$$
S4781 Xanthoxyline.cdx
csChFnd80/07142514352D

 14 14  0  0  0  0  0  0  0  0999 V2000
    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    0.0000    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
    3.6373    2.8000    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
    2.4249    0.7000    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
    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 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
    6.0622    4.2000    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
    0.0000    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  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
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (498)
2012

>  <Formula> (498)
C10H12O4

>  <MolWeight> (498)
196.19988

>  <Cat> (498)
S4781

>  <Name> (498)
Xanthoxyline

>  <Synonyms> (498)
Brevifolin

>  <Target> (498)
Fungal

>  <Form> (498)
free base

>  <CAS> (498)
90-24-4

>  <URL> (498)
http://selleckchem.com/products/xanthoxyline.html

$$$$
S4782 5-methoxyflavone.cdx
csChFnd80/07142514352D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    4.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    2.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    4.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    4.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    4.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    6.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    6.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    7.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    0.7010    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
    7.2722    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4865    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4853    0.6990    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  2  0  0  0  0
  5 10  1  0  0  0  0
  6 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
  8  9  1  0  0  0  0
 10 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> (499)
2013

>  <Formula> (499)
C16H12O3

>  <MolWeight> (499)
252.26468

>  <Cat> (499)
S4782

>  <Name> (499)
5-methoxyflavone

>  <Synonyms> (499)
N/A

>  <Target> (499)
DNA/RNA Synthesis

>  <Form> (499)
free base

>  <CAS> (499)
42079-78-7

>  <URL> (499)
http://selleckchem.com/products/5-methoxyflavone.html

$$$$
S4784 Phloracetophenone.cdx
csChFnd80/07142514352D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6396    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    0.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    2.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    4.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0301    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
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (500)
2015

>  <Formula> (500)
C8H8O4

>  <MolWeight> (500)
168.14672

>  <Cat> (500)
S4784

>  <Name> (500)
Phloracetophenone

>  <Synonyms> (500)
2,4,6-trihydroxyacetophenone

>  <Target> (500)
P450 (e.g. CYP17)

>  <Form> (500)
free base

>  <CAS> (500)
480-66-0

>  <URL> (500)
http://selleckchem.com/products/phloracetophenone.html

$$$$
S4785 Nicotinamide N-oxide.cdx
csChFnd80/07142514352D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4179    3.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038    4.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.6303    5.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    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  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  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
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (501)
2016

>  <Formula> (501)
C6H6N2O2

>  <MolWeight> (501)
138.12404

>  <Cat> (501)
S4785

>  <Name> (501)
Nicotinamide N-oxide

>  <Synonyms> (501)
Nicotinamide 1-oxide, 1-oxynicotinamide, 1-Oxy-nicotinamide

>  <Target> (501)
CXCR

>  <Form> (501)
free base

>  <CAS> (501)
1986-81-8

>  <URL> (501)
http://selleckchem.com/products/nicotinamide-n-oxide.html

$$$$
S4787 Methyl syringate.cdx
csChFnd80/07142514352D

 15 15  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
    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 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
    2.4249    2.1000    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    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  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
    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 O   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
    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
    7.2746    2.1000    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
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  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
M  END
>  <Mol_ID> (502)
2017

>  <Formula> (502)
C10H12O5

>  <MolWeight> (502)
212.19928

>  <Cat> (502)
S4787

>  <Name> (502)
Methyl syringate

>  <Synonyms> (502)
Syringic Acid Methyl Ester

>  <Target> (502)
TRP Channel

>  <Form> (502)
free base

>  <CAS> (502)
884-35-5

>  <URL> (502)
http://selleckchem.com/products/methyl-syringate.html

$$$$
S4771 ¦Â-thujaplicin.cdx
csChFnd80/07142514352D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.5490    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377    2.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472    4.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595    5.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    4.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    5.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    6.4263    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  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 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (503)
2019

>  <Formula> (503)
C10H12O2

>  <MolWeight> (503)
164.20108

>  <Cat> (503)
S4771

>  <Name> (503)
¦Â-thujaplicin

>  <Synonyms> (503)
Hinokitiol, 4-Isopropyltropolone

>  <Target> (503)
DNA Methyltransferase

>  <Form> (503)
free base

>  <CAS> (503)
499-44-5

>  <URL> (503)
http://selleckchem.com/products/beta-thujaplicin.html

$$$$
S4772 alpha-Asarone.cdx
csChFnd80/07142514352D

 15 15  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    0.7000    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
    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 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    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
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   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
    7.2746    0.0000    0.0000 O   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
    8.4870    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  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> (504)
2020

>  <Formula> (504)
C12H16O3

>  <MolWeight> (504)
208.25364

>  <Cat> (504)
S4772

>  <Name> (504)
alpha-Asarone

>  <Synonyms> (504)
trans-Asarone

>  <Target> (504)
GABA Receptor

>  <Form> (504)
free base

>  <CAS> (504)
2883-98-9

>  <URL> (504)
http://selleckchem.com/products/alpha-asarone.html

$$$$
S4774 Xanthurenic Acid.cdx
csChFnd80/07142514352D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4446    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339    1.3965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    4.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    4.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    3.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    5.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    1.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824    2.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    0.0036    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  2  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
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (505)
2021

>  <Formula> (505)
C10H7NO4

>  <MolWeight> (505)
205.16688

>  <Cat> (505)
S4774

>  <Name> (505)
Xanthurenic Acid

>  <Synonyms> (505)
xanthurenate, 8-Hydroxykynurenic acid, 4,8-Dihydroxyquinaldic acid

>  <Target> (505)
GluR

>  <Form> (505)
free base

>  <CAS> (505)
59-00-7

>  <URL> (505)
http://selleckchem.com/products/xanthurenic-acid.html

$$$$
S4775 Cortodoxone.cdx
csChFnd80/07142514352D

 28 31  0  0  0  0  0  0  0  0999 V2000
    7.3181    2.8186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1062    2.1177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3181    4.2165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6509    2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    2.8186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1201    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6509    4.6391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0784    4.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4495    3.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    2.1177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8756    4.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2174    5.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0347    4.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    2.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    3.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5873    6.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3861    7.0444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4185    4.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    0.7152    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
    4.8896    1.4186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062    3.5177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3181    1.4186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3181    5.6165    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  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
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  6  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  1  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
  5 25  1  6  0  0  0
  2 26  1  1  0  0  0
  1 27  1  6  0  0  0
  3 28  1  1  0  0  0
M  END
>  <Mol_ID> (506)
2022

>  <Formula> (506)
C21H30O4

>  <MolWeight> (506)
346.4605

>  <Cat> (506)
S4775

>  <Name> (506)
Cortodoxone

>  <Synonyms> (506)
11-Deoxycortisol, cortexolone, 11-Desoxycortisol, 17¦Á,21-dihydroxyprogesterone

>  <Target> (506)
Glucocorticoid Receptor

>  <Form> (506)
free base

>  <CAS> (506)
152-58-9

>  <URL> (506)
http://selleckchem.com/products/cortodoxone.html

$$$$
S4777 Plumbagin.cdx
csChFnd80/07142514352D

 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
    3.6373    4.2000    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    1.4000    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
    4.8497    3.5000    0.0000 C   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
    0.0000    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    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
    1.2124    0.0000    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
  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
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (507)
2023

>  <Formula> (507)
C11H8O3

>  <MolWeight> (507)
188.17942

>  <Cat> (507)
S4777

>  <Name> (507)
Plumbagin

>  <Synonyms> (507)
Plumbagine, Plumbaein, Plumbagone

>  <Target> (507)
Apoptosis related

>  <Form> (507)
free base

>  <CAS> (507)
481-42-5

>  <URL> (507)
http://selleckchem.com/products/plumbagin.html

$$$$
S4778 o-Veratraldehyde.cdx
csChFnd80/07142514352D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4166    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334    2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290    2.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    0.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0251    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459    4.9047    0.0000 H   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 10  1  0  0  0  0
  8 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <Mol_ID> (508)
2024

>  <Formula> (508)
C9H10O3

>  <MolWeight> (508)
166.1739

>  <Cat> (508)
S4778

>  <Name> (508)
o-Veratraldehyde

>  <Synonyms> (508)
2,3-Dimethoxybenzaldehyde

>  <Target> (508)
Others

>  <Form> (508)
free base

>  <CAS> (508)
86-51-1

>  <URL> (508)
http://selleckchem.com/products/o-veratraldehyde.html

$$$$
S4799 Indole-3-acetic acid.cdx
csChFnd80/07142514352D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4447    2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823    2.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    0.2308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340    3.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0201    2.1172    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
    5.6074    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5831    3.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9892    5.4393    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
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (509)
2025

>  <Formula> (509)
C10H9NO2

>  <MolWeight> (509)
175.18396

>  <Cat> (509)
S4799

>  <Name> (509)
Indole-3-acetic acid

>  <Synonyms> (509)
indolylacetic acid, 1H-Indole-3-acetic acid, indoleacetic acid, heteroauxin, IAA

>  <Target> (509)
Others

>  <Form> (509)
free base

>  <CAS> (509)
87-51-4

>  <URL> (509)
http://selleckchem.com/products/indole-3-acetic-acid.html

$$$$
S4801 6-Chloropurine.cdx
csChFnd80/07142514352D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.4263    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7587    2.5318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569    0.2666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    2.1006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    4.2012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5807    1.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7006    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
  7 10  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
>  <Mol_ID> (510)
2026

>  <Formula> (510)
C5H3ClN4

>  <MolWeight> (510)
154.55712

>  <Cat> (510)
S4801

>  <Name> (510)
6-Chloropurine

>  <Synonyms> (510)
N/A

>  <Target> (510)
Others

>  <Form> (510)
free base

>  <CAS> (510)
87-42-3

>  <URL> (510)
http://selleckchem.com/products/6-chloropurine.html

$$$$
S4804 1-Naphthyl acetate.cdx
csChFnd80/07142514352D

 14 15  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
    3.6373    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
    3.6373    0.0000    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
    4.8497    2.1000    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
    0.0000    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
    0.0000    0.7000    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
    4.8497    6.3000    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
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (511)
2028

>  <Formula> (511)
C12H10O2

>  <MolWeight> (511)
186.2066

>  <Cat> (511)
S4804

>  <Name> (511)
1-Naphthyl acetate

>  <Synonyms> (511)
N/A

>  <Target> (511)
AChR

>  <Form> (511)
free base

>  <CAS> (511)
830-81-9

>  <URL> (511)
http://selleckchem.com/products/1-naphthyl-acetate.html

$$$$
S4805 Carboxine.cdx
csChFnd80/07142514352D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.4383    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383    4.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    2.0918    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    2.7977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    0.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    4.8937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481    4.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2906    2.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2893    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5018    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5026    0.7005    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  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  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
 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
M  END
>  <Mol_ID> (512)
2029

>  <Formula> (512)
C12H13NO2S

>  <MolWeight> (512)
235.30212

>  <Cat> (512)
S4805

>  <Name> (512)
Carboxine

>  <Synonyms> (512)
Carbathiin, Vitavax, Kisvax, Carboxin

>  <Target> (512)
Dehydrogenase

>  <Form> (512)
free base

>  <CAS> (512)
5234-68-4

>  <URL> (512)
http://selleckchem.com/products/carboxine.html

$$$$
S4762 2,4-Dihydroxyacetophenone.cdx
csChFnd80/07142514352D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2238    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    3.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    3.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    5.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    4.2053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    6.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120    6.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270    0.0000    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
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (513)
2030

>  <Formula> (513)
C8H8O3

>  <MolWeight> (513)
152.14732

>  <Cat> (513)
S4762

>  <Name> (513)
2,4-Dihydroxyacetophenone

>  <Synonyms> (513)
Resacetophenone, 4-Acetylresorcinol

>  <Target> (513)
Others

>  <Form> (513)
free base

>  <CAS> (513)
89-84-9

>  <URL> (513)
http://selleckchem.com/products/2-4-dihydroxyacetophenone.html

$$$$
S4763 4-Hydroxychalcone.cdx
csChFnd80/07142514352D

 17 18  0  0  0  0  0  0  0  0999 V2000
    8.4996    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7138    1.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5040    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9397    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7259    4.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9354    3.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    3.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    1.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    4.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1787    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
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (514)
2031

>  <Formula> (514)
C15H12O2

>  <MolWeight> (514)
224.25458

>  <Cat> (514)
S4763

>  <Name> (514)
4-Hydroxychalcone

>  <Synonyms> (514)
P-Cinnamoylphenol

>  <Target> (514)
NF-¦ÊB

>  <Form> (514)
free base

>  <CAS> (514)
20426-12-4

>  <URL> (514)
http://selleckchem.com/products/4-hydroxychalcone.html

$$$$
S4765 Syringaldehyde.cdx
csChFnd80/07142514352D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252    2.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128    2.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    0.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405    4.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6548    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405    6.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0486    4.2210    0.0000 H   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
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (515)
2033

>  <Formula> (515)
C9H10O4

>  <MolWeight> (515)
182.1733

>  <Cat> (515)
S4765

>  <Name> (515)
Syringaldehyde

>  <Synonyms> (515)
Syringic aldehyde

>  <Target> (515)
COX

>  <Form> (515)
free base

>  <CAS> (515)
134-96-3

>  <URL> (515)
http://selleckchem.com/products/syringaldehyde.html

$$$$
S4767 7-Hydroxy-3,4-dihydrocarbostyril.cdx
csChFnd80/07142514352D

 12 13  0  0  0  0  0  0  0  0999 V2000
    4.8677    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0845    0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3014    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8677    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0845    2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    2.0772    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
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
 10  3  1  0  0  0  0
  9  4  2  0  0  0  0
  8  5  1  0  0  0  0
  7  5  1  0  0  0  0
  7 10  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (516)
2034

>  <Formula> (516)
C9H9NO2

>  <MolWeight> (516)
163.17326

>  <Cat> (516)
S4767

>  <Name> (516)
7-Hydroxy-3,4-dihydrocarbostyril

>  <Synonyms> (516)
N/A

>  <Target> (516)
Others

>  <Form> (516)
free base

>  <CAS> (516)
22246-18-0

>  <URL> (516)
http://selleckchem.com/products/7-hydroxy-3-4-dihydrocarbostyril.html

$$$$
S4807 Uracil 1-¦Â-D-arabinofuranoside.cdx
csChFnd80/07142514352D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.9238    3.2923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9238    4.6893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848    2.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530    2.4646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7132    5.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1424    5.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.1374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6155    1.1328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3830    2.8920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189    6.7960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5034    4.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    6.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888    0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375    7.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375    8.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  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  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (517)
2036

>  <Formula> (517)
C9H12N2O6

>  <MolWeight> (517)
244.20138

>  <Cat> (517)
S4807

>  <Name> (517)
Uracil 1-¦Â-D-arabinofuranoside

>  <Synonyms> (517)
Spongouridine, Arauridine, 1-beta-D-Arabinofuranosyluracil, Ara-U

>  <Target> (517)
Others

>  <Form> (517)
free base

>  <CAS> (517)
3083-77-0

>  <URL> (517)
http://selleckchem.com/products/uracil-1-beta-d-arabinofuranoside.html

$$$$
S3949 N-Sulfo-glucosamine sodium salt.cdx
csChFnd80/07142514352D

 17 15  0  0  0  0  0  0  0  0999 V2000
    3.5110    2.5856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1112    2.5726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1998    3.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2110    1.3732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.7786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4112    1.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3738    6.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5998    3.8044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6146    1.3732    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888    4.9974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.7786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6146    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0144    1.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6146    2.7996    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4885    5.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643    6.2452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3854    2.7922    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  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
 10  7  1  6  0  0  0
  9 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (518)
2037

>  <Formula> (518)
C6H12NNaO8S

>  <MolWeight> (518)
281.21615

>  <Cat> (518)
S3949

>  <Name> (518)
N-Sulfo-glucosamine sodium salt

>  <Synonyms> (518)
N-sulfoglucosamine sodium salt, N-Sulfo-D-glucosamine sodium salt

>  <Target> (518)
Others

>  <Form> (518)
sodium salt

>  <CAS> (518)
38899-05-7

>  <URL> (518)
http://selleckchem.com/products/n-sulfo-glucosamine-sodium-salt.html

$$$$
S3976 Acetylvanillin.cdx
csChFnd80/07142514352D

 15 15  0  0  0  0  0  0  0  0999 V2000
    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    4.2000    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
    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
    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
    2.4249    2.1000    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
    8.4871    4.2000    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
    1.2124    1.4000    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    2.1000    0.0000 H   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
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (519)
2042

>  <Formula> (519)
C10H10O4

>  <MolWeight> (519)
194.184

>  <Cat> (519)
S3976

>  <Name> (519)
Acetylvanillin

>  <Synonyms> (519)
Acetovanillin, Vanillin acetate, 4-Acetoxy-3-methoxybenzaldehyde, 4-Formyl-2-methoxyphenyl acetate

>  <Target> (519)
Others

>  <Form> (519)
free base

>  <CAS> (519)
881-68-5

>  <URL> (519)
http://selleckchem.com/products/acetylvanillin.html

$$$$
S3978 5-Phenyl-2,4-pentadienoic acid.cdx
csChFnd80/07142514352D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4236    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0956    0.0000 C   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
    6.0456    2.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051    0.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580    2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4690    2.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6814    1.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4690    4.0386    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
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  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> (520)
2044

>  <Formula> (520)
C11H10O2

>  <MolWeight> (520)
174.1959

>  <Cat> (520)
S3978

>  <Name> (520)
5-Phenyl-2,4-pentadienoic acid

>  <Synonyms> (520)
5-Phenylpenta-2,4-dienoic acid

>  <Target> (520)
Anti-infection

>  <Form> (520)
free base

>  <CAS> (520)
1552-94-9

>  <URL> (520)
http://selleckchem.com/products/5-phenyl-2-4-pentadienoic-acid.html

$$$$
S3988 Theophylline-7-acetic acid.cdx
csChFnd80/07142514352D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6380    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686    3.9379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9733    1.6727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3985    5.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7672    5.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    1.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7062    4.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1971    6.8966    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
  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
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
M  END
>  <Mol_ID> (521)
2054

>  <Formula> (521)
C9H10N4O4

>  <MolWeight> (521)
238.2001

>  <Cat> (521)
S3988

>  <Name> (521)
Theophylline-7-acetic acid

>  <Synonyms> (521)
Acefylline, acetyloxytheophylline, Carboxymethyltheophylline

>  <Target> (521)
Adenosine Receptor

>  <Form> (521)
free base

>  <CAS> (521)
652-37-9

>  <URL> (521)
http://selleckchem.com/products/theophylline-7-acetic.html

$$$$
S3990 Trans-Anethole.cdx
csChFnd80/07142514352D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6483    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8591    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0737    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276    0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672    2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2769    2.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4895    2.1123    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
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  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
M  END
>  <Mol_ID> (522)
2055

>  <Formula> (522)
C10H12O

>  <MolWeight> (522)
148.20168

>  <Cat> (522)
S3990

>  <Name> (522)
Trans-Anethole

>  <Synonyms> (522)
4-Propenylanisole

>  <Target> (522)
Fungal

>  <Form> (522)
free base

>  <CAS> (522)
4180-23-8

>  <URL> (522)
http://selleckchem.com/products/trans-tnethole.html

$$$$
S3991 Ketoisophorone.cdx
csChFnd80/07142514352D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.5030    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    3.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    3.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    5.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058    4.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9453    4.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    1.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    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
  2  5  1  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
  5 10  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <Mol_ID> (523)
2056

>  <Formula> (523)
C9H12O2

>  <MolWeight> (523)
152.19038

>  <Cat> (523)
S3991

>  <Name> (523)
Ketoisophorone

>  <Synonyms> (523)
4-Oxoisophorone; 2,6,6-Trimethyl-2-cyclohexene-1,4-dione

>  <Target> (523)
Others

>  <Form> (523)
free base

>  <CAS> (523)
1125-21-9

>  <URL> (523)
http://selleckchem.com/products/ketoisophorone.html

$$$$
S3993 Ethyl Vanillate.cdx
csChFnd80/07142514352D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6372    4.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    4.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190    2.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0631    4.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    6.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223    2.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190    0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2733    4.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4845    4.2143    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  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
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  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
M  END
>  <Mol_ID> (524)
2058

>  <Formula> (524)
C10H12O4

>  <MolWeight> (524)
196.19988

>  <Cat> (524)
S3993

>  <Name> (524)
Ethyl Vanillate

>  <Synonyms> (524)
Bourbonal, Ethylprotal

>  <Target> (524)
Dehydrogenase

>  <Form> (524)
free base

>  <CAS> (524)
617-05-0

>  <URL> (524)
http://selleckchem.com/products/ethylvanillate.html

$$$$
S3994 Methyl Cholate.cdx
csChFnd80/07142514352D

 34 37  0  0  0  0  0  0  0  0999 V2000
    6.0724    2.8136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2790    3.5126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8547    3.5126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0724    1.4039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2790    4.9221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6154    3.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    2.8136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8547    4.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8547    0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2790    0.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6154    5.3394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0724    5.6044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2790    6.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4160    4.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    1.4039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4302    3.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    4.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0722    6.6927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0724    7.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4421    6.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1417    7.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.4039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8820    8.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2465    8.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1919    7.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6632    9.9206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5461    7.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0724    4.2229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2790    2.1312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8547    2.1031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    0.0000    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 31  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 32  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 33  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  1  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 14  1  1  0  0  0
 12 19  1  6  0  0  0
 15 20  1  0  0  0  0
 15 34  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (525)
2059

>  <Formula> (525)
C25H42O5

>  <MolWeight> (525)
422.59798

>  <Cat> (525)
S3994

>  <Name> (525)
Methyl Cholate

>  <Synonyms> (525)
Cholic acid methyl ester

>  <Target> (525)
Others

>  <Form> (525)
free base

>  <CAS> (525)
1448-36-8

>  <URL> (525)
http://selleckchem.com/products/methyl-cholate.html

$$$$
S3999 ¦Á-santonin.cdx
csChFnd80/07142514352D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8068    2.7493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6254    3.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0026    3.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0858    1.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    4.8030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4038    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0233    4.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    2.4521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4735    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361    5.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143    5.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    6.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    1.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4092    2.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1735    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    4.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.9515    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  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  6  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 12  1  1  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  6  0  0  0
  8  9  1  0  0  0  0
  9 16  2  0  0  0  0
 11 17  2  0  0  0  0
 13 18  2  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (526)
2064

>  <Formula> (526)
C15H18O3

>  <MolWeight> (526)
246.30162

>  <Cat> (526)
S3999

>  <Name> (526)
¦Á-santonin

>  <Synonyms> (526)
N/A

>  <Target> (526)
Parasite

>  <Form> (526)
free base

>  <CAS> (526)
481-06-1

>  <URL> (526)
http://selleckchem.com/products/alpha-santonin.html

$$$$
S4927 Cyclen.cdx
csChFnd80/07142514352D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.4289    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4525    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8390    2.1696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2161    0.6666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4922    3.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5590    4.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761    3.8657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6065    2.2429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9798    4.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166    3.4959    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  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (527)
2069

>  <Formula> (527)
C8H20N4

>  <MolWeight> (527)
172.2712

>  <Cat> (527)
S4927

>  <Name> (527)
Cyclen

>  <Synonyms> (527)
1,4,7,10-tetraazacyclododecane

>  <Target> (527)
Others

>  <Form> (527)
free base

>  <CAS> (527)
294-90-6

>  <URL> (527)
http://selleckchem.com/products/cyclen.html

$$$$
S3879 kaempferide.cdx
csChFnd80/07142514352D

 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> (528)
2073

>  <Formula> (528)
C16H12O6

>  <MolWeight> (528)
300.26288

>  <Cat> (528)
S3879

>  <Name> (528)
Kaempferide

>  <Synonyms> (528)
4'-Methylkaempferol, 4'-O-Methylkaempferol, Kaempferol 4'-methyl ether

>  <Target> (528)
EGFR

>  <Form> (528)
free base

>  <CAS> (528)
491-54-3

>  <URL> (528)
http://selleckchem.com/products/kaempferide.html

$$$$
S4981 Cyclogalegenol.cdx
csChFnd80/07142514352D

 38 43  0  0  0  0  0  0  0  0999 V2000
    8.9322    7.3486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0428    6.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1961    7.2883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7975    8.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3978    8.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    3.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    2.1015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4202    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    3.5015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6227    2.1015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8257    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0422    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8375    4.2003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0415    3.4869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0702    6.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    5.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    5.5676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2591    4.1732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5806    3.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    4.8471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6057    5.9842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6161    4.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651    6.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5720    7.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2510    2.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0276    4.8874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464    0.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8808    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091    0.7083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5163    6.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7726    5.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4054    7.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8215    7.3144    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
    4.8177    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2339    4.6400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8124    4.8314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
 22  1  1  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  6  0  0  0
  2  3  1  0  0  0  0
  3 31  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 35  1  1  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  1  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  6  0  0  0
 12 13  1  0  0  0  0
 12 36  1  6  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  1  0  0  0
 15 27  1  1  0  0  0
 15 19  1  0  0  0  0
 18 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 22 18  1  0  0  0  0
 18 24  1  1  0  0  0
 19 20  1  0  0  0  0
 19 26  1  6  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 21 38  1  1  0  0  0
 22 37  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (529)
2076

>  <Formula> (529)
C30H50O5

>  <MolWeight> (529)
490.715

>  <Cat> (529)
S4981

>  <Name> (529)
Cyclogalegenol

>  <Synonyms> (529)
Astramembrangenin, Cyclosieversigenin

>  <Target> (529)
Telomerase

>  <Form> (529)
Cyclohexanol

>  <CAS> (529)
78574-94-4

>  <URL> (529)
http://selleckchem.com/products/cyclogalegenol.html

$$$$
S4985 Dimetghyl4-Hydroxyisophthalate.cdx
csChFnd80/07142514352D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4336    2.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4366    3.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255    1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220    4.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    0.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8356    2.0686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262    5.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503    1.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    6.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272    6.3135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447    5.5494    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
  3  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
  6 10  2  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (530)
2081

>  <Formula> (530)
C10H10O5

>  <MolWeight> (530)
210.1834

>  <Cat> (530)
S4985

>  <Name> (530)
Dimethyl 4-Hydroxyisophthalate

>  <Synonyms> (530)
4-Hydroxyisophthalic acid dimethyl ester

>  <Target> (530)
Others

>  <Form> (530)
free base

>  <CAS> (530)
5985-24-0

>  <URL> (530)
http://selleckchem.com/products/dimetghyl4-hydroxyisophthalate.html

$$$$
S4989 Aminooxyacetic acid hemihydrochloride.cdx
csChFnd80/07142514352D

  7  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506    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
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
A    7
?0.5HCl?
M  END
>  <Mol_ID> (531)
2083

>  <Formula> (531)
C2H5NO3R

>  <MolWeight> (531)
91.066

>  <Cat> (531)
S4989

>  <Name> (531)
AOA hemihydrochloride

>  <Synonyms> (531)
Aminooxyacetic acid hemihydrochloride, Carboxymethoxylamine hemihydrochloride, AOAA hemihydrochloride, Aminooxyacetate hemihydrochloride

>  <Target> (531)
Transferase

>  <Form> (531)
hemihydrochloride

>  <CAS> (531)
2921-14-4

>  <URL> (531)
http://selleckchem.com/products/aminooxyacetic-acid-hemihydrochloride.html

$$$$
S4990 TBHQ.cdx
csChFnd80/07142514352D

 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> (532)
2084

>  <Formula> (532)
C10H14O2

>  <MolWeight> (532)
166.21696

>  <Cat> (532)
S4990

>  <Name> (532)
TBHQ

>  <Synonyms> (532)
Tert-butylhydroquinone

>  <Target> (532)
Nrf2

>  <Form> (532)
free base

>  <CAS> (532)
1948-33-0

>  <URL> (532)
http://selleckchem.com/products/tbhq.html

$$$$
S4858 Tryptophol.cdx
csChFnd80/07142514352D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4383    2.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526    2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602    0.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790    3.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017    0.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5471    4.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9735    5.4889    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
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (533)
2104

>  <Formula> (533)
C10H11NO

>  <MolWeight> (533)
161.20044

>  <Cat> (533)
S4858

>  <Name> (533)
Tryptophol

>  <Synonyms> (533)
Indole-3-ethanol

>  <Target> (533)
Others

>  <Form> (533)
Indole 

>  <CAS> (533)
526-55-6

>  <URL> (533)
http://selleckchem.com/products/tryptophol.html

$$$$
S4864 2-Furoic acid.cdx
csChFnd80/07142514352D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.1625    1.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5625    1.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302    2.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400    0.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2604    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    0.4973    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  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <Mol_ID> (534)
2106

>  <Formula> (534)
C5H4O3

>  <MolWeight> (534)
112.08346

>  <Cat> (534)
S4864

>  <Name> (534)
2-Furoic acid

>  <Synonyms> (534)
2-Furancarboxylic acid, Pyromucic acid, 2-Carboxyfuran, ¦Á-furancarboxylic acid, ¦Á-furoic acid

>  <Target> (534)
ATP-citrate lyase

>  <Form> (534)
free base

>  <CAS> (534)
88-14-2

>  <URL> (534)
http://selleckchem.com/products/2-furoic-acid.html

$$$$
S4892 Phenibut.cdx
csChFnd80/07142514352D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  3  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 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
    3.6310    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237    2.7935    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
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310    4.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237    4.1808    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    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    4.8796    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  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
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (535)
2111

>  <Formula> (535)
C10H13NO2

>  <MolWeight> (535)
179.21572

>  <Cat> (535)
S4892

>  <Name> (535)
Phenibut

>  <Synonyms> (535)
Aminophenylbutyric acid, Fenibut, Fenigam, Phenigam, Phenybut, PhGABA, ¦Â-Phenyl-¦Ã-aminobutyric acid, ¦Â-Phenyl-GABA

>  <Target> (535)
GABA Receptor

>  <Form> (535)
free base

>  <CAS> (535)
1078-21-3

>  <URL> (535)
http://selleckchem.com/products/phenibut.html

$$$$
S4943 Isovanillin.cdx
csChFnd80/07142514352D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8325    3.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    2.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0364    4.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078    3.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0195    5.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    1.3706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2529    3.5460    0.0000 H   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  2  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (536)
2113

>  <Formula> (536)
C8H8O3

>  <MolWeight> (536)
152.14732

>  <Cat> (536)
s4943

>  <Name> (536)
Isovanillin

>  <Synonyms> (536)
5-Formylguaiacol, 3-Hydroxy-p-anisaldehyde, 3-Hydroxy-4-methoxybenzaldehyde

>  <Target> (536)
Others

>  <Form> (536)
free base

>  <CAS> (536)
621-59-0

>  <URL> (536)
http://selleckchem.com/products/lsovanillin.html

$$$$
S4969 Tropine.cdx
csChFnd80/07142514352D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.6508    2.7667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1302    4.0598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367    1.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1302    1.4029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8644    5.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328    1.3355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    0.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038    0.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6782    3.8827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2576    0.0000    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 11  1  6  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  1  0  0  0  0
  5  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  1  0  0  0
  7 10  1  6  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (537)
2116

>  <Formula> (537)
C8H15NO

>  <MolWeight> (537)
141.2108

>  <Cat> (537)
S4969

>  <Name> (537)
Tropine

>  <Synonyms> (537)
Pseudotropine, 3alpha-Tropanol

>  <Target> (537)
Others

>  <Form> (537)
free base

>  <CAS> (537)
120-29-6

>  <URL> (537)
http://selleckchem.com/products/tropine.html

$$$$
S4861 Oxindole.cdx
csChFnd80/07142514352D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.4520    2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822    2.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    0.2613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6015    1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0015    1.3910    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  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (538)
2128

>  <Formula> (538)
C8H7NO

>  <MolWeight> (538)
133.14728

>  <Cat> (538)
S4861

>  <Name> (538)
Oxindole

>  <Synonyms> (538)
2-indolone, 2-Oxindole, Indolin-2-one

>  <Target> (538)
Bacterial,HIV

>  <Form> (538)
free base

>  <CAS> (538)
59-48-3

>  <URL> (538)
http://selleckchem.com/products/oxindole.html

$$$$
S4882 Resorantel.cdx
csChFnd80/07142514352D

 18 19  0  0  0  0  0  0  0  0999 V2000
    7.2623    2.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4838    2.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2623    0.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8374    2.1137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    4.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6971    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4838    4.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4943    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546    0.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6971    0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    4.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    2.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    4.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103    2.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    4.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9079    0.0000 Br  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
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 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
M  END
>  <Mol_ID> (539)
2132

>  <Formula> (539)
C13H10BrNO3

>  <MolWeight> (539)
308.1274

>  <Cat> (539)
S4882

>  <Name> (539)
Resorantel

>  <Synonyms> (539)
N/A

>  <Target> (539)
Parasite

>  <Form> (539)
free base

>  <CAS> (539)
20788-07-2

>  <URL> (539)
http://selleckchem.com/products/resorantel.html

$$$$
S4884 Trans-Zeatin.cdx
csChFnd80/07142514352D

 16 17  0  0  0  0  0  0  0  0999 V2000
    8.6046    2.5310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4268    1.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6032    0.2658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2720    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    2.1008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    4.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    6.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  2  0  0  0  0
 13 14  1  0  0  0  0
 10 11  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
  8 10  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (540)
2133

>  <Formula> (540)
C10H13N5O

>  <MolWeight> (540)
219.24312

>  <Cat> (540)
S4884

>  <Name> (540)
Trans-Zeatin

>  <Synonyms> (540)
(E)-Zeatin

>  <Target> (540)
ERK,JNK,MMP,p38 MAPK

>  <Form> (540)
Cytokinins

>  <CAS> (540)
1637-39-4

>  <URL> (540)
http://selleckchem.com/products/trans-zeatin.html

$$$$
S4894 D-Glucurone.cdx
csChFnd80/07142514352D

 12 13  0  0  0  0  0  0  0  0999 V2000
    4.9968    1.1327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5966    1.1322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1637    2.4636    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2961    3.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4289    2.4641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4642    0.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8196    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635    2.4631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3314    1.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407    3.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7603    2.8971    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
  1  5  1  0  0  0  0
  2  6  1  1  0  0  0
  1  7  1  6  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  6  0  0  0
  5 12  1  0  0  0  0
M  CFW   6 BOND_GSTEREO 4
M  END
>  <Mol_ID> (541)
2137

>  <Formula> (541)
C6H8O6

>  <MolWeight> (541)
176.12412

>  <Cat> (541)
S4894

>  <Name> (541)
D-Glucurone

>  <Synonyms> (541)
N/A

>  <Target> (541)
Others

>  <Form> (541)
free base

>  <CAS> (541)
32449-92-6

>  <URL> (541)
http://selleckchem.com/products/d-glucurone.html

$$$$
S4897 Nortropine Hydrochloride.cdx
csChFnd80/07142514352D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.5867    2.4524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7933    1.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5867    4.9458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    2.4210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8867    3.3974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3209    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270    3.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2730    2.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650    1.2528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423    4.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5943    0.0000    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  0  0  0  0
  1 10  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  6  0  0  0
M  END
>  <Mol_ID> (542)
2138

>  <Formula> (542)
C7H14ClNO

>  <MolWeight> (542)
163.64516

>  <Cat> (542)
S4897

>  <Name> (542)
Nortropine Hydrochloride

>  <Synonyms> (542)
Nortropeno Hydrochloride

>  <Target> (542)
Others

>  <Form> (542)
hydrochloride

>  <CAS> (542)
14383-51-8

>  <URL> (542)
http://selleckchem.com/products/nortropine-hydrochloride.html

$$$$
S4898 Sulfalozine sodium.cdx
csChFnd80/07142514352D

 18 19  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
    4.8497    3.5000    0.0000 S   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    1.4000    0.0000 C   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
    4.1497    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.2876    0.0000 O   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
    2.4249    0.7000    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 C   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
    8.4871    4.2000    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
    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 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
    8.4870    0.0000    0.0000 Cl  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
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (543)
2139

>  <Formula> (543)
C10H9ClN4O2S

>  <MolWeight> (543)
284.72206

>  <Cat> (543)
S4898

>  <Name> (543)
Sulfalozine sodium

>  <Synonyms> (543)
Sulfaclozine sodium, Sulfachlopryrazine sodium

>  <Target> (543)
Parasite

>  <Form> (543)
free base

>  <CAS> (543)
102-65-8

>  <URL> (543)
http://selleckchem.com/products/sulfalozine-sodium.html

$$$$
S4936 Antiarol.cdx
csChFnd80/07142514352D

 13 13  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 O   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
    1.2124    4.9000    0.0000 O   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
    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
    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
  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  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (544)
2141

>  <Formula> (544)
C9H12O4

>  <MolWeight> (544)
184.18918

>  <Cat> (544)
S4936

>  <Name> (544)
Antiarol

>  <Synonyms> (544)
3,4,5-trimethoxyphenol

>  <Target> (544)
Others

>  <Form> (544)
free base

>  <CAS> (544)
642-71-7

>  <URL> (544)
http://selleckchem.com/products/antiarol.html

$$$$
S4938 Cedrol.cdx
csChFnd80/07142514352D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4888    2.2394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3996    1.4737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4888    4.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    1.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4230    1.1264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7234    2.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880    3.5546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7045    2.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8058    1.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634    4.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    2.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054    3.1735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4618    4.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5274    3.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007    4.7654    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
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  6  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  6  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  6  0  0  0
  9 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  6  0  0  0
M  END
>  <Mol_ID> (545)
2142

>  <Formula> (545)
C15H26O

>  <MolWeight> (545)
222.36634

>  <Cat> (545)
S4938

>  <Name> (545)
Cedrol

>  <Synonyms> (545)
N/A

>  <Target> (545)
P450 (e.g. CYP17)

>  <Form> (545)
free base

>  <CAS> (545)
77-53-2

>  <URL> (545)
http://selleckchem.com/products/cedrol.html

$$$$
S4942 4-Hydroxy-3,5-dimethoxybenzyl alcohol.cdx
csChFnd80/07142514352D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4268    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    0.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    2.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8338    2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    4.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    4.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2535    0.6986    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
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (546)
2144

>  <Formula> (546)
C9H12O4

>  <MolWeight> (546)
184.18918

>  <Cat> (546)
S4942

>  <Name> (546)
4-Hydroxy-3,5-dimethoxybenzyl alcohol

>  <Synonyms> (546)
Syringic alcohol, Syringyl alcohol

>  <Target> (546)
Antiviral

>  <Form> (546)
free base

>  <CAS> (546)
530-56-3

>  <URL> (546)
http://selleckchem.com/products/4-hydroxy-3-5-dimethoxybenzyl-alcohol.html

$$$$
S4946 2,3-Dihydroxybenzoic acid.cdx
csChFnd80/07142514352D

 11 11  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
    3.6373    4.2000    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    1.4000    0.0000 C   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
    4.8497    3.5000    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
    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    0.0000    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
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (547)
2145

>  <Formula> (547)
C7H6O4

>  <MolWeight> (547)
154.12014

>  <Cat> (547)
S4946

>  <Name> (547)
2,3-Dihydroxybenzoic acid

>  <Synonyms> (547)
Pyrocatechuic acid, O-Pyrocatechuic acid, 2-Pyrocatechuic acid, 3-Hydroxysalicylic acid, Hypogallic acid

>  <Target> (547)
Anti-infection

>  <Form> (547)
free base

>  <CAS> (547)
303-38-8

>  <URL> (547)
http://selleckchem.com/products/2-3-dihydroxybenzoic-acid.html

$$$$
S4959 Skatole.cdx
csChFnd80/07142514352D

 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> (548)
2147

>  <Formula> (548)
C9H9N

>  <MolWeight> (548)
131.17446

>  <Cat> (548)
S4959

>  <Name> (548)
Skatole

>  <Synonyms> (548)
3-methylindole, Scatole

>  <Target> (548)
Bacterial

>  <Form> (548)
Indoles

>  <CAS> (548)
83-34-1

>  <URL> (548)
http://selleckchem.com/products/skatole.html

$$$$
S4961 3,4,5-Trimethoxycinnamic acid.cdx
csChFnd80/07142514352D

 17 17  0  0  0  0  0  0  0  0999 V2000
    8.4868    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.9000    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
    2.4249    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8001    0.0000 C   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
    1.2124    6.3000    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
  8 12  1  0  0  0  0
 14 15  1  0  0  0  0
  7 14  1  0  0  0  0
 16 17  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
>  <Mol_ID> (549)
2148

>  <Formula> (549)
C12H14O5

>  <MolWeight> (549)
238.23656

>  <Cat> (549)
S4961

>  <Name> (549)
3,4,5-Trimethoxycinnamic acid

>  <Synonyms> (549)
N/A

>  <Target> (549)
GABA Receptor

>  <Form> (549)
free base

>  <CAS> (549)
90-50-6

>  <URL> (549)
http://selleckchem.com/products/trimethoxycinnamic-acid.html

$$$$
S4963 Purpurin.cdx
csChFnd80/07142514352D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8611    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674    4.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777    4.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    1.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4501    3.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674    5.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2979    3.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777    5.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3020    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    0.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5126    4.1886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133    2.0965    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  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
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 11  2  0  0  0  0
  9 16  1  0  0  0  0
  9 13  2  0  0  0  0
 11 17  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> (550)
2149

>  <Formula> (550)
C14H8O5

>  <MolWeight> (550)
256.21032

>  <Cat> (550)
S4963

>  <Name> (550)
Purpurin

>  <Synonyms> (550)
1,2,4-Trihydroxyanthraquinone, Hydroxylizaric acid, Verantin

>  <Target> (550)
Fungal,P450 (e.g. CYP17)

>  <Form> (550)
free base

>  <CAS> (550)
81-54-9

>  <URL> (550)
http://selleckchem.com/products/purpurin.html

$$$$
S4965 Helicin.cdx
csChFnd80/07142514352D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.2032    2.4017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6032    2.4017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4873    3.6360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3031    3.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009    3.6338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0773    1.2159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2123    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7157    3.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6191    4.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4014    2.4189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4009    4.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3773    0.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4078    4.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4157    2.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3147    6.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    2.4189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919    6.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8175    2.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7166    1.1996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  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  1  6  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 19  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (551)
2151

>  <Formula> (551)
C13H16O7

>  <MolWeight> (551)
284.26194

>  <Cat> (551)
S4965

>  <Name> (551)
Helecin

>  <Synonyms> (551)
Helicin

>  <Target> (551)
Others

>  <Form> (551)
free base

>  <CAS> (551)
618-65-5

>  <URL> (551)
http://selleckchem.com/products/helicin.html

$$$$
S4966 4-Methylesculetin.cdx
csChFnd80/07142514352D

 14 15  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
    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 O   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
    1.2124    3.5000    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
    6.0622    2.1000    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
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   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    1.4000    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
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8  9  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (552)
2152

>  <Formula> (552)
C10H8O4

>  <MolWeight> (552)
192.16812

>  <Cat> (552)
S4966

>  <Name> (552)
4-Methylesculetin

>  <Synonyms> (552)
N/A

>  <Target> (552)
Immunology & Inflammation related,Interleukins,Peroxidases

>  <Form> (552)
free base

>  <CAS> (552)
529-84-0

>  <URL> (552)
http://selleckchem.com/products/methylesculetin.html

$$$$
S4937 4'-Hydroxychalcone.cdx
csChFnd80/07142514352D

 17 18  0  0  0  0  0  0  0  0999 V2000
    7.2689    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2689    3.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5114    1.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4818    4.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7280    2.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7100    3.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9281    4.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    1.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    3.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4886    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  2  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
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 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> (553)
2164

>  <Formula> (553)
C15H12O2

>  <MolWeight> (553)
224.25458

>  <Cat> (553)
S4937

>  <Name> (553)
4'-Hydroxychalcone

>  <Synonyms> (553)
P-Cinnamoylphenol

>  <Target> (553)
NF-¦ÊB

>  <Form> (553)
free base

>  <CAS> (553)
2657-25-2

>  <URL> (553)
http://selleckchem.com/products/hydroxychalcone.html

$$$$
S3952 3,4-Dihydroxybenzaldehyde.cdx
csChFnd80/07142514352D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6376    3.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4760    0.0000    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
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (554)
2173

>  <Formula> (554)
C7H6O3

>  <MolWeight> (554)
138.12074

>  <Cat> (554)
S3952

>  <Name> (554)
3,4-Dihydroxybenzaldehyde

>  <Synonyms> (554)
protocatechuic aldehyde

>  <Target> (554)
Others

>  <Form> (554)
free base

>  <CAS> (554)
139-85-5

>  <URL> (554)
http://selleckchem.com/products/3-4-dihydroxybenzaldehyde.html

$$$$
SNS-314 Mesylate.cdx
csChFnd80/07142514352D

 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
    2.1148    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    3.2083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3272    6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    5.6707    0.0000 S   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
    3.3272    7.4035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3560    8.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5934    9.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9771    8.8724    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   12.1283    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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 17 13  2  0  0  0  0
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 18 19  1  0  0  0  0
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 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> (555)
2186

>  <Formula> (555)
C19H19ClN6O4S3

>  <MolWeight> (555)
527.03996

>  <Cat> (555)
S1154

>  <Name> (555)
SNS-314

>  <Synonyms> (555)
N/A

>  <Target> (555)
Aurora Kinase

>  <Form> (555)
Mesylate

>  <CAS> (555)
1057249-41-8

>  <URL> (555)
http://selleckchem.com/products/sns-314-mesylate.html

$$$$
S7448.cdx
csChFnd80/07142514352D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.3422    1.9652    0.0000 Ru  0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    3.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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A   14
;
M  END
>  <Mol_ID> (556)
2191

>  <Formula> (556)
C5H6ClNO5RRu

>  <MolWeight> (556)
296.62784

>  <Cat> (556)
S7448

>  <Name> (556)
CORM-3

>  <Synonyms> (556)
N/A

>  <Target> (556)
Immunology & Inflammation related

>  <Form> (556)
free base

>  <CAS> (556)
475473-26-8

>  <URL> (556)
http://selleckchem.com/products/corm-3.html

$$$$
GSK2636771.cdx
csChFnd80/07142514352D

 31 34  0  0  0  0  0  0  0  0999 V2000
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    1.2167    7.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    5.6975    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
  8 10  1  0  0  0  0
  7 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
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  2 23  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 23 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 23  1  0  0  0  0
M  END
>  <Mol_ID> (557)
2195

>  <Formula> (557)
C22H22F3N3O3

>  <MolWeight> (557)
433.4235896

>  <Cat> (557)
S8002

>  <Name> (557)
GSK2636771

>  <Synonyms> (557)
N/A

>  <Target> (557)
PI3K

>  <Form> (557)
free base

>  <CAS> (557)
1372540-25-4

>  <URL> (557)
http://selleckchem.com/products/gsk2636771.html

$$$$
ACY-1215.cdx
csChFnd80/07142514352D

 32 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1403    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3485    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5609    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1403    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 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  8  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
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 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  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (558)
2196

>  <Formula> (558)
C24H27N5O3

>  <MolWeight> (558)
433.50288

>  <Cat> (558)
S8001

>  <Name> (558)
Ricolinostat (ACY-1215)

>  <Synonyms> (558)
Rocilinostat

>  <Target> (558)
Apoptosis related,HDAC

>  <Form> (558)
free base

>  <CAS> (558)
1316214-52-4

>  <URL> (558)
http://selleckchem.com/products/rocilinostat-acy-1215.html

$$$$
PQ 401.cdx
csChFnd80/07142514352D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.0588    4.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    6.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    4.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    0.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    6.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    8.3880    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    2.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877    2.1002    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
  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
  6 15  1  0  0  0  0
  4  8  1  0  0  0  0
  1 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
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (559)
2197

>  <Formula> (559)
C18H16ClN3O2

>  <MolWeight> (559)
341.79154

>  <Cat> (559)
S8003

>  <Name> (559)
PQ 401

>  <Synonyms> (559)
N/A

>  <Target> (559)
IGF-1R

>  <Form> (559)
free base

>  <CAS> (559)
196868-63-0

>  <URL> (559)
http://selleckchem.com/products/pq-401.html

$$$$
Tenovin-1.cdx
csChFnd80/07142514352D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.5049    0.0000 C   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
    3.6458    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1000    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
    0.0000    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.6049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3579    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3579    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5703    6.3097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7828    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9952    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7828    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  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  1  0  0  0  0
  7 10  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
 14 15  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  2  0  0  0  0
 15 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 15  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
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (560)
2198

>  <Formula> (560)
C20H23N3O2S

>  <MolWeight> (560)
369.48052

>  <Cat> (560)
S8000

>  <Name> (560)
Tenovin-1

>  <Synonyms> (560)
N/A

>  <Target> (560)
Dehydrogenase,p53,Sirtuin

>  <Form> (560)
free base

>  <CAS> (560)
380315-80-0

>  <URL> (560)
http://selleckchem.com/products/tenovin-1.html

$$$$
(+)-Bicuculline.cdx
csChFnd80/07142514352D

 29 34  0  0  0  0  0  0  0  0999 V2000
    5.4665    3.5168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0842    3.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832    4.5450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7820    2.1389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699    2.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2838    4.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9079    5.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7463    4.2781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5934    1.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1827    2.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8771    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8199    6.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5547    6.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6776    5.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2119    2.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5012    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242    3.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    0.9507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3688    8.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2119    6.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0842    7.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0243    1.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9911    8.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8035    7.9598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538    9.6867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201    9.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0300    4.8167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7084    3.2401    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 28  1  1  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
  3 29  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 17  2  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 20  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (561)
2201

>  <Formula> (561)
C20H17NO6

>  <MolWeight> (561)
367.35208

>  <Cat> (561)
S7071

>  <Name> (561)
(+)-Bicuculline

>  <Synonyms> (561)
d-Bicuculline

>  <Target> (561)
ADC Cytotoxin,GABA Receptor

>  <Form> (561)
free base

>  <CAS> (561)
485-49-4

>  <URL> (561)
http://selleckchem.com/products/bicuculline.html

$$$$
N-Methyl-D-aspartic acid£¨NMDA£©.cdx
csChFnd80/07142514352D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  2  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
    3.6373    0.7000    0.0000 N   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    4.2000    0.0000 O   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
    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
    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
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  4 10  1  0  0  0  0
M  END
>  <Mol_ID> (562)
2202

>  <Formula> (562)
C5H9NO4

>  <MolWeight> (562)
147.12926

>  <Cat> (562)
S7072

>  <Name> (562)
NMDA (N-Methyl-D-aspartic acid)

>  <Synonyms> (562)
N/A

>  <Target> (562)
NMDAR

>  <Form> (562)
free base

>  <CAS> (562)
6384-92-5

>  <URL> (562)
http://selleckchem.com/products/nmda-n-methyl-d-aspartic-acid.html

$$$$
IWR-1(endo-IWR 1).cdx
csChFnd80/07142514352D

 33 38  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.1595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.7595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7564    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1875    4.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8671    3.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8671    1.2513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2622    1.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9622    0.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3622    0.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0622    1.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3622    2.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9622    2.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0622    3.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3622    4.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9622    4.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2622    3.6761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707    4.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707    0.3720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.6470    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
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  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
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 17 12  1  0  0  0  0
 15 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
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 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 21  1  0  0  0  0
 25 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 26  1  0  0  0  0
  1 31  1  1  0  0  0
  2 32  1  1  0  0  0
  6 33  1  1  0  0  0
  9 33  1  1  0  0  0
M  END
>  <Mol_ID> (563)
2204

>  <Formula> (563)
C26H21N3O3

>  <MolWeight> (563)
423.46324

>  <Cat> (563)
S7086

>  <Name> (563)
IWR-1-endo

>  <Synonyms> (563)
endo-IWR 1, IWR-1

>  <Target> (563)
Wnt/beta-catenin

>  <Form> (563)
free base

>  <CAS> (563)
1127442-82-3

>  <URL> (563)
http://selleckchem.com/products/iwr-1-endo.html

$$$$
(+)-JQ1.cdx
csChFnd80/07142514352D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.9352    9.3659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657    8.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126    7.1451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212    7.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320    9.2213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023    5.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1573    4.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5545    4.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3467    6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213    7.2634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    7.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343    5.1715    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143    3.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179    3.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1268    2.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245    2.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527    3.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5515    2.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2568    1.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6580    1.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3568    2.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6540    3.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3563    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9088    8.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2818    7.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2693    8.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5667    6.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6391    8.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6266    9.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9446    7.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7375    7.5005    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  1  1  0  0  0  0
  3  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  4  1  0  0  0  0
  2 11  1  0  0  0  0
  6 12  1  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
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
  8 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
 24 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
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 10 24  1  6  0  0  0
M  END
>  <Mol_ID> (564)
2207

>  <Formula> (564)
C23H25ClN4O2S

>  <MolWeight> (564)
456.9882

>  <Cat> (564)
S7110

>  <Name> (564)
(+)-JQ1

>  <Synonyms> (564)
N/A

>  <Target> (564)
Autophagy,Epigenetic Reader Domain,NSD,Target Protein Ligand

>  <Form> (564)
free base

>  <CAS> (564)
1268524-70-4

>  <URL> (564)
http://selleckchem.com/products/jq1.html

$$$$
GSK J4 HCL.cdx
csChFnd80/07142514352D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.9570    4.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3936    2.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6930    2.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0956    3.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2996    5.1221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9015    5.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688    2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4041    0.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9972    6.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3968    6.3408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0845    7.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3809    8.7646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9726    8.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2846    7.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4796    7.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1881    6.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5886    6.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2795    7.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5705    8.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1737    8.7841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2751    9.9638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8771    9.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    8.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7901    8.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874    7.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977    9.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031    7.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3365    3.1160    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  7  1  0  0  0  0
  7  1  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
 11  3  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
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 17 12  1  0  0  0  0
 14 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
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 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 16 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
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (565)
2208

>  <Formula> (565)
C24H28ClN5O2

>  <MolWeight> (565)
453.96442

>  <Cat> (565)
S7070

>  <Name> (565)
GSK J4 HCl (GSKJ4 HCl)

>  <Synonyms> (565)
N/A

>  <Target> (565)
Histone Demethylase,JMJD

>  <Form> (565)
Hydrochloride

>  <CAS> (565)
1797983-09-5

>  <URL> (565)
http://selleckchem.com/products/gsk-j4-hcl.html

$$$$
STATTIC.cdx
csChFnd80/07142514352D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6096    3.8072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    3.2302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    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
  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  2  0  0  0  0
  9 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (566)
2209

>  <Formula> (566)
C8H5NO4S

>  <MolWeight> (566)
211.1946

>  <Cat> (566)
S7024

>  <Name> (566)
Stattic

>  <Synonyms> (566)
N/A

>  <Target> (566)
Apoptosis related,STAT

>  <Form> (566)
free base

>  <CAS> (566)
19983-44-9

>  <URL> (566)
http://selleckchem.com/products/stattic.html

$$$$
AMG-517.cdx
csChFnd80/07142514352D

 30 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    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
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    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    4.9000    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
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   16.6078    6.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 15  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (567)
2210

>  <Formula> (567)
C20H13F3N4O2S

>  <MolWeight> (567)
430.4030296

>  <Cat> (567)
S7115

>  <Name> (567)
AMG-517

>  <Synonyms> (567)
N/A

>  <Target> (567)
TRP Channel

>  <Form> (567)
free base

>  <CAS> (567)
659730-32-2

>  <URL> (567)
http://selleckchem.com/products/amg-517.html

$$$$
Zebularine.cdx
csChFnd80/07142514352D

 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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    1.9085    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3085    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7772    3.5729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    5.6729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    6.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    5.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    3.5753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  1  0  0  0
  2  5  1  1  0  0  0
  2  6  1  0  0  0  0
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  4  8  1  0  0  0  0
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M  CFW   2 BOND_GSTEREO 5
M  END
>  <Mol_ID> (568)
2211

>  <Formula> (568)
C9H12N2O5

>  <MolWeight> (568)
228.20198

>  <Cat> (568)
S7113

>  <Name> (568)
Zebularine (NSC 309132)

>  <Synonyms> (568)
4-Deoxyuridine

>  <Target> (568)
DNA Methyltransferase

>  <Form> (568)
free base

>  <CAS> (568)
3690-10-6

>  <URL> (568)
http://selleckchem.com/products/zebularine.html

$$$$
(-)-Blebbistatin.cdx
csChFnd80/07142514352D

 22 25  0  0  0  0  0  0  0  0999 V2000
    7.8947    2.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0015    1.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    5.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    4.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    3.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    4.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    5.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365    6.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    6.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673    5.7596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8534    3.6609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    4.3624    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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 12  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 13 21  2  0  0  0  0
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 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (569)
2212

>  <Formula> (569)
C18H16N2O2

>  <MolWeight> (569)
292.33184

>  <Cat> (569)
S7099

>  <Name> (569)
(-)-Blebbistatin

>  <Synonyms> (569)
(S)-(-)-Blebbistatin

>  <Target> (569)
ATPase

>  <Form> (569)
free base

>  <CAS> (569)
856925-71-8

>  <URL> (569)
http://selleckchem.com/products/blebbistatin.html

$$$$
AZD 2461.cdx
csChFnd80/07142514352D

 29 32  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
    0.0000    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
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    7.0000    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    4.9000    0.0000 N   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    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
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   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
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  1  2  2  0  0  0  0
  2  3  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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 17 12  1  0  0  0  0
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 10 20  2  0  0  0  0
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 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (570)
2213

>  <Formula> (570)
C22H22FN3O3

>  <MolWeight> (570)
395.4267832

>  <Cat> (570)
S7029

>  <Name> (570)
AZD2461

>  <Synonyms> (570)
N/A

>  <Target> (570)
PARP

>  <Form> (570)
free base

>  <CAS> (570)
1174043-16-3

>  <URL> (570)
http://selleckchem.com/products/azd2461.html

$$$$
Nxy-059.cdx
csChFnd80/07142514352D

 23 21  0  0  0  0  0  0  0  0999 V2000
    4.8413    4.1976    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
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    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    0.0042    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4538    6.2927    0.0000 O   0  5  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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  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
  7 16  2  0  0  0  0
  7 17  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  8 21  2  0  0  0  0
M  END
>  <Mol_ID> (571)
2218

>  <Formula> (571)
C11H13NNa2O7S2

>  <MolWeight> (571)
381.33296

>  <Cat> (571)
S6002

>  <Name> (571)
Disufenton sodium

>  <Synonyms> (571)
NXY-059, Cerovive

>  <Target> (571)
Others

>  <Form> (571)
Disodium salt

>  <CAS> (571)
168021-79-2

>  <URL> (571)
http://selleckchem.com/products/NXY-059.html

$$$$
untitled.cdx
csChFnd80/07142514352D

 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
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p38 MAPK

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free base

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N/A

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DUB

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free base

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1247819-59-5

>  <URL> (573)
http://selleckchem.com/products/p22077.html

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Autophagy,DUB

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free base

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2645-32-1

>  <URL> (574)
http://selleckchem.com/products/pr-619.html

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Wnt-C59 (C59)

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N/A

>  <Target> (575)
PORCN

>  <Form> (575)
free base

>  <CAS> (575)
1243243-89-1

>  <URL> (575)
http://selleckchem.com/products/wnt-c59-c59.html

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2224

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IDO/TDO

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free base

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1402836-58-1

>  <URL> (576)
http://selleckchem.com/products/nlg919.html

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    8.4870    4.2096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6338    2.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0080    2.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7104    3.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2747    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6372    2.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.3099    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
  1  5  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
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  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
 19 14  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  6  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 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 35  1  1  0  0  0
M  END
>  <Mol_ID> (577)
2226

>  <Formula> (577)
C25H34N6O3S

>  <MolWeight> (577)
498.64086

>  <Cat> (577)
S7010

>  <Name> (577)
GDC-0152

>  <Synonyms> (577)
N/A

>  <Target> (577)
IAP

>  <Form> (577)
free base

>  <CAS> (577)
873652-48-3

>  <URL> (577)
http://selleckchem.com/products/gdc-0152.html

$$$$
E-64.cdx
csChFnd80/07142514352D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.8344    6.3003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4268    6.2983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1363    5.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0468    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2144    8.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4718    7.0001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.4718    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8967    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4719    2.8000    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
 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
 15 17  1  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
 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  2  0  0  0  0
M  END
>  <Mol_ID> (578)
2227

>  <Formula> (578)
C15H27N5O5

>  <MolWeight> (578)
357.40538

>  <Cat> (578)
S7379

>  <Name> (578)
E-64

>  <Synonyms> (578)
N/A

>  <Target> (578)
Apoptosis related,Cathepsin B,Cysteine Protease,Parasite

>  <Form> (578)
free base

>  <CAS> (578)
66701-25-5

>  <URL> (578)
http://selleckchem.com/products/e-64.html

$$$$
PYR 41.cdx
csChFnd80/07142514352D

 27 29  0  0  0  0  0  0  0  0999 V2000
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    7.2745    6.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6478    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2363    0.2535    0.0000 O   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  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 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  1  0  0  0  0
  4 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 24 20  2  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> (579)
2228

>  <Formula> (579)
C17H13N3O7

>  <MolWeight> (579)
371.30102

>  <Cat> (579)
S7129

>  <Name> (579)
PYR-41

>  <Synonyms> (579)
N/A

>  <Target> (579)
Apoptosis related,E1 Activating

>  <Form> (579)
free base

>  <CAS> (579)
418805-02-4

>  <URL> (579)
http://selleckchem.com/products/pyr-41.html

$$$$
SC79.cdx
csChFnd80/07142514352D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6000    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    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
    3.6373    5.6000    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
  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
 10 12  1  0  0  0  0
  9 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
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
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 22 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 25  3  0  0  0  0
M  END
>  <Mol_ID> (580)
2230

>  <Formula> (580)
C17H17ClN2O5

>  <MolWeight> (580)
364.78028

>  <Cat> (580)
S7863

>  <Name> (580)
SC79

>  <Synonyms> (580)
N/A

>  <Target> (580)
Akt

>  <Form> (580)
free base

>  <CAS> (580)
305834-79-1

>  <URL> (580)
http://selleckchem.com/products/sc79.html

$$$$
BI-847325.cdx
csChFnd80/07142514352D

 35 38  0  0  0  0  0  0  0  0999 V2000
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   11.8229    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (581)
2231

>  <Formula> (581)
C29H28N4O2

>  <MolWeight> (581)
464.55822

>  <Cat> (581)
S7843

>  <Name> (581)
BI-847325

>  <Synonyms> (581)
N/A

>  <Target> (581)
Aurora Kinase,MEK

>  <Form> (581)
free base

>  <CAS> (581)
1207293-36-4

>  <URL> (581)
http://selleckchem.com/products/bi-847325.html

$$$$
AZ5104.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (582)
2232

>  <Formula> (582)
C27H31N7O2

>  <MolWeight> (582)
485.58074

>  <Cat> (582)
S7298

>  <Name> (582)
AZ5104

>  <Synonyms> (582)
N/A

>  <Target> (582)
EGFR

>  <Form> (582)
free base

>  <CAS> (582)
1421373-98-9

>  <URL> (582)
http://selleckchem.com/products/az5104.html

$$$$
Xanthohumol.cdx
csChFnd80/07142514352D

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M  CFW   8 B_NG_STER 2
M  END
>  <Mol_ID> (583)
2233

>  <Formula> (583)
C21H22O5

>  <MolWeight> (583)
354.39638

>  <Cat> (583)
S7889

>  <Name> (583)
Xanthohumol

>  <Synonyms> (583)
N/A

>  <Target> (583)
Acyltransferase,Apoptosis related,CMV,COX

>  <Form> (583)
free base

>  <CAS> (583)
6754-58-1

>  <URL> (583)
http://selleckchem.com/products/xanthohumol.html

$$$$
AZD3839.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (584)
2234

>  <Formula> (584)
C24H16F3N5

>  <MolWeight> (584)
431.4125496

>  <Cat> (584)
S7731

>  <Name> (584)
AZD3839

>  <Synonyms> (584)
N/A

>  <Target> (584)
BACE

>  <Form> (584)
free base

>  <CAS> (584)
1227163-84-9

>  <URL> (584)
http://selleckchem.com/products/azd3839.html

$$$$
Dyngo-4a.cdx
csChFnd80/07142514352D

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free base

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1276553-09-3

>  <URL> (587)
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>  <URL> (588)
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>  <URL> (589)
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C11H13BrFN7O4S

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Epacadostat (INCB024360)

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N/A

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IDO/TDO

>  <Form> (590)
free base

>  <CAS> (590)
1204669-58-8

>  <URL> (590)
http://selleckchem.com/products/epacadostat-incb024360.html

$$$$
TH287.cdx
csChFnd80/07142514352D

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TH287

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N/A

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MTH1,NUDIX

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free base

>  <CAS> (591)
1609960-30-6

>  <URL> (591)
http://selleckchem.com/products/th287.html

$$$$
Oltipraz.cdx
csChFnd80/07142514352D

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2255

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C8H6N2S3

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Oltipraz

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N/A

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Nrf2

>  <Form> (592)
free base

>  <CAS> (592)
64224-21-1

>  <URL> (592)
http://selleckchem.com/products/oltipraz.html

$$$$
Bromodeoxyuridine.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (593)
2257

>  <Formula> (593)
C9H11BrN2O5

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>  <Cat> (593)
S7918

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Bromodeoxyuridine (BrdU)

>  <Synonyms> (593)
5-Bromo-2'-deoxyuridine, BUdR

>  <Target> (593)
DNA/RNA Synthesis

>  <Form> (593)
free base

>  <CAS> (593)
59-14-3

>  <URL> (593)
http://selleckchem.com/products/bromodeoxyuridine-brdu.html

$$$$
GDC-0032 (RG-7604).cdx
csChFnd80/07142514352D

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2259

>  <Formula> (594)
C24H28N8O2

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460.53152

>  <Cat> (594)
S7103

>  <Name> (594)
Taselisib (GDC 0032)

>  <Synonyms> (594)
RG7604

>  <Target> (594)
PI3K

>  <Form> (594)
free base

>  <CAS> (594)
1282512-48-4

>  <URL> (594)
http://selleckchem.com/products/gdc-0032.html

$$$$
CPI-360.cdx
csChFnd80/07142514352D

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  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  3  7  2  0  0  0  0
  1  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  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  1  0  0  0  0
 13 15  2  0  0  0  0
 14 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 14  2  0  0  0  0
 16 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
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 18 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  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
 32 27  1  0  0  0  0
M  END
>  <Mol_ID> (595)
2260

>  <Formula> (595)
C25H31N3O4

>  <MolWeight> (595)
437.53134

>  <Cat> (595)
S7656

>  <Name> (595)
CPI-360

>  <Synonyms> (595)
N/A

>  <Target> (595)
EZH1/2,Histone Methyltransferase

>  <Form> (595)
free base

>  <CAS> (595)
1802175-06-9

>  <URL> (595)
http://selleckchem.com/products/cpi-360.html

$$$$
ONO-4059.cdx
csChFnd80/07142514352D

 34 38  0  0  0  0  0  0  0  0999 V2000
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    2.4249    6.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.5663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    5.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.8316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    8.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    8.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    9.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542   10.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848   10.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    9.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1875    3.2395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2507    2.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0527    0.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895    1.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5569    2.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2877    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6523    2.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7853    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    5.6990    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
  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  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
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 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  1  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 24  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 30 33  2  0  0  0  0
  8 34  2  0  0  0  0
M  END
>  <Mol_ID> (596)
2261

>  <Formula> (596)
C25H24N6O3

>  <MolWeight> (596)
456.49646

>  <Cat> (596)
S7877

>  <Name> (596)
ONO-4059 analogue

>  <Synonyms> (596)
ONO-WG-307

>  <Target> (596)
BTK

>  <Form> (596)
free base

>  <CAS> (596)
1351635-67-0

>  <URL> (596)
http://selleckchem.com/products/ono-4059.html

$$$$
Isoxazole 9 (ISX-9).cdx
csChFnd80/07142514352D

 16 18  0  0  0  0  0  0  0  0999 V2000
    3.3047    2.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    2.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4671    3.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6576    4.4433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211    4.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625    1.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8670    3.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5527    2.0640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5812    4.4887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9526    2.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1568    1.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1732    2.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8361    2.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8095    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460    0.4170    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  3  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 10  1  0  0  0  0
  6 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  6  1  0  0  0  0
M  END
>  <Mol_ID> (597)
2262

>  <Formula> (597)
C11H10N2O2S

>  <MolWeight> (597)
234.2743

>  <Cat> (597)
S7914

>  <Name> (597)
Isoxazole 9 (ISX-9)

>  <Synonyms> (597)
N/A

>  <Target> (597)
TGF-beta/Smad,Wnt/beta-catenin

>  <Form> (597)
free base

>  <CAS> (597)
832115-62-5

>  <URL> (597)
http://selleckchem.com/products/isoxazole-9-isx-9.html

$$$$
Dp44mT.cdx
csChFnd80/07142514352D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.3000    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
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   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    7.0000    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 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 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    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
    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
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    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  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
  7  9  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  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
 17 19  1  0  0  0  0
 16 20  2  0  0  0  0
M  CFW   7 B_NG_STER 1
M  END
>  <Mol_ID> (598)
2265

>  <Formula> (598)
C14H15N5S

>  <MolWeight> (598)
285.3674

>  <Cat> (598)
S7909

>  <Name> (598)
Dp44mT

>  <Synonyms> (598)
N/A

>  <Target> (598)
Others

>  <Form> (598)
free base

>  <CAS> (598)
152095-12-0

>  <URL> (598)
http://selleckchem.com/products/dp44mt.html

$$$$
Vidofludimus .cdx
csChFnd80/07142514352D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.7544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    4.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    1.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273    0.1328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335    0.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8544    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5544    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9544    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6544    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6544    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0544    4.8497    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  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 10  2  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
  4 18  1  0  0  0  0
  6 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
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (599)
2266

>  <Formula> (599)
C20H18FNO4

>  <MolWeight> (599)
355.3596232

>  <Cat> (599)
S7262

>  <Name> (599)
Vidofludimus

>  <Synonyms> (599)
SC12267, 4SC-101

>  <Target> (599)
COVID-19,Dehydrogenase

>  <Form> (599)
free base

>  <CAS> (599)
717824-30-1

>  <URL> (599)
http://selleckchem.com/products/vidofludimus.html

$$$$
PD-L1 inhibitor 2.cdx
csChFnd80/07142514352D

 31 33  0  0  0  0  0  0  0  0999 V2000
    9.6953    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.0000    0.0000 C   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
   14.5450    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3948    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    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
    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
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1675203-84-5

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Epigenetic Reader Domain

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free base

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1619994-68-1

>  <URL> (601)
http://selleckchem.com/products/gsk2801.html

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N/A

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Apoptosis related,Autophagy,ULK

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free base

>  <CAS> (602)
1884220-36-3

>  <URL> (602)
http://selleckchem.com/products/sbi-0206965.html

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N/A

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ROS

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free base

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1162656-22-5

>  <URL> (603)
http://selleckchem.com/products/mcb-613.html

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p38 MAPK

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>  <Target> (605)
ATM/ATR

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free base

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1352226-88-0

>  <URL> (605)
http://selleckchem.com/products/azd6738.html

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PF-04418948

>  <Synonyms> (606)
N/A

>  <Target> (606)
Prostaglandin Receptor

>  <Form> (606)
free base

>  <CAS> (606)
1078166-57-0

>  <URL> (606)
http://selleckchem.com/products/pf-04418948.html

$$$$

csChFnd80/07142514352D

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>  <Mol_ID> (607)
2276

>  <Formula> (607)
C17H16N2O3

>  <MolWeight> (607)
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>  <Cat> (607)
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>  <Name> (607)
SU5402

>  <Synonyms> (607)
N/A

>  <Target> (607)
FGFR,PDGFR,VEGFR

>  <Form> (607)
free base

>  <CAS> (607)
215543-92-3

>  <URL> (607)
http://selleckchem.com/products/su5402.html

$$$$
VR23.cdx
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>  <Mol_ID> (608)
2277

>  <Formula> (608)
C19H16ClN5O6S

>  <MolWeight> (608)
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VR23

>  <Synonyms> (608)
N/A

>  <Target> (608)
Proteasome

>  <Form> (608)
free base

>  <CAS> (608)
1624602-30-7

>  <URL> (608)
http://selleckchem.com/products/vr23.html

$$$$
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1616632-77-9

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>  <Target> (610)
GSK-3

>  <Form> (610)
free base

>  <CAS> (610)
667463-85-6

>  <URL> (610)
http://selleckchem.com/products/bio-acetoxime.html

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free base

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709002-46-0

>  <URL> (611)
http://selleckchem.com/products/sirreal2.html

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 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  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
 22 24  1  0  0  0  0
  2 25  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  1  0  0  0  0
 29 25  2  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (613)
2286

>  <Formula> (613)
C21H23N5O4S

>  <MolWeight> (613)
441.50342

>  <Cat> (613)
S7851

>  <Name> (613)
AZD3264

>  <Synonyms> (613)
N/A

>  <Target> (613)
I¦ÊB/IKK

>  <Form> (613)
free base

>  <CAS> (613)
1609281-86-8

>  <URL> (613)
http://selleckchem.com/products/azd3264.html

$$$$
S5148 2-Methylenebutyrolactone.cdx
csChFnd80/07142514352D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.3315    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    1.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4326    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  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (614)
2287

>  <Formula> (614)
C5H6O2

>  <MolWeight> (614)
98.09994

>  <Cat> (614)
S5148

>  <Name> (614)
2-Methylenebutyrolactone

>  <Synonyms> (614)
Tulipalin A, MBL, ¦Á-methylene-¦Ã-butyrolactone

>  <Target> (614)
Others

>  <Form> (614)
free base

>  <CAS> (614)
547-65-9

>  <URL> (614)
http://selleckchem.com/products/2-methylenebutyrolactone.html

$$$$

csChFnd80/07142514352D

  1  0  0  0  0  0  0  0  0  0999 V2000
   15.0250  -12.2750    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (615)
2289

>  <Formula> (615)
R

>  <Cat> (615)
S5104

>  <Name> (615)
Tea polyphenol

>  <Synonyms> (615)
N/A

>  <Target> (615)
Others

>  <CAS> (615)
84650-60-2

>  <URL> (615)
http://selleckchem.com/products/tea-polyphenol.html

$$$$
S5120 Elemicin.cdx
csChFnd80/07142514352D

 15 15  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
    3.6373    2.8000    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 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
    3.6373    4.2000    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
    1.2124    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    0.7000    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
    0.0000    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
  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  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (616)
2290

>  <Formula> (616)
C12H16O3

>  <MolWeight> (616)
208.25364

>  <Cat> (616)
S5120

>  <Name> (616)
Elemicin

>  <Synonyms> (616)
3,4,5-trimethoxyallylbenzene

>  <Target> (616)
SCD

>  <Form> (616)
free base

>  <CAS> (616)
487-11-6

>  <URL> (616)
http://selleckchem.com/products/elemicin.html

$$$$
S5139 Methyl Dihydrojasmonate.cdx
csChFnd80/07142514352D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.7580    2.4144    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3263    3.7523    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4566    1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379    2.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505    4.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885    4.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8566    1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780    6.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    5.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587    2.4203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4621    5.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8735    7.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2357    7.3572    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  1  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
  5  8  1  0  0  0  0
  6 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
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (617)
2292

>  <Formula> (617)
C13H22O3

>  <MolWeight> (617)
226.31198

>  <Cat> (617)
S5139

>  <Name> (617)
Methyl Dihydrojasmonate

>  <Synonyms> (617)
Hedione, Kharismal

>  <Target> (617)
Others

>  <Form> (617)
free base

>  <CAS> (617)
24851-98-7

>  <URL> (617)
http://selleckchem.com/products/methyl-dihydrojasmonate.html

$$$$
S5173 2'-Hydroxy-4'-methylacetophenone.cdx
csChFnd80/07142514352D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6522    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4413    2.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8646    2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225    2.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0818    2.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8646    4.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0348    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
  5 10  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (618)
2298

>  <Formula> (618)
C9H10O2

>  <MolWeight> (618)
150.1745

>  <Cat> (618)
S5173

>  <Name> (618)
2'-Hydroxy-4'-methylacetophenone

>  <Synonyms> (618)
N/A

>  <Target> (618)
Others

>  <Form> (618)
free base

>  <CAS> (618)
6921-64-8

>  <URL> (618)
http://selleckchem.com/products/2-hydroxy-4-methylacetophenone.html

$$$$
S5101 Tabersonine hydrochloride.cdx
csChFnd80/07142514352D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.5423    4.3913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7963    5.1379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5423    3.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816    4.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098    5.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9750    4.4081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7797    6.5345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7629    2.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224    2.4158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816    3.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114    5.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5423    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9750    3.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    5.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1577    3.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9916    7.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7629    0.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114    2.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    6.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4620    4.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4712    0.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839    5.8379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0950    1.8533    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  0  0  0  0
  1  5  1  1  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
  4 10  2  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  1  0  0  0  0
  6 15  1  6  0  0  0
  7 16  1  0  0  0  0
  7 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  2  0  0  0  0
 18 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
  2 26  1  6  0  0  0
M  END
>  <Mol_ID> (619)
2299

>  <Formula> (619)
C21H25ClN2O2

>  <MolWeight> (619)
372.8884

>  <Cat> (619)
S5101

>  <Name> (619)
Tabersonine hydrochloride

>  <Synonyms> (619)
N/A

>  <Target> (619)
Beta Amyloid

>  <Form> (619)
hydrochloride

>  <CAS> (619)
29479-00-3

>  <URL> (619)
http://selleckchem.com/products/tabersonine-hydrochloride.html

$$$$
S3853 Perillyl alcohol.cdx
csChFnd80/07142514352D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4227    2.0938    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4299    3.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    4.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8543    2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0950    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
    4.8615    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0718    4.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2842    3.4781    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
  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  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (620)
2302

>  <Formula> (620)
C10H16O

>  <MolWeight> (620)
152.23344

>  <Cat> (620)
S3853

>  <Name> (620)
Perillyl alcohol

>  <Synonyms> (620)
Perilla alcohol, Isocarveol

>  <Target> (620)
Ras

>  <Form> (620)
free base

>  <CAS> (620)
536-59-4

>  <URL> (620)
http://selleckchem.com/products/perillyl-alcohol.html

$$$$
S3860 Allicin.cdx
csChFnd80/07142514352D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.7322    0.8980    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    4.8638    0.1715    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105    0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    2.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1432    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    0.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3278    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5877    0.5768    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
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (621)
2303

>  <Formula> (621)
C6H10OS2

>  <MolWeight> (621)
162.273

>  <Cat> (621)
S3860

>  <Name> (621)
Allicin

>  <Synonyms> (621)
diallyl thiosulfinate

>  <Target> (621)
Fungal

>  <Form> (621)
free base

>  <CAS> (621)
539-86-6

>  <URL> (621)
http://selleckchem.com/products/allicin.html

$$$$
S3762 methylnonylketone.cdx
csChFnd80/07142514352D

 12 11  0  0  0  0  0  0  0  0999 V2000
    7.2746    0.0000    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    0.7000    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
    9.6995    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
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (622)
2305

>  <Formula> (622)
C11H22O

>  <MolWeight> (622)
170.29178

>  <Cat> (622)
S3762

>  <Name> (622)
Methylnonylketone

>  <Synonyms> (622)
2-Undecanone, IBI-246

>  <Target> (622)
Others

>  <Form> (622)
free base

>  <CAS> (622)
112-12-9

>  <URL> (622)
http://selleckchem.com/products/methylnonylketone.html

$$$$
HMPL-504(AZD6094, Volitinib).cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (623)
2308

>  <Formula> (623)
C17H15N9

>  <MolWeight> (623)
345.3613

>  <Cat> (623)
S7674

>  <Name> (623)
Savolitinib (AZD6094)

>  <Synonyms> (623)
HMPL-504, Volitinib

>  <Target> (623)
c-Met

>  <Form> (623)
free base

>  <CAS> (623)
1313725-88-0

>  <URL> (623)
http://selleckchem.com/products/hmpl-504-azd6094-volitinib.html

$$$$
Bromosporine.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (624)
2310

>  <Formula> (624)
C17H20N6O4S

>  <MolWeight> (624)
404.4435

>  <Cat> (624)
S7233

>  <Name> (624)
Bromosporine

>  <Synonyms> (624)
N/A

>  <Target> (624)
Epigenetic Reader Domain

>  <Form> (624)
free base

>  <CAS> (624)
1619994-69-2

>  <URL> (624)
http://selleckchem.com/products/bromosporine.html

$$$$
AZD1080.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (625)
2311

>  <Formula> (625)
C19H18N4O2

>  <MolWeight> (625)
334.37182

>  <Cat> (625)
S7145

>  <Name> (625)
AZD1080

>  <Synonyms> (625)
N/A

>  <Target> (625)
GSK-3

>  <Form> (625)
free base

>  <CAS> (625)
612487-72-6

>  <URL> (625)
http://selleckchem.com/products/azd1080.html

$$$$
NSC319726.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (626)
2312

>  <Formula> (626)
C11H14N4S

>  <MolWeight> (626)
234.32066

>  <Cat> (626)
S7149

>  <Name> (626)
NSC 319726

>  <Synonyms> (626)
N/A

>  <Target> (626)
p53

>  <Form> (626)
free base

>  <CAS> (626)
71555-25-4

>  <URL> (626)
http://selleckchem.com/products/nsc319726.html

$$$$
SKI II (SphK-I2).cdx
csChFnd80/07142514352D

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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (627)
2315

>  <Formula> (627)
C15H11ClN2OS

>  <MolWeight> (627)
302.77864

>  <Cat> (627)
S7176

>  <Name> (627)
SKI II

>  <Synonyms> (627)
SphK-I2

>  <Target> (627)
SPHK

>  <Form> (627)
free base

>  <CAS> (627)
312636-16-1

>  <URL> (627)
http://selleckchem.com/products/ski-ii.html

$$$$
brefeldin A.cdx
csChFnd80/07142514352D

 22 23  0  0  0  0  0  0  0  0999 V2000
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 16 12  1  0  0  0  0
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 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> (628)
2317

>  <Formula> (628)
C16H24O4

>  <MolWeight> (628)
280.35936

>  <Cat> (628)
S7046

>  <Name> (628)
Brefeldin A

>  <Synonyms> (628)
BFA, Cyanein, Decumbin

>  <Target> (628)
Antibiotics,Apoptosis related,ATPase,Autophagy,CRISPR/Cas9,Mitophagy

>  <Form> (628)
free base

>  <CAS> (628)
20350-15-6

>  <URL> (628)
http://selleckchem.com/products/brefeldin-a.html

$$$$
T0901317.cdx
csChFnd80/07142514352D

 31 32  0  0  0  0  0  0  0  0999 V2000
    0.0388    4.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1926    2.1256    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
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (629)
2318

>  <Formula> (629)
C17H12F9NO3S

>  <MolWeight> (629)
481.3327088

>  <Cat> (629)
S7076

>  <Name> (629)
T0901317

>  <Synonyms> (629)
N/A

>  <Target> (629)
Apoptosis related,FXR,Liver X Receptor,ROR

>  <Form> (629)
free base

>  <CAS> (629)
293754-55-9

>  <URL> (629)
http://selleckchem.com/products/t0901317.html

$$$$
GSK2334470.cdx
csChFnd80/07142514352D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (630)
2319

>  <Formula> (630)
C25H34N8O

>  <MolWeight> (630)
462.59046

>  <Cat> (630)
S7087

>  <Name> (630)
GSK2334470

>  <Synonyms> (630)
N/A

>  <Target> (630)
PDPK1

>  <Form> (630)
free base

>  <CAS> (630)
1227911-45-6

>  <URL> (630)
http://selleckchem.com/products/gsk2334470.html

$$$$
SC144.cdx
csChFnd80/07142514352D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (631)
2320

>  <Formula> (631)
C16H11FN6O

>  <MolWeight> (631)
322.2965432

>  <Cat> (631)
S7124

>  <Name> (631)
SC144

>  <Synonyms> (631)
N/A

>  <Target> (631)
P-gp

>  <Form> (631)
free base

>  <CAS> (631)
895158-95-9

>  <URL> (631)
http://selleckchem.com/products/sc144.html

$$$$
TIC10.cdx
csChFnd80/07142514352D

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 13  8  1  0  0  0  0
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M  END
>  <Mol_ID> (632)
2321

>  <Formula> (632)
C24H26N4O

>  <MolWeight> (632)
386.48944

>  <Cat> (632)
S7127

>  <Name> (632)
TIC10 Analogue

>  <Target> (632)
Akt

>  <Form> (632)
free base

>  <CAS> (632)
41276-02-2

>  <URL> (632)
http://selleckchem.com/products/tic10.html

$$$$
GSK525762 (I-BET-762).cdx
csChFnd80/07142514352D

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>  <Mol_ID> (633)
2322

>  <Formula> (633)
C22H22ClN5O2

>  <MolWeight> (633)
423.89538

>  <Cat> (633)
S7189

>  <Name> (633)
Molibresib (I-BET-762)

>  <Synonyms> (633)
GSK525762, GSK525762A

>  <Target> (633)
Epigenetic Reader Domain

>  <Form> (633)
free base

>  <CAS> (633)
1260907-17-2

>  <URL> (633)
http://selleckchem.com/products/i-bet-762.html

$$$$
BIO (6-bromoindirubin-3-oxime).cdx
csChFnd80/07142514352D

 22 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (634)
2323

>  <Formula> (634)
C16H10BrN3O2

>  <MolWeight> (634)
356.1735

>  <Cat> (634)
S7198

>  <Name> (634)
BIO

>  <Synonyms> (634)
GSK-3 Inhibitor IX, 6-bromoindirubin-3-oxime, 6-Bromoindirubin-3'-oxime, MLS 2052

>  <Target> (634)
Apoptosis related,CDK,GSK-3,JAK

>  <Form> (634)
free base

>  <CAS> (634)
667463-62-9

>  <URL> (634)
http://selleckchem.com/products/bio.html

$$$$
Thiamet G.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (635)
2324

>  <Formula> (635)
C9H16N2O4S

>  <MolWeight> (635)
248.29934

>  <Cat> (635)
S7213

>  <Name> (635)
Thiamet G

>  <Synonyms> (635)
N/A

>  <Target> (635)
OGA

>  <Form> (635)
free base

>  <CAS> (635)
1009816-48-1

>  <URL> (635)
http://selleckchem.com/products/thiamet-g.html

$$$$
OAC1.cdx
csChFnd80/07142514352D

 18 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (636)
2325

>  <Formula> (636)
C14H11N3O

>  <MolWeight> (636)
237.25664

>  <Cat> (636)
S7217

>  <Name> (636)
OAC1

>  <Synonyms> (636)
BAS 00287861

>  <Target> (636)
OCT

>  <Form> (636)
free base

>  <CAS> (636)
300586-90-7

>  <URL> (636)
http://selleckchem.com/products/oac1.html

$$$$
RepSox (E-616452, SJN 2511).cdx
csChFnd80/07142514352D

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>  <Mol_ID> (637)
2326

>  <Formula> (637)
C17H13N5

>  <MolWeight> (637)
287.31862

>  <Cat> (637)
S7223

>  <Name> (637)
RepSox (E-616452)

>  <Synonyms> (637)
SJN 2511,ALK5 Inhibitor II

>  <Target> (637)
TGF-beta/Smad

>  <Form> (637)
free base

>  <CAS> (637)
446859-33-2

>  <URL> (637)
http://selleckchem.com/products/repsox.html

$$$$
RGFP966.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (638)
2327

>  <Formula> (638)
C21H19FN4O

>  <MolWeight> (638)
362.4001632

>  <Cat> (638)
S7229

>  <Name> (638)
RGFP966

>  <Synonyms> (638)
N/A

>  <Target> (638)
HDAC

>  <Form> (638)
free base

>  <CAS> (638)
1396841-57-8

>  <URL> (638)
http://selleckchem.com/products/rgfp966.html

$$$$
Ferrostatin-1 (Fer-1).cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (639)
2328

>  <Formula> (639)
C15H22N2O2

>  <MolWeight> (639)
262.34738

>  <Cat> (639)
S7243

>  <Name> (639)
Ferrostatin-1 (Fer-1)

>  <Synonyms> (639)
N/A

>  <Target> (639)
Ferroptosis

>  <Form> (639)
free base

>  <CAS> (639)
347174-05-4

>  <URL> (639)
https://www.selleckchem.com/products/ferrostatin-1.html

$$$$
AZD2858.cdx
csChFnd80/07142514352D

 32 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (640)
2329

>  <Formula> (640)
C21H23N7O3S

>  <MolWeight> (640)
453.51742

>  <Cat> (640)
S7253

>  <Name> (640)
AZD2858

>  <Synonyms> (640)
N/A

>  <Target> (640)
GSK-3

>  <Form> (640)
free base

>  <CAS> (640)
486424-20-8

>  <URL> (640)
http://selleckchem.com/products/azd2858.html

$$$$
¦Â-Lapachone (ARQ-501).cdx
csChFnd80/07142514352D

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>  <Mol_ID> (641)
2330

>  <Formula> (641)
C15H14O3

>  <MolWeight> (641)
242.26986

>  <Cat> (641)
S7261

>  <Name> (641)
Beta-Lapachone

>  <Synonyms> (641)
¦Â-Lapachone, ARQ-501

>  <Target> (641)
Topoisomerase

>  <Form> (641)
free base

>  <CAS> (641)
4707-32-8

>  <URL> (641)
http://selleckchem.com/products/beta-lapachone.html

$$$$
AZD1981.cdx
csChFnd80/07142514352D

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    9.0623    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6929    3.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8596    1.2661    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
  9 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
  7 15  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
 17 19  2  0  0  0  0
 15 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
M  END
>  <Mol_ID> (642)
2334

>  <Formula> (642)
C19H17ClN2O3S

>  <MolWeight> (642)
388.86788

>  <Cat> (642)
S7263

>  <Name> (642)
AZD1981

>  <Synonyms> (642)
N/A

>  <Target> (642)
GPR

>  <Form> (642)
free base

>  <CAS> (642)
802904-66-1

>  <URL> (642)
http://selleckchem.com/products/azd1981.html

$$$$
CZC24832.cdx
csChFnd80/07142514352D

 25 27  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    0.7000    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
    2.4249    2.8000    0.0000 S   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
    3.1249    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.5000    0.0000 N   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
    0.0000    5.6000    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
    1.2124    6.3000    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    2.8000    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
    8.4870    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
   11.0310    2.3674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    4.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    3.5000    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
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  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
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 20  8  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  2  0  0  0  0
 20 19  2  0  0  0  0
  8 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (643)
2335

>  <Formula> (643)
C15H17FN6O2S

>  <MolWeight> (643)
364.3978832

>  <Cat> (643)
S7018

>  <Name> (643)
CZC24832

>  <Synonyms> (643)
N/A

>  <Target> (643)
PI3K

>  <Form> (643)
free base

>  <CAS> (643)
1159824-67-5

>  <URL> (643)
http://selleckchem.com/products/czc24832.html

$$$$
SGI-1027.cdx
csChFnd80/07142514352D

 35 39  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
    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    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
    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
    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
    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
    4.8497    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 N   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
   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 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
   12.1244    4.9000    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
   14.5492    4.9000    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
   15.7617    2.8000    0.0000 N   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
   18.1865    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    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
  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
  4 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
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 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
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 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
 30 35  1  0  0  0  0
M  END
>  <Mol_ID> (644)
2336

>  <Formula> (644)
C27H23N7O

>  <MolWeight> (644)
461.51782

>  <Cat> (644)
S7276

>  <Name> (644)
SGI-1027

>  <Synonyms> (644)
DNA Methyltransferase Inhibitor II

>  <Target> (644)
Apoptosis related,DNA Methyltransferase

>  <Form> (644)
free base

>  <CAS> (644)
1020149-73-8

>  <URL> (644)
http://selleckchem.com/products/sgi-1027.html

$$$$
SRPIN340.cdx
csChFnd80/07142514352D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.1876    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    8.4000    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
  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
  4 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
 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
  6 22  1  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
M  END
>  <Mol_ID> (645)
2337

>  <Formula> (645)
C18H18F3N3O

>  <MolWeight> (645)
349.3502296

>  <Cat> (645)
S7270

>  <Name> (645)
SRPIN340

>  <Synonyms> (645)
N/A

>  <Target> (645)
Serine/threonin kinase

>  <Form> (645)
free base

>  <CAS> (645)
218156-96-8

>  <URL> (645)
http://selleckchem.com/products/srpin340.html

$$$$
Golgicide A.cdx
csChFnd80/07142514352D

 23 26  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
    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    2.8000    0.0000 C   0  0  3  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
    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
    4.8497    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  1  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
    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
    7.2746    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587    6.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969    5.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583    3.6306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    5.7229    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
  5  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 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  9 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
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 12  1  0  0  0  0
 12 22  1  1  0  0  0
 11 23  1  1  0  0  0
M  END
>  <Mol_ID> (646)
2338

>  <Formula> (646)
C17H14F2N2

>  <MolWeight> (646)
284.3032664

>  <Cat> (646)
S7266

>  <Name> (646)
Golgicide A

>  <Synonyms> (646)
N/A

>  <Target> (646)
ATPase

>  <Form> (646)
free base

>  <CAS> (646)
1139889-93-2

>  <URL> (646)
http://selleckchem.com/products/golgicide-a.html

$$$$
EHop-016.cdx
csChFnd80/07142514352D

 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
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free base

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1380432-32-5

>  <URL> (647)
http://selleckchem.com/products/ehop-016.html

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KPT-185.cdx
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CRM1

>  <Form> (648)
free base

>  <CAS> (648)
1333151-73-7

>  <URL> (648)
http://selleckchem.com/products/kpt-185.html

$$$$
KPT-276.cdx
csChFnd80/07142514352D

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N/A

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CRM1

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free base

>  <CAS> (649)
1421919-75-6

>  <URL> (649)
http://selleckchem.com/products/kpt-276.html

$$$$
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free base

>  <CAS> (650)
1221485-83-1

>  <URL> (650)
http://selleckchem.com/products/skepinone-l.html

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   12.0906    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0661    1.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468    0.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5432    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
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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
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 13 15  1  0  0  0  0
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 17 20  1  0  0  0  0
  8 21  1  0  0  0  0
  7 22  2  0  0  0  0
  7 23  2  0  0  0  0
M  END
>  <Mol_ID> (651)
2365

>  <Formula> (651)
C14H13N3O5S

>  <MolWeight> (651)
335.33512

>  <Cat> (651)
S4398

>  <Name> (651)
Isoxicam

>  <Synonyms> (651)
N/A

>  <Target> (651)
Others

>  <Form> (651)
Free Base

>  <CAS> (651)
34552-84-6

>  <URL> (651)
http://www.selleckchem.com/products/isoxicam.html

$$$$
mepiroxol.cdx
csChFnd80/07142514352D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4462    0.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    2.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    2.7997    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    4.1995    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6692    0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859    0.7398    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
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (652)
2367

>  <Formula> (652)
C6H7NO2

>  <MolWeight> (652)
125.12528

>  <Cat> (652)
S4333

>  <Name> (652)
Mepiroxol

>  <Synonyms> (652)
N/A

>  <Target> (652)
Dehydrogenase

>  <Form> (652)
Free Base

>  <CAS> (652)
6968-72-5

>  <URL> (652)
http://www.selleckchem.com/products/mepiroxol.html

$$$$
nialamide.cdx
csChFnd80/07142514352D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8783    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8783    3.4927    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  1  0  0  0  0
  7  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
 13 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
M  END
>  <Mol_ID> (653)
2373

>  <Formula> (653)
C16H18N4O2

>  <MolWeight> (653)
298.33972

>  <Cat> (653)
S4342

>  <Name> (653)
Nialamide

>  <Synonyms> (653)
N/A

>  <Target> (653)
MAO

>  <Form> (653)
Free Base

>  <CAS> (653)
51-12-7

>  <URL> (653)
http://www.selleckchem.com/products/nialamide.html

$$$$
nifenazone.cdx
csChFnd80/07142514352D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.9350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801    5.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488    5.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    6.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9164    7.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2082    8.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7438    4.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7169    3.9773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2365    6.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1045    3.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9825    4.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6726    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8502    1.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4191    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8114    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6380    1.1313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0649    2.4116    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  1  1  0  0  0  0
  5  6  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 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
 14 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
M  END
>  <Mol_ID> (654)
2374

>  <Formula> (654)
C17H16N4O2

>  <MolWeight> (654)
308.33454

>  <Cat> (654)
S4401

>  <Name> (654)
Nifenazone

>  <Synonyms> (654)
N/A

>  <Target> (654)
Others

>  <Form> (654)
Free Base

>  <CAS> (654)
2139-47-1

>  <URL> (654)
http://www.selleckchem.com/products/nifenazone.html

$$$$
procodazole.cdx
csChFnd80/07142514352D

 14 15  0  0  0  0  0  0  0  0999 V2000
    6.9572    2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5843    0.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5664    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9215    0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2945    1.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3123    2.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7891    3.1188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6942    2.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1856    0.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448    2.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471    1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977    2.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6460    3.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0281    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  2  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (655)
2381

>  <Formula> (655)
C10H10N2O2

>  <MolWeight> (655)
190.1986

>  <Cat> (655)
S4408

>  <Name> (655)
Procodazole

>  <Synonyms> (655)
Propazol, 2-Benzimidazolepropionic acid, 3-(1H-benzimidazole-2) propanoic acid

>  <Target> (655)
Antiviral,Bacterial

>  <Form> (655)
Free Base

>  <CAS> (655)
23249-97-0

>  <URL> (655)
http://www.selleckchem.com/products/procodazole.html

$$$$
SodiuM 4-aMinohippurate hydrate.cdx
csChFnd80/07142514352D

 15 14  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
    1.2124    2.1000    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    2.1000    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    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   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
    6.0622    2.1000    0.0000 N   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
    7.2746    1.4000    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
    8.1247    3.4523    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7805    1.5642    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
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  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
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (656)
2384

>  <Formula> (656)
C9H9N2NaO3

>  <MolWeight> (656)
216.16913

>  <Cat> (656)
S4414

>  <Name> (656)
Sodium 4-aminohippurate

>  <Synonyms> (656)
Aminohippurate sodium

>  <Target> (656)
Others

>  <Form> (656)
Sodium

>  <CAS> (656)
94-16-6

>  <URL> (656)
https://www.selleckchem.com/products/sodium-4-aminohippurate.html

$$$$
RVX-208(RVX-000222).cdx
csChFnd80/07142514352D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    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    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    6.3000    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
   12.1244    7.0000    0.0000 O   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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>  <Formula> (657)
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>  <Name> (657)
Apabetalone (RVX-208)

>  <Synonyms> (657)
RVX-000222

>  <Target> (657)
Epigenetic Reader Domain

>  <Form> (657)
free base

>  <CAS> (657)
1044870-39-4

>  <URL> (657)
http://selleckchem.com/products/rvx-208.html

$$$$
XL019.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (658)
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>  <Formula> (658)
C25H28N6O2

>  <MolWeight> (658)
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>  <Cat> (658)
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>  <Name> (658)
XL019

>  <Synonyms> (658)
N/A

>  <Target> (658)
JAK

>  <Form> (658)
free base

>  <CAS> (658)
945755-56-6

>  <URL> (658)
http://selleckchem.com/products/xl019.html

$$$$
SSR128129E (SSR).cdx
csChFnd80/07142514352D

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>  <Mol_ID> (659)
2394

>  <Formula> (659)
C18H15N2NaO4

>  <MolWeight> (659)
346.31247

>  <Cat> (659)
S7167

>  <Name> (659)
SSR128129E

>  <Synonyms> (659)
SSR

>  <Target> (659)
FGFR

>  <Form> (659)
free base

>  <CAS> (659)
848318-25-2

>  <URL> (659)
http://selleckchem.com/products/ssr128129e.html

$$$$
Tasisulam (LY573636).cdx
csChFnd80/07142514352D

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2396

>  <Formula> (660)
C11H6BrCl2NO3S2

>  <MolWeight> (660)
415.11024

>  <Cat> (660)
S7326

>  <Name> (660)
Tasisulam

>  <Synonyms> (660)
LY573636

>  <Target> (660)
Caspase

>  <Form> (660)
free base

>  <CAS> (660)
519055-62-0

>  <URL> (660)
http://selleckchem.com/products/tasisulam.html

$$$$
GSK2606414.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (661)
2398

>  <Formula> (661)
C24H20F3N5O

>  <MolWeight> (661)
451.4437096

>  <Cat> (661)
S7307

>  <Name> (661)
GSK2606414

>  <Synonyms> (661)
N/A

>  <Target> (661)
Apoptosis related,Autophagy,PERK

>  <Form> (661)
free base

>  <CAS> (661)
1337531-36-8

>  <URL> (661)
http://selleckchem.com/products/gsk2606414.html

$$$$
JIB04 (NSC693627).cdx
csChFnd80/07142514352D

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    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 14  8  1  0  0  0  0
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 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (662)
2399

>  <Formula> (662)
C17H13ClN4

>  <MolWeight> (662)
308.76492

>  <Cat> (662)
S7281

>  <Name> (662)
JIB-04

>  <Synonyms> (662)
NSC 693627

>  <Target> (662)
Apoptosis related,Histone Demethylase,JMJD

>  <Form> (662)
free base

>  <CAS> (662)
199596-05-9

>  <URL> (662)
http://selleckchem.com/products/jib-04.html

$$$$
AVL-292.cdx
csChFnd80/07142514352D

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   14.5492    2.8000    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
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
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M  END
>  <Mol_ID> (663)
2401

>  <Formula> (663)
C22H22FN5O3

>  <MolWeight> (663)
423.4401832

>  <Cat> (663)
S7173

>  <Name> (663)
Spebrutinib (CC-292)

>  <Synonyms> (663)
AVL-292

>  <Target> (663)
BTK

>  <Form> (663)
free base

>  <CAS> (663)
1202757-89-8

>  <URL> (663)
http://selleckchem.com/products/avl-292.html

$$$$
Mdivi-1.cdx
csChFnd80/07142514352D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6495    0.0142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    0.7213    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  1  0  0  0  0
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  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
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 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
 18 19  1  0  0  0  0
 16 18  1  0  0  0  0
 15 20  1  0  0  0  0
 13 21  1  0  0  0  0
  3 12  1  0  0  0  0
  2 22  1  0  0  0  0
M  END
>  <Mol_ID> (664)
2402

>  <Formula> (664)
C15H10Cl2N2O2S

>  <MolWeight> (664)
353.2231

>  <Cat> (664)
S7162

>  <Name> (664)
Mdivi-1

>  <Synonyms> (664)
Mitochondrial division inhibitor 1

>  <Target> (664)
Apoptosis related,Dynamin,Mitophagy

>  <Form> (664)
free base

>  <CAS> (664)
338967-87-6

>  <URL> (664)
http://selleckchem.com/products/mdivi-1.html

$$$$
AZ191.cdx
csChFnd80/07142514352D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (665)
2403

>  <Formula> (665)
C24H27N7O

>  <MolWeight> (665)
429.51748

>  <Cat> (665)
S7338

>  <Name> (665)
AZ191

>  <Synonyms> (665)
N/A

>  <Target> (665)
DYRK

>  <Form> (665)
free base

>  <CAS> (665)
1594092-37-1

>  <URL> (665)
http://selleckchem.com/products/az191.html

$$$$
JSH-23.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (666)
2406

>  <Formula> (666)
C16H20N2

>  <MolWeight> (666)
240.3434

>  <Cat> (666)
S7351

>  <Name> (666)
JSH-23

>  <Synonyms> (666)
N/A

>  <Target> (666)
NF-¦ÊB

>  <Form> (666)
free base

>  <CAS> (666)
749886-87-1

>  <URL> (666)
http://selleckchem.com/products/jsh-23.html

$$$$
RG2833 (RGFP109).cdx
csChFnd80/07142514352D

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300801-52-9

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C16H14N2O4

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ID-8

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N/A

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DYRK

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free base

>  <CAS> (671)
147591-46-6

>  <URL> (671)
http://selleckchem.com/products/id-8.html

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KPT-330.cdx
csChFnd80/07142514352D

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2414

>  <Formula> (672)
C17H11F6N7O

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443.3059592

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S7252

>  <Name> (672)
Selinexor (KPT-330)

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ATG-010

>  <Target> (672)
CRM1

>  <Form> (672)
free base

>  <CAS> (672)
1393477-72-9

>  <URL> (672)
http://selleckchem.com/products/kpt-330.html

$$$$
Caffeic acid phenethyl ester(CAPE).cdx
csChFnd80/07142514352D

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>  <Mol_ID> (673)
2416

>  <Formula> (673)
C17H16O4

>  <MolWeight> (673)
284.30654

>  <Cat> (673)
S7414

>  <Name> (673)
Caffeic Acid Phenethyl Ester

>  <Synonyms> (673)
CAPE, Phenylethyl Caffeate

>  <Target> (673)
NF-¦ÊB

>  <Form> (673)
free base

>  <CAS> (673)
104594-70-9

>  <URL> (673)
http://selleckchem.com/products/caffeic-acid-phenethyl-ester.html

$$$$
LGK-974.cdx
csChFnd80/07142514352D

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2417

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C23H20N6O

>  <MolWeight> (674)
396.4445

>  <Cat> (674)
S7143

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LGK-974

>  <Synonyms> (674)
NVP-LGK974, WNT974

>  <Target> (674)
PORCN

>  <Form> (674)
free base

>  <CAS> (674)
1243244-14-5

>  <URL> (674)
http://selleckchem.com/products/lgk-974.html

$$$$
LM-3067 4¦Ì8C.cdx
csChFnd80/07142514352D

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2419

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C11H8O4

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204.17882

>  <Cat> (675)
S7272

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4¦Ì8C

>  <Synonyms> (675)
IRE1 Inhibitor III

>  <Target> (675)
IRE1

>  <Form> (675)
free base

>  <CAS> (675)
14003-96-4

>  <URL> (675)
http://selleckchem.com/products/4u8c.html

$$$$
AZ20.cdx
csChFnd80/07142514352D

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http://selleckchem.com/products/az20.html

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BTK

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free base

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1202759-32-7

>  <URL> (677)
http://selleckchem.com/products/cnx-774.html

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IWP-L6

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Porcn Inhibitor III

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PORCN

>  <Form> (678)
free base

>  <CAS> (678)
1427782-89-5

>  <URL> (678)
http://selleckchem.com/products/iwp-l6.html

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1232416-25-9

>  <URL> (679)
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free base

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487021-52-3

>  <URL> (680)
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N/A

>  <Target> (681)
TGF-beta/Smad

>  <Form> (681)
free base

>  <CAS> (681)
1431985-92-0

>  <URL> (681)
http://selleckchem.com/products/k02288.html

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AdipoRon.cdx
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>  <Formula> (682)
C27H28N2O3

>  <MolWeight> (682)
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>  <Cat> (682)
S7365

>  <Name> (682)
AdipoRon

>  <Synonyms> (682)
SC-396658

>  <Target> (682)
AdipoR

>  <Form> (682)
free base

>  <CAS> (682)
924416-43-3

>  <URL> (682)
http://selleckchem.com/products/AdipoRon.html

$$$$
GSK2656157.cdx
csChFnd80/07142514352D

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C23H21FN6O

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>  <Name> (683)
GSK2656157

>  <Synonyms> (683)
N/A

>  <Target> (683)
Apoptosis related,Autophagy,PERK

>  <Form> (683)
free base

>  <CAS> (683)
1337532-29-2

>  <URL> (683)
http://selleckchem.com/products/gsk2656157.html

$$$$
MK8745.cdx
csChFnd80/07142514352D

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N/A

>  <Target> (684)
Aurora Kinase

>  <Form> (684)
free base

>  <CAS> (684)
885325-71-3

>  <URL> (684)
http://selleckchem.com/products/mk-8745.html

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M  END
>  <Mol_ID> (685)
2430

>  <Formula> (685)
C17H18N2

>  <MolWeight> (685)
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S7447

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ZLN005

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N/A

>  <Target> (685)
PGC-1¦Á

>  <Form> (685)
free base

>  <CAS> (685)
49671-76-3

>  <URL> (685)
http://selleckchem.com/products/ZLN005.html

$$$$
FLI-06.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (686)
2432

>  <Formula> (686)
C25H30N2O5

>  <MolWeight> (686)
438.5161

>  <Cat> (686)
S7399

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FLI-06

>  <Synonyms> (686)
N/A

>  <Target> (686)
Notch

>  <Form> (686)
free base

>  <CAS> (686)
313967-18-9

>  <URL> (686)
http://selleckchem.com/products/fli-06.html

$$$$
Atglistatin.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (687)
2434

>  <Formula> (687)
C17H21N3O

>  <MolWeight> (687)
283.36814

>  <Cat> (687)
S7364

>  <Name> (687)
Atglistatin

>  <Synonyms> (687)
N/A

>  <Target> (687)
Lipase

>  <Form> (687)
free base

>  <CAS> (687)
1469924-27-3

>  <URL> (687)
http://selleckchem.com/products/atglistatin.html

$$$$
LM-3244 FH1 (BRD-K4477).cdx
csChFnd80/07142514352D

 21 22  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (688)
2435

>  <Formula> (688)
C17H18N2O2

>  <MolWeight> (688)
282.33702

>  <Cat> (688)
S7450

>  <Name> (688)
FH1 (BRD-K4477)

>  <Synonyms> (688)
NSC 12407

>  <Target> (688)
Others

>  <Form> (688)
free base

>  <CAS> (688)
2719-05-3

>  <URL> (688)
http://selleckchem.com/products/fh1-brd-k4477.html

$$$$
LM-3229 ME 0328.cdx
csChFnd80/07142514352D

 24 26  0  0  0  0  0  0  0  0999 V2000
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2436

>  <Formula> (689)
C19H19N3O2

>  <MolWeight> (689)
321.37306

>  <Cat> (689)
S7438

>  <Name> (689)
ME0328

>  <Synonyms> (689)
N/A

>  <Target> (689)
PARP

>  <Form> (689)
free base

>  <CAS> (689)
1445251-22-8

>  <URL> (689)
http://selleckchem.com/products/me0328.html

$$$$
E-64d(Aloxistatin,Loxistatin£©.cdx
csChFnd80/07142514352D

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Aloxistatin (E64d)

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E-64d

>  <Target> (690)
COVID-19,Cysteine Protease

>  <Form> (690)
free base

>  <CAS> (690)
88321-09-9

>  <URL> (690)
http://selleckchem.com/products/Aloxistatin.html

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C19H12ClNO6S

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S7460

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BTB06584

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N/A

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ATPase

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free base

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219793-45-0

>  <URL> (691)
http://selleckchem.com/products/btb06584.html

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NSC697923

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N/A

>  <Target> (692)
E2 conjugating

>  <Form> (692)
free base

>  <CAS> (692)
343351-67-7

>  <URL> (692)
http://selleckchem.com/products/nsc697923.html

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N/A

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BMI-1

>  <Form> (693)
Free Base

>  <CAS> (693)
315704-66-6

>  <URL> (693)
http://selleckchem.com/products/ptc-209.html

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CK-636

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Actin,Microtubule Associated

>  <Form> (694)
free base

>  <CAS> (694)
442632-72-6

>  <URL> (694)
http://selleckchem.com/products/ck-636.html

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UNC669

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Epigenetic Reader Domain

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free base

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1314241-44-5

>  <URL> (695)
http://selleckchem.com/products/unc669.html

$$$$
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DNA/RNA Synthesis

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free base

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6960-45-8

>  <URL> (696)
http://selleckchem.com/products/crt0044876.html

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SKLB1002

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VEGFR

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free base

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1225451-84-2

>  <URL> (697)
http://selleckchem.com/products/sklb1002.html

$$$$
1-Azakenpaullone.cdx
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1-Azakenpaullone

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1-Akp

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GSK-3

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free base

>  <CAS> (698)
676596-65-9

>  <URL> (698)
http://selleckchem.com/products/1-azakenpaullone.html

$$$$
FPH1 (BRD-6125).cdx
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free base

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708219-39-0

>  <URL> (699)
http://selleckchem.com/products/fph1-brd-6125.html

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>  <URL> (700)
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VGX-1027.cdx
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Immunology & Inflammation related

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free base

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6501-72-0

>  <URL> (701)
http://selleckchem.com/products/vgx-1027.html

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Nexturastat A

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N/A

>  <Target> (702)
HDAC

>  <Form> (702)
free base

>  <CAS> (702)
1403783-31-2

>  <URL> (702)
http://selleckchem.com/products/nexturastat-a.html

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>  <Formula> (703)
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N/A

>  <Target> (703)
Dehydrogenase

>  <Form> (703)
free base

>  <CAS> (703)
1432660-47-3

>  <URL> (703)
http://selleckchem.com/products/agi-6780.html

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csChFnd80/07142514352D

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PDHK

>  <Form> (704)
free base

>  <CAS> (704)
252017-04-2

>  <URL> (704)
http://selleckchem.com/products/azd7545.html

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M  END
>  <Mol_ID> (705)
2458

>  <Formula> (705)
C19H17N3O3

>  <MolWeight> (705)
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>  <Cat> (705)
S7509

>  <Name> (705)
ML167

>  <Synonyms> (705)
CID 44968231

>  <Target> (705)
CDK

>  <Form> (705)
free base

>  <CAS> (705)
1285702-20-6

>  <URL> (705)
http://selleckchem.com/products/ml167.html

$$$$
ML347.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (706)
2459

>  <Formula> (706)
C22H16N4O

>  <MolWeight> (706)
352.38864

>  <Cat> (706)
S7148

>  <Name> (706)
ML347

>  <Synonyms> (706)
LDN-193719

>  <Target> (706)
TGF-beta/Smad

>  <Form> (706)
free base

>  <CAS> (706)
1062368-49-3

>  <URL> (706)
http://selleckchem.com/products/ml347.html

$$$$
VER-49009.cdx
csChFnd80/07142514352D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (707)
2460

>  <Formula> (707)
C19H18ClN3O4

>  <MolWeight> (707)
387.81692

>  <Cat> (707)
S7458

>  <Name> (707)
VER-49009

>  <Synonyms> (707)
CCT0129397

>  <Target> (707)
HSP (HSP90)

>  <Form> (707)
free base

>  <CAS> (707)
940289-57-6

>  <URL> (707)
http://selleckchem.com/products/ver-49009.html

$$$$
GS-9973.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (708)
2461

>  <Formula> (708)
C23H21N7O

>  <MolWeight> (708)
411.45914

>  <Cat> (708)
S7523

>  <Name> (708)
Entospletinib (GS-9973)

>  <Synonyms> (708)
N/A

>  <Target> (708)
Syk

>  <Form> (708)
free base

>  <CAS> (708)
1229208-44-9

>  <URL> (708)
http://selleckchem.com/products/gs-9973.html

$$$$
K-Ras(G12C) inhibitor 6.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (709)
2462

>  <Formula> (709)
C17H22Cl2N2O3S

>  <MolWeight> (709)
405.33918

>  <Cat> (709)
S7333

>  <Name> (709)
K-Ras(G12C) inhibitor 6

>  <Synonyms> (709)
N/A

>  <Target> (709)
Ras

>  <Form> (709)
free base

>  <CAS> (709)
2060530-16-5

>  <URL> (709)
http://selleckchem.com/products/k-ras-g12c-inhibitor-6.html

$$$$
DMH1.cdx
csChFnd80/07142514352D

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   13.4085    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3452    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9126    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
 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
 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
 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  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (710)
2463

>  <Formula> (710)
C24H20N4O

>  <MolWeight> (710)
380.4418

>  <Cat> (710)
S7146

>  <Name> (710)
DMH1

>  <Synonyms> (710)
N/A

>  <Target> (710)
Autophagy,TGF-beta/Smad

>  <Form> (710)
free base

>  <CAS> (710)
1206711-16-1

>  <URL> (710)
http://selleckchem.com/products/dmh1.html

$$$$
LDN-212854.cdx
csChFnd80/07142514352D

 31 36  0  0  0  0  0  0  0  0999 V2000
    7.2578    5.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.8224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    5.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    6.2551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4453    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5085    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9411    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3105    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2473    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8147    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6167    0.7493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5535    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7514    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6247    6.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165   10.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.0127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.9200    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
 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
 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
 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  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 26  1  0  0  0  0
M  END
>  <Mol_ID> (711)
2464

>  <Formula> (711)
C25H22N6

>  <MolWeight> (711)
406.48238

>  <Cat> (711)
S7147

>  <Name> (711)
LDN-212854

>  <Synonyms> (711)
BMP Inhibitor III

>  <Target> (711)
TGF-beta/Smad

>  <Form> (711)
free base

>  <CAS> (711)
1432597-26-6

>  <URL> (711)
http://selleckchem.com/products/ldn-212854.html

$$$$
CGP 57380.cdx
csChFnd80/07142514352D

 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> (712)
2466

>  <Formula> (712)
C11H9FN6

>  <MolWeight> (712)
244.2277632

>  <Cat> (712)
S7421

>  <Name> (712)
CGP 57380

>  <Synonyms> (712)
N/A

>  <Target> (712)
Apoptosis related,MNK,Wnt/beta-catenin

>  <Form> (712)
free base

>  <CAS> (712)
522629-08-9

>  <URL> (712)
http://selleckchem.com/products/cgp57380.html

$$$$
E-64c (Loxistatin Acid).cdx
csChFnd80/07142514352D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.8438    2.7995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4259    2.7995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1370    4.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2688    2.7998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    0.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4810    2.0999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4810    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2686    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9059    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9059    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4811    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1183    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3308    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5432    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3308    2.1000    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  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  0  0  0  0
 10 11  1  1  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
 15 17  1  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
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (713)
2467

>  <Formula> (713)
C15H26N2O5

>  <MolWeight> (713)
314.37734

>  <Cat> (713)
S7392

>  <Name> (713)
Loxistatin Acid (E-64C)

>  <Synonyms> (713)
NSC 694279, EP 475

>  <Target> (713)
COVID-19,Cysteine Protease

>  <Form> (713)
free base

>  <CAS> (713)
76684-89-4

>  <URL> (713)
http://selleckchem.com/products/loxistatin-acid-e-64c.html

$$$$
Dimethyloxalylglycine (DMOG).cdx
csChFnd80/07142514352D

 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> (714)
2468

>  <Formula> (714)
C6H9NO5

>  <MolWeight> (714)
175.13936

>  <Cat> (714)
S7483

>  <Name> (714)
DMOG

>  <Synonyms> (714)
Dimethyloxalylglycine

>  <Target> (714)
Autophagy,HIF,Hydroxylase

>  <Form> (714)
free base

>  <CAS> (714)
89464-63-1

>  <URL> (714)
http://selleckchem.com/products/dmog.html

$$$$
NMS-E973.cdx
csChFnd80/07142514352D

 33 36  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    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
    3.6373    0.0000    0.0000 O   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    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
    4.8497    6.3000    0.0000 C   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
    2.4249    6.3000    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
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7660    2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5722    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    5.9087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7493    6.8950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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2470

>  <Formula> (715)
C22H22N4O7

>  <MolWeight> (715)
454.43268

>  <Cat> (715)
S7282

>  <Name> (715)
NMS-E973

>  <Synonyms> (715)
N/A

>  <Target> (715)
HSP (HSP90)

>  <Form> (715)
free base

>  <CAS> (715)
1253584-84-7

>  <URL> (715)
http://selleckchem.com/products/nms-e973.html

$$$$
OG-L002.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (716)
2471

>  <Formula> (716)
C15H15NO

>  <MolWeight> (716)
225.2857

>  <Cat> (716)
S7237

>  <Name> (716)
OG-L002

>  <Synonyms> (716)
N/A

>  <Target> (716)
Histone Demethylase,LSD1

>  <Form> (716)
free base

>  <CAS> (716)
1357302-64-7

>  <URL> (716)
http://selleckchem.com/products/og-l002.html

$$$$
C646.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (717)
2472

>  <Formula> (717)
C24H19N3O6

>  <MolWeight> (717)
445.42416

>  <Cat> (717)
S7152

>  <Name> (717)
C646

>  <Synonyms> (717)
N/A

>  <Target> (717)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Histone Acetyltransferase

>  <Form> (717)
free base

>  <CAS> (717)
328968-36-1

>  <URL> (717)
http://selleckchem.com/products/c646.html

$$$$
LM-3282 MPI-0479605.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (718)
2475

>  <Formula> (718)
C22H29N7O

>  <MolWeight> (718)
407.51196

>  <Cat> (718)
S7488

>  <Name> (718)
MPI-0479605

>  <Synonyms> (718)
N/A

>  <Target> (718)
MPS1

>  <Form> (718)
free base

>  <CAS> (718)
1246529-32-7

>  <URL> (718)
http://selleckchem.com/products/mpi-0479605.html

$$$$
GNF-5.cdx
csChFnd80/07142514352D

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>  <Formula> (719)
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>  <Cat> (719)
S7526

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GNF-5

>  <Synonyms> (719)
N/A

>  <Target> (719)
Bcr-Abl

>  <Form> (719)
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M  END
>  <Mol_ID> (724)
2486

>  <Formula> (724)
C22H26FN3O2

>  <MolWeight> (724)
383.4591432

>  <Cat> (724)
S7215

>  <Name> (724)
Losmapimod (GW856553X)

>  <Synonyms> (724)
GW856553, GSK-AHAB

>  <Target> (724)
Apoptosis related,Autophagy,p38 MAPK

>  <Form> (724)
free base

>  <CAS> (724)
585543-15-3

>  <URL> (724)
http://selleckchem.com/products/losmapimod-gw856553x.html

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GNE-0877.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (725)
2488

>  <Formula> (725)
C14H16F3N7

>  <MolWeight> (725)
339.3189496

>  <Cat> (725)
S7367

>  <Name> (725)
GNE-0877

>  <Synonyms> (725)
DNL201

>  <Target> (725)
LRRK2

>  <Form> (725)
free base

>  <CAS> (725)
1374828-69-9

>  <URL> (725)
http://selleckchem.com/products/gne-0877.html

$$$$
IOX1.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (726)
2490

>  <Formula> (726)
C10H7NO3

>  <MolWeight> (726)
189.16748

>  <Cat> (726)
S7234

>  <Name> (726)
IOX1

>  <Synonyms> (726)
N/A

>  <Target> (726)
Histone Demethylase,JMJD

>  <Form> (726)
free base

>  <CAS> (726)
5852-78-8

>  <URL> (726)
http://selleckchem.com/products/iox1.html

$$$$
VER-50589.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (727)
2492

>  <Formula> (727)
C19H17ClN2O5

>  <MolWeight> (727)
388.80168

>  <Cat> (727)
S7459

>  <Name> (727)
VER-50589

>  <Synonyms> (727)
N/A

>  <Target> (727)
HSP (HSP90)

>  <Form> (727)
free base

>  <CAS> (727)
747413-08-7

>  <URL> (727)
http://selleckchem.com/products/ver-50589.html

$$$$
UNC2881.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (728)
2495

>  <Formula> (728)
C25H33N7O2

>  <MolWeight> (728)
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>  <Cat> (728)
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>  <Name> (728)
UNC2881

>  <Synonyms> (728)
N/A

>  <Target> (728)
Axl,Mertk,Tyro3

>  <Form> (728)
free base

>  <CAS> (728)
1493764-08-1

>  <URL> (728)
http://selleckchem.com/products/unc2881.html

$$$$
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 13  8  1  0  0  0  0
 10 14  1  1  0  0  0
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 19  7  1  0  0  0  0
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 25 21  1  0  0  0  0
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M  END
>  <Mol_ID> (729)
2497

>  <Formula> (729)
C21H21N3O2S

>  <MolWeight> (729)
379.47534

>  <Cat> (729)
S7104

>  <Name> (729)
AZD1208

>  <Synonyms> (729)
N/A

>  <Target> (729)
Apoptosis related,Autophagy,Pim

>  <Form> (729)
free base

>  <CAS> (729)
1204144-28-4

>  <URL> (729)
http://selleckchem.com/products/azd-1208.html

$$$$
INH1.cdx
csChFnd80/07142514352D

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   10.2099    1.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (730)
2498

>  <Formula> (730)
C18H16N2OS

>  <MolWeight> (730)
308.39744

>  <Cat> (730)
S7493

>  <Name> (730)
INH1

>  <Synonyms> (730)
IBT 13131

>  <Target> (730)
Microtubule Associated

>  <Form> (730)
free base

>  <CAS> (730)
313553-47-8

>  <URL> (730)
http://selleckchem.com/products/inh1.html

$$$$
CX-6258 HCl .cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (731)
2500

>  <Formula> (731)
C26H25Cl2N3O3

>  <MolWeight> (731)
498.401

>  <Cat> (731)
S7041

>  <Name> (731)
CX-6258 HCl

>  <Synonyms> (731)
N/A

>  <Target> (731)
Pim

>  <Form> (731)
Hydrochloride

>  <CAS> (731)
1353859-00-3

>  <URL> (731)
http://selleckchem.com/products/CX-6258.html

$$$$
EMD 1214063.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (732)
2502

>  <Formula> (732)
C29H28N6O2

>  <MolWeight> (732)
492.57162

>  <Cat> (732)
S7067

>  <Name> (732)
Tepotinib (EMD 1214063)

>  <Synonyms> (732)
MSC2156119

>  <Target> (732)
Autophagy,c-Met

>  <Form> (732)
free base

>  <CAS> (732)
1100598-32-0

>  <URL> (732)
http://selleckchem.com/products/emd-1214063.html

$$$$
LDC000067.cdx
csChFnd80/07142514352D

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M  END
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>  <Formula> (733)
C18H18N4O3S

>  <MolWeight> (733)
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>  <Cat> (733)
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LDC000067

>  <Synonyms> (733)
LDC067

>  <Target> (733)
CDK

>  <Form> (733)
free base

>  <CAS> (733)
1073485-20-7

>  <URL> (733)
http://selleckchem.com/products/ldc000067.html

$$$$
FPH2 (BRD-9424).cdx
csChFnd80/07142514352D

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2504

>  <Formula> (734)
C14H16ClN5O2S

>  <MolWeight> (734)
353.82714

>  <Cat> (734)
S7452

>  <Name> (734)
FPH2 (BRD-9424)

>  <Synonyms> (734)
N/A

>  <Target> (734)
Others

>  <Form> (734)
free base

>  <CAS> (734)
957485-64-2

>  <URL> (734)
http://selleckchem.com/products/fph2-brd-9424.html

$$$$
XMD8-92.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (735)
2505

>  <Formula> (735)
C26H30N6O3

>  <MolWeight> (735)
474.5548

>  <Cat> (735)
S7525

>  <Name> (735)
XMD8-92

>  <Synonyms> (735)
N/A

>  <Target> (735)
Epigenetic Reader Domain,ERK

>  <Form> (735)
free base

>  <CAS> (735)
1234480-50-2

>  <URL> (735)
http://selleckchem.com/products/xmd8-92.html

$$$$
PF-04620110.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (736)
2506

>  <Formula> (736)
C21H24N4O4

>  <MolWeight> (736)
396.43966

>  <Cat> (736)
S7192

>  <Name> (736)
PF-04620110

>  <Synonyms> (736)
N/A

>  <Target> (736)
Acyltransferase,Transferase

>  <Form> (736)
free base

>  <CAS> (736)
1109276-89-2

>  <URL> (736)
http://selleckchem.com/products/pf-04620110.html

$$$$
PI-1840.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (737)
2509

>  <Formula> (737)
C22H26N4O3

>  <MolWeight> (737)
394.46684

>  <Cat> (737)
S7462

>  <Name> (737)
PI-1840

>  <Synonyms> (737)
N/A

>  <Target> (737)
Proteasome

>  <Form> (737)
free base

>  <CAS> (737)
1401223-22-0

>  <URL> (737)
http://selleckchem.com/products/pi-1840.html

$$$$
(-)-p-Bromotetramisole oxalate.cdx
csChFnd80/07142514352D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.9877    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6250    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310    4.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608    4.8574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493    6.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8155    6.6806    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4939    4.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3086    5.5799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4791    6.7017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7086    5.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4168    4.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8172    4.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5085    5.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7999    6.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    6.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9085    5.6094    0.0000 Br  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
  2  5  2  0  0  0  0
  3  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
 11  7  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 10  2  0  0  0  0
 13 15  1  1  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
M  END
>  <Mol_ID> (738)
2510

>  <Formula> (738)
C13H13BrN2O4S

>  <MolWeight> (738)
373.22232

>  <Cat> (738)
S7383

>  <Name> (738)
(-)-p-Bromotetramisole Oxalate

>  <Synonyms> (738)
L-p-Bromotetramisole Oxalate

>  <Target> (738)
phosphatase

>  <Form> (738)
Oxalate

>  <CAS> (738)
62284-79-1

>  <URL> (738)
http://selleckchem.com/products/--p-Bromotetramisole-Oxalate.html

$$$$
AEBSF hydrochloride .cdx
csChFnd80/07142514352D

 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
    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
    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
    1.2124    7.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 F   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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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> (739)
2511

>  <Formula> (739)
C8H11ClFNO2S

>  <MolWeight> (739)
239.6948432

>  <Cat> (739)
S7378

>  <Name> (739)
AEBSF HCl

>  <Synonyms> (739)
N/A

>  <Target> (739)
Serine Protease

>  <Form> (739)
Hydrochloride

>  <CAS> (739)
30827-99-7

>  <URL> (739)
http://selleckchem.com/products/aebsf-hcl.html

$$$$
MALT1 inhibitor.cdx
csChFnd80/07142514352D

 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
    2.4116    0.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    1.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0893    5.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5219    6.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5851    7.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2157    7.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7831    5.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0178    8.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0810    9.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2102    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6102    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3102    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6102    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2102    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7102    2.4249    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.3102    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5136   11.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7116    9.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748   10.6731    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  1  1  0  0  0  0
  4  6  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
 11 12  1  0  0  0  0
  7 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  7  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 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  6  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 19 27  2  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (740)
2512

>  <Formula> (740)
C19H17Cl3N4O3

>  <MolWeight> (740)
455.72228

>  <Cat> (740)
S7429

>  <Name> (740)
MI-2 (MALT1 inhibitor)

>  <Synonyms> (740)
N/A

>  <Target> (740)
MALT

>  <Form> (740)
free base

>  <CAS> (740)
1047953-91-2

>  <URL> (740)
http://selleckchem.com/products/mi-2-malt1-inhibitor.html

$$$$
TAPI-1.cdx
csChFnd80/07142514352D

 36 37  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    1.4000    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    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
    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  1  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    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    1.4000    0.0000 C   0  0  2  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    1.4000    0.0000 N   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
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  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
    8.4871    5.6000    0.0000 C   0  0  3  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
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   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
   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
   12.1244    6.3000    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
    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 N   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
    6.0622    4.2000    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  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 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
 12 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13 23  2  0  0  0  0
 15 24  1  6  0  0  0
 16 25  2  0  0  0  0
 19 26  1  0  0  0  0
 21 27  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 22 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
 33 36  2  0  0  0  0
M  END
>  <Mol_ID> (741)
2513

>  <Formula> (741)
C26H37N5O5

>  <MolWeight> (741)
499.60248

>  <Cat> (741)
S7434

>  <Name> (741)
TAPI-1

>  <Synonyms> (741)
N/A

>  <Target> (741)
Immunology & Inflammation related,MMP

>  <Form> (741)
free base

>  <CAS> (741)
171235-71-5

>  <URL> (741)
http://selleckchem.com/products/tapi-1.html

$$$$
PF-3758309.cdx
csChFnd80/07142514352D

 35 39  0  0  0  0  0  0  0  0999 V2000
    2.1544    5.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    3.5094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    5.6094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    6.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.0420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    7.7094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    3.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    8.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8582    7.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7950    8.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0950   10.0928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256    9.8017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5582    6.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9276    6.9186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0740    8.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9680    5.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2995    6.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6769    4.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7173    3.6756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4263    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4667    1.3694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1756    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7982    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0488    4.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0892    3.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4207    3.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7118    4.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6714    5.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0740    9.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 10  1  0  0  0  0
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M  END
>  <Mol_ID> (742)
2514

>  <Formula> (742)
C25H30N8OS

>  <MolWeight> (742)
490.6237

>  <Cat> (742)
S7094

>  <Name> (742)
PF-3758309

>  <Synonyms> (742)
PF-03758309

>  <Target> (742)
Apoptosis related,PAK

>  <Form> (742)
free base

>  <CAS> (742)
898044-15-0

>  <URL> (742)
http://selleckchem.com/products/pf-3758309.html

$$$$
CPI203 .cdx
csChFnd80/07142514352D

 27 30  0  0  0  0  0  0  0  0999 V2000
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    1.9184    4.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5624    3.2420    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
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  3  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
 10  4  1  0  0  0  0
  9 11  2  0  0  0  0
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 12 13  2  0  0  0  0
 13 10  1  0  0  0  0
  6 14  1  0  0  0  0
  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
 14 17  2  0  0  0  0
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  8 24  1  6  0  0  0
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 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (743)
2515

>  <Formula> (743)
C19H18ClN5OS

>  <MolWeight> (743)
399.89712

>  <Cat> (743)
S7304

>  <Name> (743)
CPI-203

>  <Synonyms> (743)
N/A

>  <Target> (743)
Epigenetic Reader Domain

>  <Form> (743)
free base

>  <CAS> (743)
1446144-04-2

>  <URL> (743)
http://selleckchem.com/products/cpi-203.html

$$$$
FH535.cdx
csChFnd80/07142514352D

 22 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    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
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    9.6995    2.1000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.8000    0.0000 O   0  5  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
  6  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
 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
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
  9 21  2  0  0  0  0
  9 22  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (744)
2516

>  <Formula> (744)
C13H10Cl2N2O4S

>  <MolWeight> (744)
361.2005

>  <Cat> (744)
S7484

>  <Name> (744)
FH535

>  <Synonyms> (744)
N/A

>  <Target> (744)
PPAR,Wnt/beta-catenin

>  <Form> (744)
free base

>  <CAS> (744)
108409-83-2

>  <URL> (744)
http://selleckchem.com/products/fh535.html

$$$$
Leupeptin hemisulfate .cdx
csChFnd80/07142514352D

 32 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    8.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6373    6.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    4.6309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0622    3.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    3.9309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9119    3.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    3.9309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9891    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  1  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
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
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  7 13  2  0  0  0  0
 14  8  1  6  0  0  0
 14  9  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 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
 18 26  2  0  0  0  0
 20 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  2  0  0  0  0
A   32
1/2H2SO4
M  END
>  <Mol_ID> (745)
2517

>  <Formula> (745)
C20H38N6O4R

>  <MolWeight> (745)
426.55352

>  <Cat> (745)
S7380

>  <Name> (745)
Leupeptin Hemisulfate

>  <Synonyms> (745)
N/A

>  <Target> (745)
Cathepsin B,Cysteine Protease,Serine Protease

>  <Form> (745)
sulfate

>  <CAS> (745)
103476-89-7

>  <URL> (745)
http://selleckchem.com/products/leupeptin-hemisulfate.html

$$$$
BAY57-1293.cdx
csChFnd80/07142514352D

 27 29  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
    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 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
    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
    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
    4.8497    1.4000    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    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
    7.2746    1.4000    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 N   0  0  0  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
   10.9119    2.1000    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
   12.1909    1.5306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    3.4923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9971    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5200    2.4246    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.8823    3.7769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1577    1.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8723    2.0623    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 11  1  0  0  0  0
 11 12  2  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
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  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 17  2  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (746)
2520

>  <Formula> (746)
C18H18N4O3S2

>  <MolWeight> (746)
402.49052

>  <Cat> (746)
S7546

>  <Name> (746)
Pritelivir (BAY 57-1293)

>  <Synonyms> (746)
AIC316

>  <Target> (746)
DNA/RNA Synthesis,HSV

>  <Form> (746)
free base

>  <CAS> (746)
348086-71-5

>  <URL> (746)
http://selleckchem.com/products/bay-57-1293.html

$$$$
FR 180204.cdx
csChFnd80/07142514352D

 25 29  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 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
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865362-74-9

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cAMP

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free base

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885434-70-8

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http://selleckchem.com/products/hjc0350.html

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GNE7915.cdx
csChFnd80/07142514352D

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2525

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C19H21F4N5O3

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GNE-7915

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LRRK2

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free base

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1351761-44-8

>  <URL> (749)
http://selleckchem.com/products/gne-7915.html

$$$$
PD173955 .cdx
csChFnd80/07142514352D

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C21H18Cl2N4OS

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Bcr-Abl

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free base

>  <CAS> (750)
260415-63-2

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$$$$
SB-3CT.cdx
csChFnd80/07142514352D

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MMP

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free base

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292605-14-2

>  <URL> (751)
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csChFnd80/07142514352D

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C11H8FNO2S

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N/A

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Cysteine Protease

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free base

>  <CAS> (752)
179461-52-0

>  <URL> (752)
http://selleckchem.com/products/pd-151746.html

$$$$
Go6976.cdx
csChFnd80/07142514352D

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2534

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C24H18N4O

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Go6976

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PD406976

>  <Target> (753)
FLT3,JAK,PKC

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free base

>  <CAS> (753)
136194-77-9

>  <URL> (753)
http://selleckchem.com/products/go6976.html

$$$$
N6022.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (754)
2536

>  <Formula> (754)
C24H22N4O3

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414.45648

>  <Cat> (754)
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>  <Name> (754)
N6022

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N/A

>  <Target> (754)
Others

>  <Form> (754)
free base

>  <CAS> (754)
1208315-24-5

>  <URL> (754)
http://selleckchem.com/products/n6022.html

$$$$
SF1670 (PTEN inhibitor).cdx
csChFnd80/07142514352D

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SF1670

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N/A

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PTEN

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free base

>  <CAS> (755)
345630-40-2

>  <URL> (755)
http://selleckchem.com/products/sf1670.html

$$$$
IM-12.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (756)
2539

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>  <Synonyms> (756)
N/A

>  <Target> (756)
GSK-3

>  <Form> (756)
free base

>  <CAS> (756)
1129669-05-1

>  <URL> (756)
http://selleckchem.com/products/im-12.html

$$$$
NVP-HSP990(HSP990) .cdx
csChFnd80/07142514352D

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 12  7  1  0  0  0  0
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 14 15  1  0  0  0  0
 16  8  1  1  0  0  0
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M  END
>  <Mol_ID> (757)
2541

>  <Formula> (757)
C20H18FN5O2

>  <MolWeight> (757)
379.3876232

>  <Cat> (757)
S7097

>  <Name> (757)
HSP990 (NVP-HSP990)

>  <Synonyms> (757)
N/A

>  <Target> (757)
Apoptosis related,HSP (HSP90)

>  <Form> (757)
free base

>  <CAS> (757)
934343-74-5

>  <URL> (757)
http://selleckchem.com/products/hsp990-nvp-hsp990.html

$$$$
CAY10683 (Santacruzamate A).cdx
csChFnd80/07142514352D

 20 20  0  0  0  0  0  0  0  0999 V2000
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    3.6373    0.0000    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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (758)
2542

>  <Formula> (758)
C15H22N2O3

>  <MolWeight> (758)
278.34678

>  <Cat> (758)
S7595

>  <Name> (758)
Santacruzamate A (CAY10683)

>  <Synonyms> (758)
N/A

>  <Target> (758)
HDAC

>  <Form> (758)
free base

>  <CAS> (758)
1477949-42-0

>  <URL> (758)
http://selleckchem.com/products/santacruzamate-a-cay10683.html

$$$$
ESI-09.cdx
csChFnd80/07142514352D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (759)
2547

>  <Formula> (759)
C16H15ClN4O2

>  <MolWeight> (759)
330.7689

>  <Cat> (759)
S7499

>  <Name> (759)
ESI-09

>  <Synonyms> (759)
N/A

>  <Target> (759)
cAMP

>  <Form> (759)
free base

>  <CAS> (759)
263707-16-0

>  <URL> (759)
http://selleckchem.com/products/esi-09.html

$$$$
INCB024360.cdx
csChFnd80/07142514352D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (760)
2548

>  <Formula> (760)
C9H7ClFN5O2

>  <MolWeight> (760)
271.6355832

>  <Cat> (760)
S7587

>  <Name> (760)
Epacadostat (INCB024360) analogue

>  <Synonyms> (760)
INCB14943

>  <Target> (760)
IDO/TDO

>  <Form> (760)
free base

>  <CAS> (760)
914471-09-3

>  <URL> (760)
http://selleckchem.com/products/incb024360.html

$$$$
GNE-9605.cdx
csChFnd80/07142514352D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (761)
2549

>  <Formula> (761)
C17H20ClF4N7O

>  <MolWeight> (761)
449.8336128

>  <Cat> (761)
S7368

>  <Name> (761)
GNE-9605

>  <Synonyms> (761)
N/A

>  <Target> (761)
LRRK2

>  <Form> (761)
free base

>  <CAS> (761)
1536200-31-3

>  <URL> (761)
http://selleckchem.com/products/gne-9605.html

$$$$
filgotinib.cdx
csChFnd80/07142514352D

 30 34  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 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
    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 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
    1.2124    7.0000    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
    0.0000    4.9000    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
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 N   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
    4.8497   10.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    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
  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
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  4 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  5  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
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 18  1  0  0  0  0
 10 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
 26 29  2  0  0  0  0
 26 30  2  0  0  0  0
M  END
>  <Mol_ID> (762)
2550

>  <Formula> (762)
C21H23N5O3S

>  <MolWeight> (762)
425.50402

>  <Cat> (762)
S7605

>  <Name> (762)
Filgotinib (GLPG0634)

>  <Synonyms> (762)
N/A

>  <Target> (762)
JAK

>  <Form> (762)
free base

>  <CAS> (762)
1206161-97-8

>  <URL> (762)
http://selleckchem.com/products/filgotinib.html

$$$$
PFI-3.cdx
csChFnd80/07142514352D

 24 27  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
    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
    2.4249    4.2000    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
    3.6373    4.9000    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    4.9000    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
    7.2746    2.8000    0.0000 C   0  0  1  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
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2646    3.7900    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
    3.6373    2.1000    0.0000 O   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    0.7000    0.0000 N   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
   13.3368    0.7000    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
   12.1244    2.8000    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
 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
 11 16  1  1  0  0  0
 14 16  1  1  0  0  0
  7 17  2  0  0  0  0
  4 18  1  0  0  0  0
 13 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
M  END
>  <Mol_ID> (763)
2552

>  <Formula> (763)
C19H19N3O2

>  <MolWeight> (763)
321.37306

>  <Cat> (763)
S7315

>  <Name> (763)
PFI-3

>  <Synonyms> (763)
N/A

>  <Target> (763)
Epigenetic Reader Domain

>  <Form> (763)
free base

>  <CAS> (763)
1819363-80-8

>  <URL> (763)
http://selleckchem.com/products/pfi-3.html

$$$$
K-Ras(G12C) inhibitor 12.cdx
csChFnd80/07142514352D

 23 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
    1.2124    2.1000    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    2.1000    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    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  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
    4.8497    1.4000    0.0000 N   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
    6.0622    2.1000    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
    8.4871    2.1000    0.0000 N   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
    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 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
    8.4871    3.5000    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
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   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
  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
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  2 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
 12 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 13  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
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (764)
2556

>  <Formula> (764)
C15H17ClIN3O3

>  <MolWeight> (764)
449.67125

>  <Cat> (764)
S7331

>  <Name> (764)
K-Ras(G12C) inhibitor 12

>  <Synonyms> (764)
N/A

>  <Target> (764)
Ras

>  <Form> (764)
free base

>  <CAS> (764)
1469337-95-8

>  <URL> (764)
http://selleckchem.com/products/k-ras-g12c-inhibitor-12.html

$$$$
Tasquinimod .cdx
csChFnd80/07142514352D

 29 31  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    1.4000    0.0000 N   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    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
    6.0622    1.4000    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
    1.2124    5.6000    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
    3.6373    0.0000    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
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    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    2.1000    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    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
    9.6995    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
   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 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    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  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
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 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 19  1  0  0  0  0
 23 26  1  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
M  END
>  <Mol_ID> (765)
2557

>  <Formula> (765)
C20H17F3N2O4

>  <MolWeight> (765)
406.3551896

>  <Cat> (765)
S7617

>  <Name> (765)
Tasquinimod

>  <Synonyms> (765)
ABR-215050

>  <Target> (765)
HDAC

>  <Form> (765)
free base

>  <CAS> (765)
254964-60-8

>  <URL> (765)
http://selleckchem.com/products/tasquinimod.html

$$$$
MG 101.cdx
csChFnd80/07142514352D

 28 27  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
    1.2124    4.2000    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
    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 C   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
    7.2746    3.5000    0.0000 C   0  0  2  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    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  1  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    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   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    2.1000    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
    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 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
    4.8497    6.3000    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    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 O   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
   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
    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 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
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2563

>  <Formula> (766)
C20H37N3O4

>  <MolWeight> (766)
383.52548

>  <Cat> (766)
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>  <Name> (766)
MG-101 (ALLN)

>  <Synonyms> (766)
Calpain inhibitor-1, Ac-LLnL-CHO

>  <Target> (766)
Cysteine Protease

>  <Form> (766)
Oxalate

>  <CAS> (766)
110044-82-1

>  <URL> (766)
http://selleckchem.com/products/mg-101-alln.html

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Splitomicin.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (767)
2564

>  <Formula> (767)
C13H10O2

>  <MolWeight> (767)
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>  <Cat> (767)
S7593

>  <Name> (767)
Splitomicin

>  <Synonyms> (767)
N/A

>  <Target> (767)
HDAC

>  <Form> (767)
free base

>  <CAS> (767)
5690-03-9

>  <URL> (767)
http://selleckchem.com/products/splitomicin.html

$$$$
LY2874455.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (768)
2565

>  <Formula> (768)
C21H19Cl2N5O2

>  <MolWeight> (768)
444.31386

>  <Cat> (768)
S7057

>  <Name> (768)
LY2874455

>  <Synonyms> (768)
N/A

>  <Target> (768)
FGFR,VEGFR

>  <Form> (768)
free base

>  <CAS> (768)
1254473-64-7

>  <URL> (768)
http://selleckchem.com/products/ly2874455.html

$$$$
URMC-099.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (769)
2566

>  <Formula> (769)
C27H27N5

>  <MolWeight> (769)
421.53678

>  <Cat> (769)
S7343

>  <Name> (769)
URMC-099

>  <Synonyms> (769)
N/A

>  <Target> (769)
Autophagy,Bcr-Abl,LRRK2,Mixed Lineage Kinase

>  <Form> (769)
free base

>  <CAS> (769)
1229582-33-5

>  <URL> (769)
http://selleckchem.com/products/urmc-099.html

$$$$
UMI-77 .cdx
csChFnd80/07142514352D

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>  <Mol_ID> (770)
2567

>  <Formula> (770)
C18H14BrNO5S2

>  <MolWeight> (770)
468.34146

>  <Cat> (770)
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>  <Name> (770)
UMI-77

>  <Synonyms> (770)
N/A

>  <Target> (770)
Bcl-2

>  <Form> (770)
free base

>  <CAS> (770)
518303-20-3

>  <URL> (770)
http://selleckchem.com/products/umi-77.html

$$$$
MI-3.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (771)
2569

>  <Formula> (771)
C18H25N5S2

>  <MolWeight> (771)
375.5546

>  <Cat> (771)
S7619

>  <Name> (771)
MI-3 (Menin-MLL Inhibitor)

>  <Synonyms> (771)
N/A

>  <Target> (771)
Histone Methyltransferase,MLL

>  <Form> (771)
free base

>  <CAS> (771)
1271738-59-0

>  <URL> (771)
http://selleckchem.com/products/mi-3-menin-mll-inhibitor.html

$$$$
LY2119620.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (772)
2570

>  <Formula> (772)
C19H24ClN5O3S

>  <MolWeight> (772)
437.94356

>  <Cat> (772)
S7366

>  <Name> (772)
LY2119620

>  <Synonyms> (772)
N/A

>  <Target> (772)
AChR

>  <Form> (772)
free base

>  <CAS> (772)
886047-22-9

>  <URL> (772)
http://selleckchem.com/products/ly2119620.html

$$$$
Remodelin.cdx
csChFnd80/07142514352D

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M  CFW  16 B_NG_STER 2
M  END
>  <Mol_ID> (773)
2571

>  <Formula> (773)
C15H15BrN4S

>  <MolWeight> (773)
363.2754

>  <Cat> (773)
S7641

>  <Name> (773)
Remodelin hydrobromide

>  <Synonyms> (773)
Remodelin HBr

>  <Target> (773)
Histone Acetyltransferase

>  <Form> (773)
hydrobromide

>  <CAS> (773)
1622921-15-6

>  <URL> (773)
http://selleckchem.com/products/remodelin.html

$$$$
EW-7197.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (774)
2574

>  <Formula> (774)
C22H18FN7

>  <MolWeight> (774)
399.4236232

>  <Cat> (774)
S7530

>  <Name> (774)
Vactosertib (TEW-7197)

>  <Synonyms> (774)
EW-7197

>  <Target> (774)
TGF-beta/Smad

>  <Form> (774)
free base

>  <CAS> (774)
1352608-82-2

>  <URL> (774)
http://selleckchem.com/products/ew-7197.html

$$$$
Kartogenin.cdx
csChFnd80/07142514352D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (775)
2575

>  <Formula> (775)
C20H15NO3

>  <MolWeight> (775)
317.338

>  <Cat> (775)
S7658

>  <Name> (775)
Kartogenin

>  <Synonyms> (775)
KGN

>  <Target> (775)
TGF-beta/Smad

>  <Form> (775)
free base

>  <CAS> (775)
4727-31-5

>  <URL> (775)
http://selleckchem.com/products/kartogenin.html

$$$$
VS-5584 (SB2343).cdx
csChFnd80/07142514352D

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2576

>  <Formula> (776)
C17H22N8O

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S7016

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VS-5584 (SB2343)

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N/A

>  <Target> (776)
PI3K

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free base

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1246560-33-7

>  <URL> (776)
http://selleckchem.com/products/vs-5584-sb2343.html

$$$$
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>  <Mol_ID> (777)
2577

>  <Formula> (777)
C25H24N4O2

>  <MolWeight> (777)
412.48366

>  <Cat> (777)
S7208

>  <Name> (777)
Bisindolylmaleimide I (GF109203X)

>  <Synonyms> (777)
GO 6850

>  <Target> (777)
PKC

>  <Form> (777)
free base

>  <CAS> (777)
133052-90-1

>  <URL> (777)
http://selleckchem.com/products/gf109203x.html

$$$$
PJ34.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (778)
2579

>  <Formula> (778)
C17H18ClN3O2

>  <MolWeight> (778)
331.79672

>  <Cat> (778)
S7300

>  <Name> (778)
PJ34 HCl

>  <Synonyms> (778)
N/A

>  <Target> (778)
PARP

>  <Form> (778)
Hydrochloride

>  <CAS> (778)
344458-15-7

>  <URL> (778)
http://selleckchem.com/products/pj34-hcl.html

$$$$
LM-3146 BAY 11-7085.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (779)
2580

>  <Formula> (779)
C13H15NO2S

>  <MolWeight> (779)
249.3287

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S7352

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Bay 11-7085

>  <Synonyms> (779)
Bay 11-7083

>  <Target> (779)
I¦ÊB/IKK

>  <Form> (779)
free base

>  <CAS> (779)
196309-76-9

>  <URL> (779)
http://selleckchem.com/products/bay-11-7085.html

$$$$
JNK Inhibitor IX.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (780)
2581

>  <Formula> (780)
C20H16N2OS

>  <MolWeight> (780)
332.41884

>  <Cat> (780)
S7508

>  <Name> (780)
JNK Inhibitor IX

>  <Synonyms> (780)
TCS JNK 5a

>  <Target> (780)
JNK

>  <Form> (780)
free base

>  <CAS> (780)
312917-14-9

>  <URL> (780)
http://selleckchem.com/products/jnk-inhibitor-ix.html

$$$$
Cerdulatinib (PRT-062070).cdx
csChFnd80/07142514352D

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PRT2070 hydrochloride

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JAK,Syk

>  <Form> (781)
hydrochloride

>  <CAS> (781)
1369761-01-2

>  <URL> (781)
http://selleckchem.com/products/cerdulatinib-prt062070-prt2070.html

$$$$
CID755673.cdx
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CID755673

>  <Synonyms> (782)
N/A

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CaMK,PKD

>  <Form> (782)
free base

>  <CAS> (782)
521937-07-5

>  <URL> (782)
http://selleckchem.com/products/cid755673.html

$$$$
SB225002.cdx
csChFnd80/07142514352D

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2587

>  <Formula> (783)
C13H10BrN3O4

>  <MolWeight> (783)
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>  <Name> (783)
SB225002

>  <Synonyms> (783)
N/A

>  <Target> (783)
CXCR

>  <Form> (783)
free base

>  <CAS> (783)
182498-32-4

>  <URL> (783)
http://selleckchem.com/products/sb225002.html

$$$$
MI-2 (Menin-MLL inhibitor).cdx
csChFnd80/07142514352D

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2588

>  <Formula> (784)
C18H25N5S2

>  <MolWeight> (784)
375.5546

>  <Cat> (784)
S7618

>  <Name> (784)
MI-2 (Menin-MLL Inhibitor)

>  <Synonyms> (784)
N/A

>  <Target> (784)
Histone Methyltransferase,MLL

>  <Form> (784)
free base

>  <CAS> (784)
1271738-62-5

>  <URL> (784)
http://selleckchem.com/products/mi-2-menin-mll-inhibitor.html

$$$$
KPT-335.cdx
csChFnd80/07142514352D

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2593

>  <Formula> (785)
C18H12F6N6O

>  <MolWeight> (785)
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>  <Cat> (785)
S7707

>  <Name> (785)
Verdinexor (KPT-335)

>  <Synonyms> (785)
ATG-527

>  <Target> (785)
CRM1

>  <Form> (785)
free base

>  <CAS> (785)
1392136-43-4

>  <URL> (785)
http://selleckchem.com/products/verdinexor-kpt-335.html

$$$$
RBC8.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (786)
2594

>  <Formula> (786)
C25H20N4O3

>  <MolWeight> (786)
424.4513

>  <Cat> (786)
S7606

>  <Name> (786)
RBC8

>  <Synonyms> (786)
N/A

>  <Target> (786)
Ras

>  <Form> (786)
free base

>  <CAS> (786)
361185-42-4

>  <URL> (786)
http://selleckchem.com/products/rbc8.html

$$$$
SP2509.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (787)
2595

>  <Formula> (787)
C19H20ClN3O5S

>  <MolWeight> (787)
437.8972

>  <Cat> (787)
S7680

>  <Name> (787)
SP2509

>  <Synonyms> (787)
HCI-2509

>  <Target> (787)
Apoptosis related,Autophagy,Histone Demethylase,LSD1

>  <Form> (787)
free base

>  <CAS> (787)
1423715-09-6

>  <URL> (787)
http://selleckchem.com/products/sp2509.html

$$$$
GSK1324726A (I-BET726).cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (788)
2596

>  <Formula> (788)
C25H23ClN2O3

>  <MolWeight> (788)
434.91472

>  <Cat> (788)
S7620

>  <Name> (788)
GSK1324726A (I-BET726)

>  <Synonyms> (788)
N/A

>  <Target> (788)
Epigenetic Reader Domain

>  <Form> (788)
free base

>  <CAS> (788)
1300031-52-0

>  <URL> (788)
http://selleckchem.com/products/gsk1324726a-i-bet726.html

$$$$
EI1.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (789)
2598

>  <Formula> (789)
C23H26N4O2

>  <MolWeight> (789)
390.47814

>  <Cat> (789)
S7611

>  <Name> (789)
EI1

>  <Synonyms> (789)
N/A

>  <Target> (789)
EZH1/2,Histone Methyltransferase

>  <Form> (789)
free base

>  <CAS> (789)
1418308-27-6

>  <URL> (789)
http://selleckchem.com/products/ei1.html

$$$$
ML141.cdx
csChFnd80/07142514352D

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  1  2  1  0  0  0  0
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  3 14  1  0  0  0  0
  1 15  1  0  0  0  0
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M  END
>  <Mol_ID> (790)
2599

>  <Formula> (790)
C22H21N3O3S

>  <MolWeight> (790)
407.48544

>  <Cat> (790)
S7686

>  <Name> (790)
ML141

>  <Synonyms> (790)
CID-2950007

>  <Target> (790)
Apoptosis related,p38 MAPK,Rho

>  <Form> (790)
free base

>  <CAS> (790)
71203-35-5

>  <URL> (790)
http://selleckchem.com/products/ml141.html

$$$$
PX-478 2HCl.cdx
csChFnd80/07142514352D

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    0.0000   25.9837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (791)
2601

>  <Formula> (791)
C13H20Cl4N2O3

>  <MolWeight> (791)
394.1215

>  <Cat> (791)
S7612

>  <Name> (791)
PX-478 2HCl

>  <Synonyms> (791)
N/A

>  <Target> (791)
Apoptosis related,HIF

>  <Form> (791)
dihydrochloride

>  <CAS> (791)
685898-44-6

>  <URL> (791)
http://selleckchem.com/products/px-478-2hcl.html

$$$$
YK-4-279.cdx
csChFnd80/07142514352D

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 10 24  2  0  0  0  0
M  END
>  <Mol_ID> (792)
2603

>  <Formula> (792)
C17H13Cl2NO4

>  <MolWeight> (792)
366.19542

>  <Cat> (792)
S7679

>  <Name> (792)
YK-4-279

>  <Synonyms> (792)
N/A

>  <Target> (792)
DNA/RNA Synthesis

>  <Form> (792)
free base

>  <CAS> (792)
1037184-44-3

>  <URL> (792)
http://selleckchem.com/products/yk-4-279.html

$$$$
Reversine.cdx
csChFnd80/07142514352D

 29 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (793)
2604

>  <Formula> (793)
C21H27N7O

>  <MolWeight> (793)
393.48538

>  <Cat> (793)
S7588

>  <Name> (793)
Reversine

>  <Synonyms> (793)
N/A

>  <Target> (793)
Adenosine Receptor,Aurora Kinase

>  <Form> (793)
free base

>  <CAS> (793)
656820-32-5

>  <URL> (793)
http://selleckchem.com/products/reversine.html

$$$$
CAY10603.cdx
csChFnd80/07142514352D

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HDAC

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free base

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1045792-66-2

>  <URL> (794)
http://selleckchem.com/products/cay10603.html

$$$$
SU 9516.cdx
csChFnd80/07142514352D

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N/A

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CDK

>  <Form> (795)
free base

>  <CAS> (795)
377090-84-1

>  <URL> (795)
http://selleckchem.com/products/su9516.html

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Piperlongumine.cdx
csChFnd80/07142514352D

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2607

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C17H19NO5

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S7551

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Piperlongumine

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PPLGM, Piplartine

>  <Target> (796)
CRM1,ROS

>  <Form> (796)
free base

>  <CAS> (796)
20069-09-4

>  <URL> (796)
http://selleckchem.com/products/piperlongumine.html

$$$$
AT13148.cdx
csChFnd80/07142514352D

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2608

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C17H16ClN3O

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S7563

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AT13148

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N/A

>  <Target> (797)
Akt,PKA,ROCK,S6 Kinase

>  <Form> (797)
free base

>  <CAS> (797)
1056901-62-2

>  <URL> (797)
http://selleckchem.com/products/at13148.html

$$$$
LMK-235.cdx
csChFnd80/07142514352D

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2609

>  <Formula> (798)
C15H22N2O4

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LMK-235

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N/A

>  <Target> (798)
HDAC

>  <Form> (798)
free base

>  <CAS> (798)
1418033-25-6

>  <URL> (798)
http://selleckchem.com/products/lmk-235.html

$$$$
BMH-21.cdx
csChFnd80/07142514352D

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C21H20N4O2

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DNA/RNA Synthesis

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>  <CAS> (799)
896705-16-1

>  <URL> (799)
http://selleckchem.com/products/bmh-21.html

$$$$
TAI-1.cdx
csChFnd80/07142514352D

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1285515-21-0

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N/A

>  <Target> (804)
CMV,Histone Demethylase,JMJD

>  <Form> (804)
free base

>  <CAS> (804)
1222800-79-4

>  <URL> (804)
http://selleckchem.com/products/ml324.html

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>  <Mol_ID> (805)
2619

>  <Formula> (805)
C23H21N5O3S

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>  <Cat> (805)
S7555

>  <Name> (805)
Domatinostat (4SC-202)

>  <Synonyms> (805)
N/A

>  <Target> (805)
HDAC

>  <Form> (805)
free base

>  <CAS> (805)
910462-43-0

>  <URL> (805)
http://selleckchem.com/products/4sc-202.html

$$$$
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csChFnd80/07142514352D

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>  <Mol_ID> (806)
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>  <Formula> (806)
C13H12Cl2N4

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>  <Cat> (806)
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TH588

>  <Synonyms> (806)
N/A

>  <Target> (806)
MTH1,NUDIX

>  <Form> (806)
free base

>  <CAS> (806)
1609960-31-7

>  <URL> (806)
http://selleckchem.com/products/th588.html

$$$$
SecinH3.cdx
csChFnd80/07142514352D

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SecinH3

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>  <Target> (807)
cytohesin

>  <Form> (807)
free base

>  <CAS> (807)
853625-60-2

>  <URL> (807)
http://selleckchem.com/products/secinh3.html

$$$$
GSK2830371.cdx
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GSK2830371

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N/A

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phosphatase

>  <Form> (808)
free base

>  <CAS> (808)
1404456-53-6

>  <URL> (808)
http://selleckchem.com/products/gsk2830371.html

$$$$
OF-1.cdx
csChFnd80/07142514352D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.5495    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0239    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2322    0.6976    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    0.6976    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  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  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
 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
 13 19  1  0  0  0  0
 11 20  2  0  0  0  0
 11 21  2  0  0  0  0
  7 22  1  0  0  0  0
  9 23  1  0  0  0  0
  8 24  2  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (809)
2623

>  <Formula> (809)
C17H18BrN3O4S

>  <MolWeight> (809)
440.31152

>  <Cat> (809)
S7681

>  <Name> (809)
OF-1

>  <Synonyms> (809)
N/A

>  <Target> (809)
Epigenetic Reader Domain

>  <Form> (809)
free base

>  <CAS> (809)
919973-83-4

>  <URL> (809)
http://selleckchem.com/products/of-1.html

$$$$
FTI 277 HCl.cdx
csChFnd80/07142514352D

 31 31  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    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    1.4000    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
    8.4870    3.5000    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    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   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    8.4000    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
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    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  1  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
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 S   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
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4000    0.0000 S   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
   13.3368    6.3000    0.0000 O   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
   13.3368    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6743    1.2728    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  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
  5 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
 13 19  2  0  0  0  0
  2 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  1  0  0  0
 23 25  1  0  0  0  0
 15 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
>  <Mol_ID> (810)
2626

>  <Formula> (810)
C22H30ClN3O3S2

>  <MolWeight> (810)
484.0749

>  <Cat> (810)
S7465

>  <Name> (810)
FTI 277 HCl

>  <Synonyms> (810)
N/A

>  <Target> (810)
Anti-infection,Apoptosis related,FTase,Transferase

>  <Form> (810)
hydrochloride salt

>  <CAS> (810)
180977-34-8

>  <URL> (810)
http://selleckchem.com/products/fti-277-hcl.html

$$$$
GKT137831.cdx
csChFnd80/07142514352D

 28 31  0  0  0  0  0  0  0  0999 V2000
    6.3790    2.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3176    1.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0677    3.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1960    2.3611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    1.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    2.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6939    4.8057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512    3.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525    3.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    1.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448    1.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6909    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4981    0.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7411    1.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7613    2.9317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5394    3.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9485    0.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9885    3.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5379    5.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7696    5.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7898    7.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783    7.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3463    7.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3261    5.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0134    7.8454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    7.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0361    9.2452    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  2  1  0  0  0  0
  4  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  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  6  1  0  0  0  0
 12 13  1  0  0  0  0
  2 14  2  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  1  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 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
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (811)
2627

>  <Formula> (811)
C21H19ClN4O2

>  <MolWeight> (811)
394.85416

>  <Cat> (811)
S7171

>  <Name> (811)
Setanaxib (GKT137831)

>  <Synonyms> (811)
GKT831

>  <Target> (811)
Ferroptosis,NADPH-oxidase,ROS

>  <Form> (811)
free base

>  <CAS> (811)
1218942-37-0

>  <URL> (811)
http://selleckchem.com/products/gkt137831.html

$$$$
SBE 13 hydrochloride.cdx
csChFnd80/07142514352D

 32 33  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 N   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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    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 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    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
   12.1244    4.2000    0.0000 N   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
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.9000    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
   16.9741    7.0000    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
   16.9741    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1899    1.3300    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  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
 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
 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
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (812)
2628

>  <Formula> (812)
C24H28Cl2N2O4

>  <MolWeight> (812)
479.39612

>  <Cat> (812)
S7720

>  <Name> (812)
SBE 13 HCl

>  <Synonyms> (812)
N/A

>  <Target> (812)
PLK

>  <Form> (812)
hydrochloride

>  <CAS> (812)
1052532-15-6

>  <URL> (812)
http://selleckchem.com/products/sbe-13-hcl.html

$$$$
Bikinin.cdx
csChFnd80/07142514352D

 15 15  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
    2.4249    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   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
    8.4870    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
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M  END
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C9H9BrN2O3

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Bikinin

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N/A

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GSK-3

>  <Form> (813)
free base

>  <CAS> (813)
188011-69-0

>  <URL> (813)
http://selleckchem.com/products/bikinin.html

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M  END
>  <Mol_ID> (814)
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>  <Formula> (814)
C17H10ClFN6

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SD-208

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N/A

>  <Target> (814)
TGF-beta/Smad

>  <Form> (814)
free base

>  <CAS> (814)
627536-09-8

>  <URL> (814)
http://selleckchem.com/products/sd-208.html

$$$$
LFM-A13.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (815)
2632

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C11H8Br2N2O2

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S7734

>  <Name> (815)
LFM-A13

>  <Synonyms> (815)
N/A

>  <Target> (815)
BTK

>  <Form> (815)
free base

>  <CAS> (815)
244240-24-2

>  <URL> (815)
http://selleckchem.com/products/lfm-a13.html

$$$$
XEN445.cdx
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A   27
(S)-2-(3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl)-5-(trifluoromethyl)benzoic acid
M  END
>  <Mol_ID> (816)
2633

>  <Formula> (816)
C18H17F3N2O3R

>  <MolWeight> (816)
366.3343896

>  <Cat> (816)
S7457

>  <Name> (816)
XEN445

>  <Synonyms> (816)
N/A

>  <Target> (816)
Lipase

>  <Form> (816)
free base

>  <CAS> (816)
1515856-92-4

>  <URL> (816)
http://selleckchem.com/products/xen445.html

$$$$
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>  <Mol_ID> (817)
2634

>  <Formula> (817)
C17H13N5O2

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>  <Cat> (817)
S7585

>  <Name> (817)
SB-334867

>  <Synonyms> (817)
N/A

>  <Target> (817)
OX Receptor

>  <Form> (817)
free base

>  <CAS> (817)
792173-99-0

>  <URL> (817)
http://selleckchem.com/products/sb-334867.html

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 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (818)
2635

>  <Formula> (818)
C18H13ClF6N2O3

>  <MolWeight> (818)
454.7508392

>  <Cat> (818)
S7719

>  <Name> (818)
CCG-1423

>  <Synonyms> (818)
N/A

>  <Target> (818)
Rho

>  <Form> (818)
free base

>  <CAS> (818)
285986-88-1

>  <URL> (818)
http://selleckchem.com/products/ccg-1423.html

$$$$

csChFnd80/07142514352D

 36 38  0  0  0  0  0  0  0  0999 V2000
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 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
M  END
>  <Mol_ID> (819)
2639

>  <Formula> (819)
C24H29FN6O5

>  <MolWeight> (819)
500.5226632

>  <Cat> (819)
S7765

>  <Name> (819)
Dovitinib (TKI258) Lactate monohydrate

>  <Synonyms> (819)
CHIR258

>  <Target> (819)
c-Kit,FGFR,FLT3,PDGFR,VEGFR

>  <Form> (819)
Lactate monohydrate

>  <CAS> (819)
915769-50-5 (monohydrate)

>  <URL> (819)
http://selleckchem.com/products/dovitinib-tki258-lactate.html

$$$$
BLZ945.cdx
csChFnd80/07142514352D

 28 31  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
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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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    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4663    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0663    3.8249    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
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  5 11  1  0  0  0  0
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 17 12  2  0  0  0  0
 15 18  1  0  0  0  0
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 20 16  1  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  1  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
 27 28  1  6  0  0  0
M  END
>  <Mol_ID> (820)
2640

>  <Formula> (820)
C20H22N4O3S

>  <MolWeight> (820)
398.47868

>  <Cat> (820)
S7725

>  <Name> (820)
BLZ945

>  <Synonyms> (820)
Sotuletinib

>  <Target> (820)
CSF-1R

>  <Form> (820)
free base

>  <CAS> (820)
953769-46-5

>  <URL> (820)
http://selleckchem.com/products/blz945.html

$$$$
Calpeptin.cdx
csChFnd80/07142514352D

 27 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
    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    2.8000    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
    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 N   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  2  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
  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
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 17 19  1  0  0  0  0
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 20 21  2  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
>  <Mol_ID> (821)
2641

>  <Formula> (821)
C20H30N2O4

>  <MolWeight> (821)
362.4632

>  <Cat> (821)
S7396

>  <Name> (821)
Calpeptin

>  <Synonyms> (821)
N/A

>  <Target> (821)
Apoptosis related,Cysteine Protease

>  <Form> (821)
free base

>  <CAS> (821)
117591-20-5

>  <URL> (821)
http://selleckchem.com/products/calpeptin.html

$$$$
CH5183284 (Debio 1347).cdx
csChFnd80/07142514352D

 27 31  0  0  0  0  0  0  0  0999 V2000
    6.7305    2.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3342    2.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1580    1.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0787    0.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5222    3.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5222    4.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3136    2.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000    1.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.2118    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
  4  5  1  0  0  0  0
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  5  6  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
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 10 11  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
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
  1 17  1  0  0  0  0
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 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (822)
2643

>  <Formula> (822)
C20H16N6O

>  <MolWeight> (822)
356.38064

>  <Cat> (822)
S7665

>  <Name> (822)
Zoligratinib (Debio-1347)

>  <Synonyms> (822)
CH5183284, FF284

>  <Target> (822)
FGFR

>  <Form> (822)
free base

>  <CAS> (822)
1265229-25-1

>  <URL> (822)
http://selleckchem.com/products/ch5183284-debio-1347.html

$$$$
UNC0379.cdx
csChFnd80/07142514352D

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2644

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C23H35N5O2

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S7570

>  <Name> (823)
UNC0379

>  <Synonyms> (823)
N/A

>  <Target> (823)
Histone Methyltransferase,SETD

>  <Form> (823)
free base

>  <CAS> (823)
1620401-82-2

>  <URL> (823)
http://selleckchem.com/products/unc0379.html

$$$$
CH-223191.cdx
csChFnd80/07142514352D

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2645

>  <Formula> (824)
C19H19N5O

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333.38706

>  <Cat> (824)
S7711

>  <Name> (824)
CH-223191

>  <Synonyms> (824)
N/A

>  <Target> (824)
AhR

>  <Form> (824)
free base

>  <CAS> (824)
301326-22-7

>  <URL> (824)
http://selleckchem.com/products/ch-223191.html

$$$$
GSK-LSD1  dihydrochloride.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (825)
2646

>  <Formula> (825)
C14H22Cl2N2

>  <MolWeight> (825)
289.24388

>  <Cat> (825)
S7574

>  <Name> (825)
GSK-LSD1 2HCl

>  <Synonyms> (825)
N/A

>  <Target> (825)
Histone Demethylase,LSD1

>  <Form> (825)
dihydrochloride

>  <CAS> (825)
2102933-95-7

>  <URL> (825)
http://selleckchem.com/products/gsk-lsd1-2hcl.html

$$$$
BQU57.cdx
csChFnd80/07142514352D

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2647

>  <Formula> (826)
C16H13F3N4O

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>  <Cat> (826)
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BQU57

>  <Synonyms> (826)
N/A

>  <Target> (826)
Ras

>  <Form> (826)
free base

>  <CAS> (826)
1637739-82-2

>  <URL> (826)
http://selleckchem.com/products/bqu57.html

$$$$
SB273005.cdx
csChFnd80/07142514352D

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2648

>  <Formula> (827)
C22H24F3N3O4

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451.4388696

>  <Cat> (827)
S7540

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SB273005

>  <Synonyms> (827)
N/A

>  <Target> (827)
Integrin

>  <Form> (827)
free base

>  <CAS> (827)
205678-31-5

>  <URL> (827)
http://selleckchem.com/products/sb273005.html

$$$$
GSK1265744.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (828)
2649

>  <Formula> (828)
C19H17F2N3O5

>  <MolWeight> (828)
405.3521864

>  <Cat> (828)
S7766

>  <Name> (828)
Cabotegravir (GSK1265744)

>  <Synonyms> (828)
GSK744, S/GSK1265744

>  <Target> (828)
Integrase

>  <Form> (828)
free base

>  <CAS> (828)
1051375-10-0

>  <URL> (828)
http://selleckchem.com/products/cabotegravir-gsk744-gsk1265744.html

$$$$
EPZ015666.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (829)
2651

>  <Formula> (829)
C20H25N5O3

>  <MolWeight> (829)
383.4442

>  <Cat> (829)
S7748

>  <Name> (829)
EPZ015666 (GSK3235025)

>  <Synonyms> (829)
GSK3235025

>  <Target> (829)
Histone Methyltransferase,PRMT

>  <Form> (829)
free base

>  <CAS> (829)
1616391-65-1

>  <URL> (829)
http://selleckchem.com/products/epz015666.html

$$$$
ANA-12.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (830)
2652

>  <Formula> (830)
C22H21N3O3S

>  <MolWeight> (830)
407.48544

>  <Cat> (830)
S7745

>  <Name> (830)
ANA-12

>  <Synonyms> (830)
N/A

>  <Target> (830)
Trk receptor

>  <Form> (830)
free base

>  <CAS> (830)
219766-25-3

>  <URL> (830)
http://selleckchem.com/products/ana-12.html

$$$$
CL-387785.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (831)
2657

>  <Formula> (831)
C18H13BrN4O

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>  <Cat> (831)
S7557

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CL-387785 (EKI-785)

>  <Synonyms> (831)
WAY-EKI 785

>  <Target> (831)
EGFR

>  <Form> (831)
free base

>  <CAS> (831)
194423-06-8

>  <URL> (831)
http://selleckchem.com/products/cl-387785-eki-785.html

$$$$
STF-083010.cdx
csChFnd80/07142514352D

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872573-93-8

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>  <URL> (835)
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   12.1981    0.0000    0.0000 N   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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  8  9  2  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
  4 12  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 11 19  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 24  1  0  0  0  0
  8 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (837)
2671

>  <Formula> (837)
C19H22N6O3S

>  <MolWeight> (837)
414.48138

>  <Cat> (837)
S7798

>  <Name> (837)
GNE-317

>  <Synonyms> (837)
N/A

>  <Target> (837)
PI3K

>  <Form> (837)
free base

>  <CAS> (837)
1394076-92-6

>  <URL> (837)
http://selleckchem.com/products/gne-317.html

$$$$
LDN-214117.cdx
csChFnd80/07142514352D

 31 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 N   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
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   10.9119    2.8000    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    2.1000    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
   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 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
    6.0622    4.2000    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
    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
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    2.4249    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
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    0.0000    4.9000    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
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  8 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  8  1  0  0  0  0
  7 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  7  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  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (838)
2673

>  <Formula> (838)
C25H29N3O3

>  <MolWeight> (838)
419.51606

>  <Cat> (838)
S7627

>  <Name> (838)
LDN-214117

>  <Synonyms> (838)
N/A

>  <Target> (838)
TGF-beta/Smad

>  <Form> (838)
free base

>  <CAS> (838)
1627503-67-6

>  <URL> (838)
http://selleckchem.com/products/ldn-214117.html

$$$$
Purvalanol A.cdx
csChFnd80/07142514352D

 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> (839)
2675

>  <Formula> (839)
C19H25ClN6O

>  <MolWeight> (839)
388.8944

>  <Cat> (839)
S7793

>  <Name> (839)
Purvalanol A

>  <Synonyms> (839)
N/A

>  <Target> (839)
Apoptosis related,Autophagy,CDK

>  <Form> (839)
free base

>  <CAS> (839)
212844-53-6

>  <URL> (839)
http://selleckchem.com/products/purvalanol-a.html

$$$$
AZD2932.cdx
csChFnd80/07142514352D

 33 36  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
    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 N   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 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
    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
    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
    6.0622    4.2000    0.0000 O   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
    8.4871    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
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    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
   10.9119    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
   13.3368    7.0000    0.0000 N   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
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6956    4.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0650    4.6166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    5.8290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8282    6.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1573    5.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9964    4.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7175    7.2584    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
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 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
 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
 23 25  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  1  0  0  0  0
 30 26  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (840)
2676

>  <Formula> (840)
C24H25N5O4

>  <MolWeight> (840)
447.4864

>  <Cat> (840)
S7003

>  <Name> (840)
AZD2932

>  <Synonyms> (840)
N/A

>  <Target> (840)
c-Kit,FLT3,PDGFR,VEGFR

>  <Form> (840)
free base

>  <CAS> (840)
883986-34-3

>  <URL> (840)
http://selleckchem.com/products/azd2932.html

$$$$
NU1025.cdx
csChFnd80/07142514352D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4309    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2215    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    1.4105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    3.5052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674    1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276    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
  7  8  2  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
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <Mol_ID> (841)
2677

>  <Formula> (841)
C9H8N2O2

>  <MolWeight> (841)
176.17202

>  <Cat> (841)
S7730

>  <Name> (841)
NU1025

>  <Synonyms> (841)
NSC 696807

>  <Target> (841)
PARP

>  <Form> (841)
free base

>  <CAS> (841)
90417-38-2

>  <URL> (841)
http://selleckchem.com/products/nu1025.html

$$$$
Anisomycin.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (842)
2679

>  <Formula> (842)
C14H19NO4

>  <MolWeight> (842)
265.30496

>  <Cat> (842)
S7409

>  <Name> (842)
Anisomycin

>  <Synonyms> (842)
Flagecidin, Wuningmeisu C

>  <Target> (842)
Apoptosis related,Autophagy,JNK

>  <Form> (842)
free base

>  <CAS> (842)
22862-76-6

>  <URL> (842)
http://selleckchem.com/products/anisomycin.html

$$$$
MHY1485.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (843)
2680

>  <Formula> (843)
C17H21N7O4

>  <MolWeight> (843)
387.39314

>  <Cat> (843)
S7811

>  <Name> (843)
MHY1485

>  <Synonyms> (843)
N/A

>  <Target> (843)
Autophagy,mTOR

>  <Form> (843)
free base

>  <CAS> (843)
326914-06-1

>  <URL> (843)
http://selleckchem.com/products/mhy1485.html

$$$$
SU6656.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (844)
2682

>  <Formula> (844)
C19H21N3O3S

>  <MolWeight> (844)
371.45334

>  <Cat> (844)
S7774

>  <Name> (844)
SU6656

>  <Synonyms> (844)
N/A

>  <Target> (844)
Src

>  <Form> (844)
free base

>  <CAS> (844)
330161-87-0

>  <URL> (844)
http://selleckchem.com/products/su6656.html

$$$$
A-438079 HCl.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (845)
2683

>  <Formula> (845)
C13H10Cl3N5

>  <MolWeight> (845)
342.611

>  <Cat> (845)
S7705

>  <Name> (845)
A-438079 HCl

>  <Synonyms> (845)
N/A

>  <Target> (845)
P2 Receptor

>  <Form> (845)
Hydrochloride

>  <CAS> (845)
899431-18-6

>  <URL> (845)
http://selleckchem.com/products/a-438079-hcl.html

$$$$
KNK437.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (846)
2684

>  <Formula> (846)
C13H11NO4

>  <MolWeight> (846)
245.23074

>  <Cat> (846)
S7750

>  <Name> (846)
KNK437

>  <Synonyms> (846)
N/A

>  <Target> (846)
HSP (HSP90)

>  <Form> (846)
free base

>  <CAS> (846)
218924-25-5

>  <URL> (846)
http://selleckchem.com/products/knk437.html

$$$$
D 4476.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (847)
2686

>  <Formula> (847)
C23H18N4O3

>  <MolWeight> (847)
398.41402

>  <Cat> (847)
S7642

>  <Name> (847)
D 4476

>  <Synonyms> (847)
N/A

>  <Target> (847)
Casein Kinase

>  <Form> (847)
free base

>  <CAS> (847)
301836-43-1

>  <URL> (847)
http://selleckchem.com/products/d-4476.html

$$$$
AT7519 HCl.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (848)
2688

>  <Formula> (848)
C16H18Cl3N5O2

>  <MolWeight> (848)
418.70542

>  <Cat> (848)
S7808

>  <Name> (848)
AT7519 HCl

>  <Synonyms> (848)
N/A

>  <Target> (848)
CDK

>  <Form> (848)
Hydrochloride

>  <CAS> (848)
902135-91-5

>  <URL> (848)
http://selleckchem.com/products/at7519-hcl.html

$$$$
GSK J1.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (849)
2692

>  <Formula> (849)
C22H23N5O2

>  <MolWeight> (849)
389.45032

>  <Cat> (849)
S7581

>  <Name> (849)
GSK J1

>  <Synonyms> (849)
N/A

>  <Target> (849)
Histone Demethylase,JMJD

>  <Form> (849)
free base

>  <CAS> (849)
1373422-53-7

>  <URL> (849)
http://selleckchem.com/products/gsk-j1.html

$$$$
BG45.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (850)
2693

>  <Formula> (850)
C11H10N4O

>  <MolWeight> (850)
214.2233

>  <Cat> (850)
S7689

>  <Name> (850)
BG45

>  <Synonyms> (850)
N/A

>  <Target> (850)
HDAC

>  <Form> (850)
free base

>  <CAS> (850)
926259-99-6

>  <URL> (850)
http://selleckchem.com/products/bg45.html

$$$$
HTH-01-015.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (851)
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>  <Formula> (851)
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>  <Cat> (851)
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>  <Synonyms> (851)
N/A

>  <Target> (851)
AMPK

>  <Form> (851)
free base

>  <CAS> (851)
1613724-42-7

>  <URL> (851)
http://selleckchem.com/products/hth-01-015.html

$$$$
BVD-523.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (852)
2696

>  <Formula> (852)
C21H22Cl2N4O2

>  <MolWeight> (852)
433.33098

>  <Cat> (852)
S7854

>  <Name> (852)
Ulixertinib (BVD-523)

>  <Synonyms> (852)
VRT752271

>  <Target> (852)
ERK

>  <Form> (852)
free base

>  <CAS> (852)
869886-67-9

>  <URL> (852)
http://selleckchem.com/products/ulixertinib-bvd-523-vrt752271.html

$$$$
Licochalcone A.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (853)
2699

>  <Formula> (853)
C21H22O4

>  <MolWeight> (853)
338.39698

>  <Cat> (853)
S7828

>  <Name> (853)
Licochalcone A

>  <Synonyms> (853)
N/A

>  <Target> (853)
Estrogen/progestogen Receptor

>  <Form> (853)
free base

>  <CAS> (853)
58749-22-7

>  <URL> (853)
http://selleckchem.com/products/licochalcone-a.html

$$$$
E3330.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (854)
2700

>  <Formula> (854)
C21H30O6

>  <MolWeight> (854)
378.4593

>  <Cat> (854)
S7445

>  <Name> (854)
APX-3330

>  <Synonyms> (854)
E3330

>  <Target> (854)
DNA/RNA Synthesis,NF-¦ÊB

>  <Form> (854)
free base

>  <CAS> (854)
136164-66-4

>  <URL> (854)
http://selleckchem.com/products/e3330.html

$$$$

csChFnd80/07142514352D

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>  <Mol_ID> (855)
2705

>  <Formula> (855)
C26H28N4O3

>  <MolWeight> (855)
444.52552

>  <Cat> (855)
S7921

>  <Name> (855)
DEL-22379

>  <Synonyms> (855)
N/A

>  <Target> (855)
ERK

>  <Form> (855)
free base

>  <CAS> (855)
181223-80-3

>  <URL> (855)
http://selleckchem.com/products/del-22379.html

$$$$
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csChFnd80/07142514352D

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STAT

>  <Form> (856)
free base

>  <CAS> (856)
83280-65-3

>  <URL> (856)
http://selleckchem.com/products/napabucasin.html

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N/A

>  <Target> (857)
GLUT

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free base

>  <CAS> (857)
724741-75-7

>  <URL> (857)
http://selleckchem.com/products/stf-31.html

$$$$
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>  <Formula> (858)
C21H24N4O3

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PFI-4

>  <Synonyms> (858)
N/A

>  <Target> (858)
Epigenetic Reader Domain

>  <Form> (858)
free base

>  <CAS> (858)
900305-37-5

>  <URL> (858)
http://selleckchem.com/products/pfi-4.html

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csChFnd80/07142514352D

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O4I2

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N/A

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OCT

>  <Form> (859)
free base

>  <CAS> (859)
165682-93-9

>  <URL> (859)
http://selleckchem.com/products/o4i2.html

$$$$
CH5126766 (RO5126766).cdx
csChFnd80/07142514352D

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>  <Mol_ID> (860)
2714

>  <Formula> (860)
C21H18FN5O5S

>  <MolWeight> (860)
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>  <Cat> (860)
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>  <Name> (860)
Avutometinib

>  <Synonyms> (860)
RO5126766,CH5126766,VS 6766, CKI-27, R-7304, RG-7304

>  <Target> (860)
MEK,Raf

>  <Form> (860)
free base

>  <CAS> (860)
946128-88-7

>  <URL> (860)
http://selleckchem.com/products/ro5126766-ch5126766.html

$$$$
ABC294640.cdx
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M  END
>  <Mol_ID> (861)
2715

>  <Formula> (861)
C23H25ClN2O

>  <MolWeight> (861)
380.9104

>  <Cat> (861)
S7174

>  <Name> (861)
Opaganib (ABC294640)

>  <Synonyms> (861)
N/A

>  <Target> (861)
SPHK

>  <Form> (861)
free base

>  <CAS> (861)
915385-81-8

>  <URL> (861)
http://selleckchem.com/products/abc294640.html

$$$$
Spautin-1.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (862)
2716

>  <Formula> (862)
C15H11F2N3

>  <MolWeight> (862)
271.2647464

>  <Cat> (862)
S7888

>  <Name> (862)
Spautin-1

>  <Synonyms> (862)
N/A

>  <Target> (862)
Apoptosis related,Autophagy,DUB

>  <Form> (862)
free base

>  <CAS> (862)
1262888-28-7

>  <URL> (862)
http://selleckchem.com/products/spautin-1.html

$$$$
DASA-58.cdx
csChFnd80/07142514352D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (863)
2718

>  <Formula> (863)
C19H23N3O6S2

>  <MolWeight> (863)
453.53242

>  <Cat> (863)
S7928

>  <Name> (863)
DASA-58

>  <Synonyms> (863)
N/A

>  <Target> (863)
PKM

>  <Form> (863)
free base

>  <CAS> (863)
1203494-49-8

>  <URL> (863)
http://selleckchem.com/products/dasa-58.html

$$$$
6-Thio-dG.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (864)
2719

>  <Formula> (864)
C10H13N5O3S

>  <MolWeight> (864)
283.30692

>  <Cat> (864)
S7757

>  <Name> (864)
6-Thio-dG

>  <Synonyms> (864)
¦Â-TGdR

>  <Target> (864)
DNA/RNA Synthesis

>  <Form> (864)
free base

>  <CAS> (864)
789-61-7

>  <URL> (864)
http://selleckchem.com/products/6-thio-dg.html

$$$$
Coelenterazine.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (865)
2721

>  <Formula> (865)
C26H21N3O3

>  <MolWeight> (865)
423.46324

>  <Cat> (865)
S7777

>  <Name> (865)
Coelenterazine

>  <Synonyms> (865)
N/A

>  <Target> (865)
Dyes

>  <Form> (865)
free base

>  <CAS> (865)
55779-48-1

>  <URL> (865)
http://selleckchem.com/products/coelenterazine.html

$$$$
SKF38393.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (866)
2722

>  <Formula> (866)
C16H18ClNO2

>  <MolWeight> (866)
291.77262

>  <Cat> (866)
S7993

>  <Name> (866)
SKF38393 HCl

>  <Synonyms> (866)
N/A

>  <Target> (866)
Dopamine Receptor

>  <Form> (866)
Hydrochloride

>  <CAS> (866)
62717-42-4

>  <URL> (866)
http://selleckchem.com/products/skf38393-hcl.html

$$$$
ORY-1001.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (867)
2723

>  <Formula> (867)
C15H24Cl2N2

>  <MolWeight> (867)
303.27046

>  <Cat> (867)
S7795

>  <Name> (867)
Iadademstat (ORY-1001) 2HCl

>  <Synonyms> (867)
RG-6016

>  <Target> (867)
Histone Demethylase,LSD1

>  <Form> (867)
dihydrochloride

>  <CAS> (867)
1431326-61-2

>  <URL> (867)
http://selleckchem.com/products/ory-1001-rg-6016.html

$$$$
VTX-2337.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (868)
2724

>  <Formula> (868)
C28H34N4O2

>  <MolWeight> (868)
458.59516

>  <Cat> (868)
S7161

>  <Name> (868)
Motolimod (VTX-2337)

>  <Synonyms> (868)
N/A

>  <Target> (868)
TLR

>  <Form> (868)
free base

>  <CAS> (868)
926927-61-9

>  <URL> (868)
http://selleckchem.com/products/motolimod-vtx-2337.html

$$$$
O4I1.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (869)
2725

>  <Formula> (869)
C16H15NO2

>  <MolWeight> (869)
253.2958

>  <Cat> (869)
S7943

>  <Name> (869)
O4I1

>  <Synonyms> (869)
N/A

>  <Target> (869)
OCT

>  <Form> (869)
free base

>  <CAS> (869)
175135-47-4

>  <URL> (869)
http://selleckchem.com/products/o4i1.html

$$$$
NCT-501.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (870)
2726

>  <Formula> (870)
C21H32N6O3

>  <MolWeight> (870)
416.51718

>  <Cat> (870)
S7941

>  <Name> (870)
NCT-501

>  <Synonyms> (870)
N/A

>  <Target> (870)
Dehydrogenase

>  <Form> (870)
free base

>  <CAS> (870)
1802088-50-1

>  <URL> (870)
http://selleckchem.com/products/nct-501.html

$$$$
EPI-001.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (871)
2727

>  <Formula> (871)
C21H27ClO5

>  <MolWeight> (871)
394.88908

>  <Cat> (871)
S7955

>  <Name> (871)
EPI-001

>  <Synonyms> (871)
N/A

>  <Target> (871)
Androgen Receptor,PPAR

>  <Form> (871)
free base

>  <CAS> (871)
227947-06-0

>  <URL> (871)
http://selleckchem.com/products/epi-001.html

$$$$
LM-3334 VX-509.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (872)
2731

>  <Formula> (872)
C18H19F3N6O

>  <MolWeight> (872)
392.3782696

>  <Cat> (872)
S7541

>  <Name> (872)
Decernotinib (VX-509)

>  <Synonyms> (872)
N/A

>  <Target> (872)
JAK

>  <Form> (872)
free base

>  <CAS> (872)
944842-54-0

>  <URL> (872)
http://selleckchem.com/products/decernotinib-vx-509.html

$$$$
AZD3759.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (873)
2733

>  <Formula> (873)
C22H23ClFN5O3

>  <MolWeight> (873)
459.9011232

>  <Cat> (873)
S7971

>  <Name> (873)
Zorifertinib (AZD3759)

>  <Synonyms> (873)
N/A

>  <Target> (873)
EGFR

>  <Form> (873)
free base

>  <CAS> (873)
1626387-80-1

>  <URL> (873)
http://selleckchem.com/products/azd3759.html

$$$$
Voxtalisib (XL765, SAR245409).cdx
csChFnd80/07142514352D

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>  <Mol_ID> (874)
2734

>  <Formula> (874)
C13H14N6O

>  <MolWeight> (874)
270.28986

>  <Cat> (874)
S7646

>  <Name> (874)
Voxtalisib (XL765)

>  <Synonyms> (874)
SAR245409

>  <Target> (874)
mTOR,PI3K

>  <Form> (874)
free base

>  <CAS> (874)
934493-76-2

>  <URL> (874)
http://selleckchem.com/products/voxtalisib-xl765-sar245409.html

$$$$
PS-1145.cdx
csChFnd80/07142514352D

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N/A

>  <Target> (875)
I¦ÊB/IKK

>  <Form> (875)
free base

>  <CAS> (875)
431898-65-6

>  <URL> (875)
http://selleckchem.com/products/ps-1145.html

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NVP-TNKS656.cdx
csChFnd80/07142514352D

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2736

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NVP-TNKS656

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N/A

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PARP

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free base

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1419949-20-4

>  <URL> (876)
http://selleckchem.com/products/nvp-tnks656.html

$$$$
D-Luciferin.cdx
csChFnd80/07142514352D

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C11H8N2O3S2

>  <MolWeight> (877)
280.32282

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S7763

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D-Luciferin

>  <Synonyms> (877)
Firefly luciferin

>  <Target> (877)
Dyes

>  <Form> (877)
free base

>  <CAS> (877)
2591-17-5

>  <URL> (877)
http://selleckchem.com/products/d-luciferin.html

$$$$
LJI308.cdx
csChFnd80/07142514352D

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2738

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C21H18F2N2O2

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LJI308

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N/A

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S6 Kinase

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free base

>  <CAS> (878)
1627709-94-7

>  <URL> (878)
http://selleckchem.com/products/lji308.html

$$$$
FG-2216.cdx
csChFnd80/07142514352D

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S7979

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FG-2216

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N/A

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HIF

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free base

>  <CAS> (879)
223387-75-5

>  <URL> (879)
http://selleckchem.com/products/fg-2216.html

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PX-12.cdx
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>  <Name> (880)
PX-12

>  <Synonyms> (880)
DB05448, 1-methyl propyl 2-imidazolyl disulfide

>  <Target> (880)
COVID-19,Thioredoxin

>  <Form> (880)
free base

>  <CAS> (880)
141400-58-0

>  <URL> (880)
http://selleckchem.com/products/px-12.html

$$$$
Ozanimod.cdx
csChFnd80/07142514352D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.2925   10.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6877   10.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2508   11.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9949   14.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8144   13.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375   12.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3814    0.0000    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
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  3  0  0  0  0
  2 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
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 17 13  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
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 23 18  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 23  1  0  0  0  0
 24 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (881)
2742

>  <Formula> (881)
C23H24N4O3

>  <MolWeight> (881)
404.46166

>  <Cat> (881)
S7952

>  <Name> (881)
Ozanimod (RPC1063)

>  <Synonyms> (881)
N/A

>  <Target> (881)
S1P Receptor

>  <Form> (881)
free base

>  <CAS> (881)
1306760-87-1

>  <URL> (881)
http://selleckchem.com/products/ozanimod-rpc1063.html

$$$$
SGC707.cdx
csChFnd80/07142514352D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    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    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    1.4000    0.0000 C   0  0  0  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
    6.0622    1.4000    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
    8.4871    1.4000    0.0000 N   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
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   13.4033    1.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6401    3.7834    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
  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
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 12 13  1  0  0  0  0
 12 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
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
>  <Mol_ID> (882)
2743

>  <Formula> (882)
C16H18N4O2

>  <MolWeight> (882)
298.33972

>  <Cat> (882)
S7832

>  <Name> (882)
SGC707

>  <Synonyms> (882)
N/A

>  <Target> (882)
Histone Methyltransferase,PRMT

>  <Form> (882)
free base

>  <CAS> (882)
1687736-54-4

>  <URL> (882)
http://selleckchem.com/products/sgc707.html

$$$$
KD025 (SLx-2119).cdx
csChFnd80/07142514352D

 34 38  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
    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
    2.4249    4.2000    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
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    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
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    2.8000    0.0000 O   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 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   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
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    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
  4  5  1  0  0  0  0
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 14 18  1  0  0  0  0
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 20 15  1  0  0  0  0
  8 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
 25 26  2  0  0  0  0
 26 21  1  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
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (883)
2744

>  <Formula> (883)
C26H24N6O2

>  <MolWeight> (883)
452.50776

>  <Cat> (883)
S7936

>  <Name> (883)
Belumosudil (KD025)

>  <Synonyms> (883)
SLx-2119

>  <Target> (883)
ROCK

>  <Form> (883)
free base

>  <CAS> (883)
911417-87-3

>  <URL> (883)
http://selleckchem.com/products/kd025-(slx-2119).html

$$$$
GSK2879552.cdx
csChFnd80/07142514352D

 29 30  0  0  0  0  0  0  0  0999 V2000
    4.4018    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4018    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6142    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8266    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8266    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6142    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0391    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4391    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7391    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6515    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8597    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0680    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0680    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2804    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4928    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4928    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2804    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7010    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9093    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1217    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3341    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3341    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5424    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   22.0755    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
  7  5  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  7  1  0  0  0  0
  8 10  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 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 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> (884)
2745

>  <Formula> (884)
C23H30Cl2N2O2

>  <MolWeight> (884)
437.4025

>  <Cat> (884)
S7796

>  <Name> (884)
GSK2879552 2HCl

>  <Synonyms> (884)
N/A

>  <Target> (884)
Histone Demethylase,LSD1

>  <Form> (884)
dihydrochloride

>  <CAS> (884)
1902123-72-1

>  <URL> (884)
http://selleckchem.com/products/gsk2879552-2hcl.html

$$$$
STA-21.cdx
csChFnd80/07142514352D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (885)
2747

>  <Formula> (885)
C19H14O4

>  <MolWeight> (885)
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>  <Cat> (885)
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>  <Name> (885)
Ochromycinone (STA-21)

>  <Synonyms> (885)
N/A

>  <Target> (885)
STAT

>  <Form> (885)
free base

>  <CAS> (885)
111540-00-2

>  <URL> (885)
http://selleckchem.com/products/sta-21.html

$$$$
CC-223.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (886)
2748

>  <Formula> (886)
C21H27N5O3

>  <MolWeight> (886)
397.47078

>  <Cat> (886)
S7886

>  <Name> (886)
Onatasertib (CC 223)

>  <Synonyms> (886)
ATG-008

>  <Target> (886)
mTOR

>  <Form> (886)
free base

>  <CAS> (886)
1228013-30-6

>  <URL> (886)
http://selleckchem.com/products/cc-223.html

$$$$
BEC Hydrochloride.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (887)
2749

>  <Formula> (887)
C5H13BClNO4S

>  <MolWeight> (887)
229.49002

>  <Cat> (887)
S7929

>  <Name> (887)
BEC HCl

>  <Synonyms> (887)
N/A

>  <Target> (887)
Arginase

>  <Form> (887)
hydrochloride salt

>  <CAS> (887)
222638-67-7

>  <URL> (887)
http://selleckchem.com/products/bec-hydrochloride.html

$$$$
PD-1PD-L1 inhibitor 1.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (888)
2751

>  <Formula> (888)
C29H33NO5

>  <MolWeight> (888)
475.57602

>  <Cat> (888)
S7911

>  <Name> (888)
BMS-1 (PD-1/PD-L1 inhibitor 1)

>  <Synonyms> (888)
PD1-PDL1-IN1

>  <Target> (888)
PD-1/PD-L1

>  <Form> (888)
free base

>  <CAS> (888)
1675201-83-8

>  <URL> (888)
http://selleckchem.com/products/pd-1-pd-l1-inhibitor-1.html

$$$$
LJH685.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (889)
2752

>  <Formula> (889)
C22H21F2N3O

>  <MolWeight> (889)
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>  <Cat> (889)
S7870

>  <Name> (889)
LJH685

>  <Synonyms> (889)
N/A

>  <Target> (889)
S6 Kinase

>  <Form> (889)
free base

>  <CAS> (889)
1627710-50-2

>  <URL> (889)
http://selleckchem.com/products/ljh685.html

$$$$
GSK2141795.cdx
csChFnd80/07142514352D

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Calcium Channel

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free base

>  <CAS> (891)
71145-03-4

>  <URL> (891)
http://selleckchem.com/products/bay-k-8644.html

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free base

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1383716-33-3

>  <URL> (892)
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free base

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1645286-75-4

>  <URL> (893)
http://selleckchem.com/products/az6102.html

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>  <Formula> (894)
C16H11BrN2O

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S7917

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Kenpaullone

>  <Synonyms> (894)
9-Bromopaullone, NSC-664704

>  <Target> (894)
CDK

>  <Form> (894)
free base

>  <CAS> (894)
142273-20-9

>  <URL> (894)
http://selleckchem.com/products/kenpaullone.html

$$$$
WZB117.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (895)
2758

>  <Formula> (895)
C20H13FO6

>  <MolWeight> (895)
368.3120232

>  <Cat> (895)
S7927

>  <Name> (895)
WZB117

>  <Synonyms> (895)
N/A

>  <Target> (895)
GLUT

>  <Form> (895)
free base

>  <CAS> (895)
1223397-11-2

>  <URL> (895)
http://selleckchem.com/products/wzb117.html

$$$$
I-BRD9 (GSK602).cdx
csChFnd80/07142514352D

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>  <Mol_ID> (896)
2760

>  <Formula> (896)
C22H22F3N3O3S2

>  <MolWeight> (896)
497.5535896

>  <Cat> (896)
S7835

>  <Name> (896)
I-BRD9

>  <Synonyms> (896)
GSK602

>  <Target> (896)
Epigenetic Reader Domain

>  <Form> (896)
free base

>  <CAS> (896)
1714146-59-4

>  <URL> (896)
http://selleckchem.com/products/i-brd9-gsk602.html

$$$$
PIK-III.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (897)
2761

>  <Formula> (897)
C17H17N7

>  <MolWeight> (897)
319.36378

>  <Cat> (897)
S7683

>  <Name> (897)
PIK-III

>  <Synonyms> (897)
VPS34-IN2

>  <Target> (897)
Autophagy,LC3,PI3K

>  <Form> (897)
free base

>  <CAS> (897)
1383716-40-2

>  <URL> (897)
http://selleckchem.com/products/pik-iii.html

$$$$
CB1954.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (898)
2763

>  <Formula> (898)
C9H8N4O5

>  <MolWeight> (898)
252.18362

>  <Cat> (898)
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>  <Name> (898)
CB1954

>  <Synonyms> (898)
Tretazicar, NSC 115829

>  <Target> (898)
DNA alkylator

>  <Form> (898)
free base

>  <CAS> (898)
21919-05-1

>  <URL> (898)
http://selleckchem.com/products/cb1954.html

$$$$
SCR7.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (899)
2769

>  <Formula> (899)
C18H12N4OS

>  <MolWeight> (899)
332.37908

>  <Cat> (899)
S7742

>  <Name> (899)
SCR7

>  <Synonyms> (899)
N/A

>  <Target> (899)
CRISPR/Cas9,DNA/RNA Synthesis

>  <Form> (899)
free base

>  <CAS> (899)
14892-97-8

>  <URL> (899)
http://selleckchem.com/products/scr7.html

$$$$
MRT68921.cdx
csChFnd80/07142514352D

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A   35
xHCl
M  END
>  <Mol_ID> (900)
2770

>  <Formula> (900)
C26H36N6O2R

>  <MolWeight> (900)
464.60304

>  <Cat> (900)
S7948

>  <Name> (900)
MRT67307 HCl

>  <Synonyms> (900)
N/A

>  <Target> (900)
Autophagy,I¦ÊB/IKK,TBK1,ULK

>  <Form> (900)
hydrochloride

>  <CAS> (900)
1781882-89-0

>  <URL> (900)
https://www.selleckchem.com/products/mrt67307-hcl.html

$$$$
MRT67307.cdx
csChFnd80/07142514352D

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A   33
XHCl
M  END
>  <Mol_ID> (901)
2771

>  <Formula> (901)
C25H34N6OR

>  <MolWeight> (901)
434.57706

>  <Cat> (901)
S7949

>  <Name> (901)
MRT68921 HCl

>  <Synonyms> (901)
N/A

>  <Target> (901)
Autophagy,ULK

>  <Form> (901)
hydrochloride

>  <CAS> (901)
2070014-87-6

>  <URL> (901)
http://selleckchem.com/products/mrt68921.html

$$$$
DEET.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (902)
2772

>  <Formula> (902)
C12H17NO

>  <MolWeight> (902)
191.26948

>  <Cat> (902)
S4521

>  <Name> (902)
DEET

>  <Synonyms> (902)
N,N-Diethyl-meta-toluamide, diethyltoluamide

>  <Target> (902)
Anti-infection

>  <Form> (902)
free base

>  <CAS> (902)
134-62-3

>  <URL> (902)
http://selleckchem.com/products/deet.html

$$$$
MI-136.cdx
csChFnd80/07142514352D

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 32 33  3  0  0  0  0
M  END
>  <Mol_ID> (903)
2773

>  <Formula> (903)
C23H21F3N6S

>  <MolWeight> (903)
470.5132496

>  <Cat> (903)
S7815

>  <Name> (903)
MI-136

>  <Synonyms> (903)
N/A

>  <Target> (903)
Histone Methyltransferase,MLL

>  <Form> (903)
free base

>  <CAS> (903)
1628316-74-4

>  <URL> (903)
http://selleckchem.com/products/mi-136.html

$$$$
A-366.cdx
csChFnd80/07142514352D

 24 27  0  0  0  0  0  0  0  0999 V2000
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  1  7  1  0  0  0  0
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  2  9  1  0  0  0  0
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 23 20  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
>  <Mol_ID> (904)
2774

>  <Formula> (904)
C19H27N3O2

>  <MolWeight> (904)
329.43658

>  <Cat> (904)
S7572

>  <Name> (904)
A-366

>  <Synonyms> (904)
N/A

>  <Target> (904)
G9a/GLP,Histone Methyltransferase

>  <Form> (904)
free base

>  <CAS> (904)
1527503-11-2

>  <URL> (904)
http://selleckchem.com/products/a-366.html

$$$$
SKF96365.cdx
csChFnd80/07142514352D

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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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  6  9  1  0  0  0  0
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 11 12  1  0  0  0  0
 10 13  1  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
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 17 18  1  0  0  0  0
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 27 13  1  0  0  0  0
M  END
>  <Mol_ID> (905)
2780

>  <Formula> (905)
C22H27ClN2O3

>  <MolWeight> (905)
402.91438

>  <Cat> (905)
S7999

>  <Name> (905)
SKF96365

>  <Synonyms> (905)
N/A

>  <Target> (905)
TRP Channel

>  <Form> (905)
hydrochloride

>  <CAS> (905)
130495-35-1

>  <URL> (905)
http://selleckchem.com/products/skf96365.html

$$$$
TRx0237 (LMTX).cdx
csChFnd80/07142514352D

 30 30  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8478    1.4082    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
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 14  9  1  0  0  0  0
  2 15  1  0  0  0  0
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 22 24  2  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (906)
2786

>  <Formula> (906)
C18H27N3O6S3

>  <MolWeight> (906)
477.61848

>  <Cat> (906)
S7762

>  <Name> (906)
TRx0237 (LMTX) mesylate

>  <Synonyms> (906)
Hydromethylthionine mesylate

>  <Target> (906)
Microtubule Associated

>  <Form> (906)
Dimesylate

>  <CAS> (906)
1236208-20-0

>  <URL> (906)
http://selleckchem.com/products/trx0237-lmtx-mesylate.html

$$$$
PRIMA-1.cdx
csChFnd80/07142514352D

 13 14  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
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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  3  1  0  0  0  0
  5  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
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 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (907)
2793

>  <Formula> (907)
C9H15NO3

>  <MolWeight> (907)
185.2203

>  <Cat> (907)
S7723

>  <Name> (907)
PRIMA-1

>  <Synonyms> (907)
2,2-Bis(hydroxymethyl)-3-quinuclidinone

>  <Target> (907)
p53

>  <Form> (907)
free base

>  <CAS> (907)
5608-24-2

>  <URL> (907)
http://selleckchem.com/products/prima-1.html

$$$$
S4712 Diethylmaleate.cdx
csChFnd80/07142514352D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4000    2.4249    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
    9.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    2.4249    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
  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
  3  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
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (908)
2797

>  <Formula> (908)
C8H12O4

>  <MolWeight> (908)
172.17848

>  <Cat> (908)
S4712

>  <Name> (908)
Diethylmaleate

>  <Synonyms> (908)
Diethyl ester, Maleic acid diethyl ester

>  <Target> (908)
NF-¦ÊB,Nrf2

>  <Form> (908)
Free Base

>  <CAS> (908)
141-05-9

>  <URL> (908)
http://selleckchem.com/products/diethylmaleate.html

$$$$
AZD8835.cdx
csChFnd80/07142514352D

 34 37  0  0  0  0  0  0  0  0999 V2000
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   11.5287    0.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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PI3K

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free base

>  <CAS> (909)
1620576-64-8

>  <URL> (909)
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>  <Cat> (910)
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>  <Synonyms> (910)
N/A

>  <Target> (910)
Apoptosis related,Syk

>  <Form> (910)
dihydrochloride

>  <CAS> (910)
648903-57-5

>  <URL> (910)
http://selleckchem.com/products/bay-61-3606.html

$$$$
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>  <Cat> (911)
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>  <Name> (911)
BMS-911543

>  <Target> (911)
JAK

>  <Form> (911)
free base

>  <CAS> (911)
1271022-90-2

>  <URL> (911)
http://selleckchem.com/products/bms-911543.html

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>  <Synonyms> (912)
N/A

>  <Target> (912)
Bcl-2

>  <Form> (912)
free base

>  <CAS> (912)
1909226-00-1

>  <URL> (912)
http://selleckchem.com/products/bda-366.html

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    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    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
    8.4870    5.6000    0.0000 C   0  0  2  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
    9.6995    7.7000    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    7.7000    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
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    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
  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
  2 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
  4 17  1  0  0  0  0
 18 17  1  6  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
 19 24  1  6  0  0  0
 15 25  1  0  0  0  0
 14 26  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (913)
2811

>  <Formula> (913)
C18H25N7O

>  <MolWeight> (913)
355.4374

>  <Cat> (913)
S7286

>  <Name> (913)
RO9021

>  <Synonyms> (913)
N/A

>  <Target> (913)
Syk

>  <Form> (913)
free base

>  <CAS> (913)
1446790-62-0

>  <URL> (913)
http://selleckchem.com/products/ro9021.html

$$$$
CA-074 methyl ester.cdx
csChFnd80/07142514352D

 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
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    6.0622    2.1756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.7622    0.9632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    2.1756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.8870    2.1756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0995    2.8756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3119    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    4.2756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3119    4.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    4.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    0.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7401    3.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4663    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    6.3756    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
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  1  0  0  0
 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
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 14 18  2  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
 23 19  1  0  0  0  0
 20 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
>  <Mol_ID> (914)
2813

>  <Formula> (914)
C19H31N3O6

>  <MolWeight> (914)
397.46594

>  <Cat> (914)
S7420

>  <Name> (914)
CA-074 methyl ester (CA-074 Me)

>  <Synonyms> (914)
Cathepsin B Inhibitor IV

>  <Target> (914)
Cathepsin B,Cysteine Protease

>  <Form> (914)
free base

>  <CAS> (914)
147859-80-1

>  <URL> (914)
http://selleckchem.com/products/ca-074-methyl-ester.html

$$$$
CC-115.cdx
csChFnd80/07142514352D

 25 28  0  0  0  0  0  0  0  0999 V2000
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    9.4904    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9152    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    6.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.3306    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
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  8 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  8  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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  2  0  0  0  0
  7 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25  7  1  0  0  0  0
M  END
>  <Mol_ID> (915)
2814

>  <Formula> (915)
C16H16N8O

>  <MolWeight> (915)
336.35124

>  <Cat> (915)
S7891

>  <Name> (915)
CC-115

>  <Synonyms> (915)
N/A

>  <Target> (915)
DNA-PK,mTOR

>  <Form> (915)
free base

>  <CAS> (915)
1228013-15-7

>  <URL> (915)
http://selleckchem.com/products/cc-115.html

$$$$
APR-246 (PRIMA-1MET).cdx
csChFnd80/07142514352D

 14 15  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 N   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
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8647    1.2252    0.0000 C   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
    3.6373    0.0000    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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  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
  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
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M  END
>  <Mol_ID> (916)
2816

>  <Formula> (916)
C10H17NO3

>  <MolWeight> (916)
199.24688

>  <Cat> (916)
S7724

>  <Name> (916)
Eprenetapopt (APR-246)

>  <Synonyms> (916)
PRIMA-1MET

>  <Target> (916)
Apoptosis related,Autophagy,p53

>  <Form> (916)
free base

>  <CAS> (916)
5291-32-7

>  <URL> (916)
http://selleckchem.com/products/apr-246-prima-1met.html

$$$$
NSC12.cdx
csChFnd80/07142514352D

 37 40  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 22 30  1  0  0  0  0
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 10 34  1  6  0  0  0
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 17 36  1  6  0  0  0
 12 37  1  1  0  0  0
M  END
>  <Mol_ID> (917)
2817

>  <Formula> (917)
C24H34F6O3

>  <MolWeight> (917)
484.5153792

>  <Cat> (917)
S7940

>  <Name> (917)
NSC12

>  <Synonyms> (917)
NSC 172285

>  <Target> (917)
FGFR

>  <Form> (917)
free base

>  <CAS> (917)
102586-30-1

>  <URL> (917)
http://selleckchem.com/products/nsc12.html

$$$$
GSK2269557.cdx
csChFnd80/07142514352D

 33 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (918)
2819

>  <Formula> (918)
C26H28N6O

>  <MolWeight> (918)
440.54012

>  <Cat> (918)
S7937

>  <Name> (918)
Nemiralisib

>  <Synonyms> (918)
GSK2269557

>  <Target> (918)
PI3K

>  <Form> (918)
free base

>  <CAS> (918)
1254036-71-9

>  <URL> (918)
http://selleckchem.com/products/gsk2269557.html

$$$$
LY3039478.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (919)
2820

>  <Formula> (919)
C22H23F3N4O4

>  <MolWeight> (919)
464.4376296

>  <Cat> (919)
S7169

>  <Name> (919)
Crenigacestat (LY3039478)

>  <Target> (919)
Gamma-secretase,Notch

>  <Form> (919)
free base

>  <CAS> (919)
1421438-81-4

>  <URL> (919)
http://selleckchem.com/products/ly3039478.html

$$$$
OTS514.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (920)
2824

>  <Formula> (920)
C21H21ClN2O2S

>  <MolWeight> (920)
400.92164

>  <Cat> (920)
S7652

>  <Name> (920)
OTS514 hydrochloride

>  <Synonyms> (920)
N/A

>  <Target> (920)
Apoptosis related,TOPK

>  <Form> (920)
hydrochloride

>  <CAS> (920)
2319647-76-0

>  <URL> (920)
http://selleckchem.com/products/ots514.html

$$$$
SAR-020106.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (921)
2825

>  <Formula> (921)
C19H19ClN6O

>  <MolWeight> (921)
382.84676

>  <Cat> (921)
S7740

>  <Name> (921)
SAR-020106

>  <Synonyms> (921)
N/A

>  <Target> (921)
Chk

>  <Form> (921)
free base

>  <CAS> (921)
1184843-57-9

>  <URL> (921)
http://selleckchem.com/products/sar-020106.html

$$$$
LY2857785.cdx
csChFnd80/07142514352D

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LY2857785

>  <Synonyms> (922)
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>  <Target> (922)
CDK

>  <Form> (922)
free base

>  <CAS> (922)
1619903-54-6

>  <URL> (922)
http://selleckchem.com/products/ly2857785.html

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>  <Formula> (923)
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>  <Cat> (923)
S7182

>  <Name> (923)
JTE 013

>  <Synonyms> (923)
N/A

>  <Target> (923)
S1P Receptor

>  <Form> (923)
free base

>  <CAS> (923)
383150-41-2

>  <URL> (923)
http://selleckchem.com/products/jte-013.html

$$$$
CC-122.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (924)
2831

>  <Formula> (924)
C14H14N4O3

>  <MolWeight> (924)
286.28596

>  <Cat> (924)
S7892

>  <Name> (924)
Avadomide (CC-122)

>  <Synonyms> (924)
N/A

>  <Target> (924)
E3 Ligase ,Immunology & Inflammation related

>  <Form> (924)
Free Base

>  <CAS> (924)
1015474-32-4

>  <URL> (924)
http://selleckchem.com/products/cc-122.html

$$$$
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csChFnd80/07142514352D

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>  <Mol_ID> (925)
2832

>  <Formula> (925)
C23H28N8O

>  <MolWeight> (925)
432.52142

>  <Cat> (925)
S7992

>  <Name> (925)
LDC4297 (LDC044297)

>  <Synonyms> (925)
N/A

>  <Target> (925)
CDK

>  <Form> (925)
free base

>  <CAS> (925)
1453834-21-3

>  <URL> (925)
http://selleckchem.com/products/ldc4297-ldc044297.html

$$$$
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 13 14  1  0  0  0  0
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  7 23  1  0  0  0  0
M  END
>  <Mol_ID> (926)
2834

>  <Formula> (926)
C19H16N2O2

>  <MolWeight> (926)
304.34254

>  <Cat> (926)
S7958

>  <Name> (926)
Lificiguat (YC-1)

>  <Synonyms> (926)
N/A

>  <Target> (926)
Guanylate Cyclase,HIF

>  <Form> (926)
free base

>  <CAS> (926)
170632-47-0

>  <URL> (926)
http://selleckchem.com/products/lificiguat-yc-1.html

$$$$
Bioymifi.cdx
csChFnd80/07142514352D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.2517    0.0000 C   0  0  0  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
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   17.8060    4.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (927)
2835

>  <Formula> (927)
C22H12BrN3O4S

>  <MolWeight> (927)
494.31738

>  <Cat> (927)
S7942

>  <Name> (927)
Bioymifi

>  <Synonyms> (927)
N/A

>  <Target> (927)
TNF-alpha

>  <Form> (927)
free base

>  <CAS> (927)
1420071-30-2

>  <URL> (927)
http://selleckchem.com/products/bioymifi.html

$$$$
Nazartinib (EGF816, NVS-816).cdx
csChFnd80/07142514352D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  7  1  1  0  0  0
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 32 34  1  0  0  0  0
  3 35  1  0  0  0  0
M  END
>  <Mol_ID> (928)
2836

>  <Formula> (928)
C26H31ClN6O2

>  <MolWeight> (928)
495.01634

>  <Cat> (928)
S7824

>  <Name> (928)
Nazartinib (EGF816)

>  <Synonyms> (928)
NVS-816

>  <Target> (928)
EGFR

>  <Form> (928)
free base

>  <CAS> (928)
1508250-71-2

>  <URL> (928)
http://selleckchem.com/products/nazartinib-egf816-nvs-816.html

$$$$
PRT-060318 (PRT318).cdx
csChFnd80/07142514352D

 27 27  0  0  0  0  0  0  0  0999 V2000
   11.4177    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4177    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4177    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 12  1  0  0  0  0
 13 12  1  1  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
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 18 13  1  0  0  0  0
 18 19  1  1  0  0  0
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M  END
>  <Mol_ID> (929)
2838

>  <Formula> (929)
C18H26Cl2N6O

>  <MolWeight> (929)
413.34464

>  <Cat> (929)
S7738

>  <Name> (929)
PRT-060318 2HCl

>  <Synonyms> (929)
PRT318

>  <Target> (929)
Syk

>  <Form> (929)
Dihydrochloride

>  <CAS> (929)
1194961-19-7 (free base)

>  <URL> (929)
http://selleckchem.com/products/prt-060318-prt318-3hcl.html

$$$$
A-196.cdx
csChFnd80/07142514352D

 24 27  0  0  0  0  0  0  0  0999 V2000
    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
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    3.6373    0.7000    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
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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  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 11  1  0  0  0  0
  2 12  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 16  1  0  0  0  0
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 18 14  1  0  0  0  0
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M  END
>  <Mol_ID> (930)
2840

>  <Formula> (930)
C18H16Cl2N4

>  <MolWeight> (930)
359.25244

>  <Cat> (930)
S7983

>  <Name> (930)
A-196

>  <Synonyms> (930)
N/A

>  <Target> (930)
Histone Methyltransferase,SETD

>  <Form> (930)
free base

>  <CAS> (930)
1982372-88-2

>  <URL> (930)
http://selleckchem.com/products/a-196.html

$$$$
3PO.cdx
csChFnd80/07142514352D

 16 17  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 N   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
    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
    6.0622    0.0000    0.0000 O   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
    9.6995    2.1000    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
    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
  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  1  0  0  0  0
  9 11  2  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
M  END
>  <Mol_ID> (931)
2847

>  <Formula> (931)
C13H10N2O

>  <MolWeight> (931)
210.2313

>  <Cat> (931)
S7639

>  <Name> (931)
3PO

>  <Synonyms> (931)
3-(3-pyridinyl)-1-(4-pyridinyl)-2-propen-1-one

>  <Target> (931)
PFKFB

>  <Form> (931)
free base

>  <CAS> (931)
18550-98-6

>  <URL> (931)
http://selleckchem.com/products/3po.html

$$$$
S5146 3-Methylpyrazole.cdx
csChFnd80/07142514352D

  6  6  0  0  0  0  0  0  0  0999 V2000
    2.1419    1.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3362    2.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3362    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419    1.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4365    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
  3  6  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (932)
2848

>  <Formula> (932)
C4H6N2

>  <MolWeight> (932)
82.10384

>  <Cat> (932)
S5146

>  <Name> (932)
3-Methylpyrazole

>  <Synonyms> (932)
3-MP

>  <Target> (932)
Dehydrogenase

>  <Form> (932)
free base

>  <CAS> (932)
1453-58-3

>  <URL> (932)
http://selleckchem.com/products/3-methylpyrazole.html

$$$$
S5147 1,3,5-Trimethylpyrazole.cdx
csChFnd80/07142514352D

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.1334    2.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1334    0.8342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520    2.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520    0.3969    0.0000 N   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
    3.2828    1.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6888    1.5237    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  1  0  0  0  0
  3  7  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (933)
2849

>  <Formula> (933)
C6H10N2

>  <MolWeight> (933)
110.157

>  <Cat> (933)
S5147

>  <Name> (933)
1,3,5-Trimethylpyrazole

>  <Synonyms> (933)
1,3,5-TMePz; 1,3,5-Trimethyl-1H-pyrazole

>  <Target> (933)
Others

>  <Form> (933)
free base

>  <CAS> (933)
1072-91-9

>  <URL> (933)
http://selleckchem.com/products/1-3-5-trimethylpyrazole.html

$$$$
S3806 Angelic anhydride.cdx
csChFnd80/07142514352D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4284    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    1.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    3.4596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    1.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    3.4596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2657    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2657    3.4788    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
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (934)
2850

>  <Formula> (934)
C10H14O3

>  <MolWeight> (934)
182.21636

>  <Cat> (934)
S3806

>  <Name> (934)
Angelic anhydride

>  <Synonyms> (934)
2-Methylisocrotonic Anhydride, (Z)-2-Methylbut-2-enoic anhydride

>  <Target> (934)
Others

>  <Form> (934)
free base

>  <CAS> (934)
94487-74-8

>  <URL> (934)
http://selleckchem.com/products/angelic-anhydride.html

$$$$
S5169 2,6-Dihydroxyanthraquinone.cdx
csChFnd80/07142514352D

 18 20  0  0  0  0  0  0  0  0999 V2000
    7.2709    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4843    3.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4861    2.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612    2.1016    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
    4.8516    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    4.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    3.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8460    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0594    3.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6958    4.2064    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
  6  7  2  0  0  0  0
  6  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  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  5 16  1  0  0  0  0
  1 16  2  0  0  0  0
 10 17  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (935)
2859

>  <Formula> (935)
C14H8O4

>  <MolWeight> (935)
240.21092

>  <Cat> (935)
S5169

>  <Name> (935)
2,6-Dihydroxyanthraquinone

>  <Synonyms> (935)
Anthraflavic acid, Anthraflavin

>  <Target> (935)
P450 (e.g. CYP17)

>  <Form> (935)
free base

>  <CAS> (935)
84-60-6

>  <URL> (935)
http://selleckchem.com/products/2-6-dihydroxyanthraquinone.html

$$$$
S5128 Orsellinic acid ethyl ester.cdx
csChFnd80/07142514352D

 14 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
    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 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    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
    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
    6.0622    2.1000    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
    1.2124    0.7000    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
    0.0000    0.0000    0.0000 O   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
  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  1  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
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (936)
2862

>  <Formula> (936)
C10H12O4

>  <MolWeight> (936)
196.19988

>  <Cat> (936)
S5128

>  <Name> (936)
Orsellinic acid ethyl ester

>  <Synonyms> (936)
Ethyl Orsellinate

>  <Target> (936)
Others

>  <Form> (936)
free base

>  <CAS> (936)
2524-37-0

>  <URL> (936)
http://selleckchem.com/products/orsellinic-acid-ethyl-ester.html

$$$$
S5133 Sodium erythorbate.cdx
csChFnd80/07142514352D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.7641    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    3.7431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4641    4.5660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    3.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412    1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870    1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    4.8092    4.4431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8092    3.0431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0216    3.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092    5.8431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2340    4.4431    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  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  1  0  0  0
 10 12  1  0  0  0  0
 10 13  1  6  0  0  0
 12 14  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (937)
2864

>  <Formula> (937)
C6H7NaO6

>  <MolWeight> (937)
198.10595

>  <Cat> (937)
S5133

>  <Name> (937)
Sodium erythorbate

>  <Synonyms> (937)
D-Isoascorbate, Erythorbic acid sodium salt, Araboascorbic acid monosodium salt, Erbit N, Eribate N, Isoascorbate C sodium, Sodium isoascorbate

>  <Target> (937)
Others

>  <Form> (937)
sodium salt

>  <CAS> (937)
6381-77-7

>  <URL> (937)
http://selleckchem.com/products/sodium-erythorbate.html

$$$$
S4788 L-¦Á-Phosphatidylcholine.cdx
csChFnd80/07142514352D

 23 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    6.4426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    7.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.1426    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    7.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    5.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    8.3551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.8426    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4426    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5870    5.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2870    4.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6870    4.7178    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.6870    3.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0870    4.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6870    6.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0426    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739    0.0000    0.0000 L   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
  3  6  1  0  0  0  0
  4  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
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  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
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  7 21  2  0  0  0  0
  7 22  1  0  0  0  0
A   13
R
A   22
R'
A   23
R,R' = fatty acid residues
M  END
>  <Mol_ID> (938)
2865

>  <Formula> (938)
C10H18LNO8PR2

>  <MolWeight> (938)
311.225581

>  <Cat> (938)
S4788

>  <Name> (938)
L-¦Á-Phosphatidylcholine

>  <Synonyms> (938)
N/A

>  <Target> (938)
Others

>  <Form> (938)
Phospholipids 

>  <CAS> (938)
8002-43-5

>  <URL> (938)
http://selleckchem.com/products/l-alpha-phosphatidylcholine.html

$$$$
IPI-3063.cdx
csChFnd80/07142514352D

 34 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7000    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
    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
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    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    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 N   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
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    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  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    1.4000    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
    9.6995    3.5000    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
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    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
  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
  8  9  2  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  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  7  1  0  0  0  0
 14 17  2  0  0  0  0
 13 18  1  0  0  0  0
  9 19  1  0  0  0  0
 11 20  2  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  6  0  0  0
 19 25  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
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 27 32  1  0  0  0  0
 28 34  1  0  0  0  0
 32 33  3  0  0  0  0
M  END
>  <Mol_ID> (939)
2866

>  <Formula> (939)
C25H25N7O2

>  <MolWeight> (939)
455.5117

>  <Cat> (939)
S7335

>  <Name> (939)
IPI-3063

>  <Synonyms> (939)
N/A

>  <Target> (939)
PI3K

>  <Form> (939)
free base

>  <CAS> (939)
1425043-73-7

>  <URL> (939)
http://selleckchem.com/products/ipi-3063.html

$$$$
S5168 Anthraquinone.cdx
csChFnd80/07142514352D

 16 18  0  0  0  0  0  0  0  0999 V2000
    2.4401    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    3.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    4.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    4.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736    3.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    5.5457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0903    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0903    4.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    3.4822    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
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 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
M  END
>  <Mol_ID> (940)
2868

>  <Formula> (940)
C14H8O2

>  <MolWeight> (940)
208.21212

>  <Cat> (940)
S5168

>  <Name> (940)
Anthraquinone

>  <Synonyms> (940)
Anthradione, anthracenedione, dioxoanthracene

>  <Target> (940)
Others

>  <Form> (940)
free base

>  <CAS> (940)
84-65-1

>  <URL> (940)
http://selleckchem.com/products/anthraquinone.html

$$$$
S5171 Atrazine.cdx
csChFnd80/07142514352D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6371    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    2.1049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    0.0088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0515    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537    2.1018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    4.2021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2639    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    4.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756    4.2030    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
  3  6  1  0  0  0  0
  4  7  1  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
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (941)
2869

>  <Formula> (941)
C8H14ClN5

>  <MolWeight> (941)
215.68326

>  <Cat> (941)
S5171

>  <Name> (941)
Atrazine

>  <Synonyms> (941)
Chromozin, Oleogesaprim, Aktikon, Gesaprim

>  <Target> (941)
AP-1

>  <Form> (941)
free base

>  <CAS> (941)
1912-24-9

>  <URL> (941)
http://selleckchem.com/products/atrazine.html

$$$$
S5175 (-)-Ambroxide.cdx
csChFnd80/07142514352D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4279    3.4069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8524    3.4069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8697    5.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    1.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4279    0.6806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    4.8069    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  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  6  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 12  1  1  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 11 13  1  0  0  0  0
  1 18  1  1  0  0  0
M  END
>  <Mol_ID> (942)
2871

>  <Formula> (942)
C16H28O

>  <MolWeight> (942)
236.39292

>  <Cat> (942)
S5175

>  <Name> (942)
(-)-Ambroxide

>  <Synonyms> (942)
N/A

>  <Target> (942)
Others

>  <Form> (942)
free base

>  <CAS> (942)
6790-58-5

>  <URL> (942)
http://selleckchem.com/products/ambroxide.html

$$$$
S5111 7-Ethylcamptothecin.cdx
csChFnd80/07142514352D

 28 32  0  0  0  0  0  0  0  0999 V2000
    8.0251    1.9038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3251    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0251    4.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4251    4.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1250    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2250    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250    0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1250    0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4251    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0882    5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8094    4.7996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3978    4.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    3.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9557    3.4073    0.0000 C   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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  1 10  2  0  0  0  0
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 11 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
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 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 19 20  1  0  0  0  0
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 18 21  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
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  3 11  1  0  0  0  0
 20 22  2  0  0  0  0
 13 23  2  0  0  0  0
 19 24  1  6  0  0  0
 25 26  1  0  0  0  0
  4 25  1  0  0  0  0
 27 28  1  0  0  0  0
 19 27  1  1  0  0  0
M  END
>  <Mol_ID> (943)
2874

>  <Formula> (943)
C22H20N2O4

>  <MolWeight> (943)
376.4052

>  <Cat> (943)
S5111

>  <Name> (943)
7-Ethylcamptothecin

>  <Synonyms> (943)
N/A

>  <Target> (943)
Topoisomerase

>  <Form> (943)
free base

>  <CAS> (943)
78287-27-1

>  <URL> (943)
http://selleckchem.com/products/7-ethylcamptothecin.html

$$$$
S5160 4-Methoxysalicylic acid.cdx
csChFnd80/07142514352D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.9000    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
    4.2000    3.6373    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
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 O   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 O   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
  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (944)
2879

>  <Formula> (944)
C8H8O4

>  <MolWeight> (944)
168.14672

>  <Cat> (944)
S5160

>  <Name> (944)
4-Methoxysalicylic acid

>  <Synonyms> (944)
2-Hydroxy-p-anisic Acid

>  <Target> (944)
Others

>  <Form> (944)
free base

>  <CAS> (944)
2237-36-7

>  <URL> (944)
http://selleckchem.com/products/4-methoxysalicylic-acid.html

$$$$
S5162 Isovanillic acid.cdx
csChFnd80/07142514352D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8343    3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0468    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    3.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2562    3.5123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0468    5.6133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    1.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0876    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
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (945)
2880

>  <Formula> (945)
C8H8O4

>  <MolWeight> (945)
168.14672

>  <Cat> (945)
S5162

>  <Name> (945)
Isovanillic acid

>  <Synonyms> (945)
Acide isovanillique, 3-Hydroxyanisic acid, 3-Hydroxy-p-anisic acid

>  <Target> (945)
Immunology & Inflammation related

>  <Form> (945)
free base

>  <CAS> (945)
645-08-9

>  <URL> (945)
http://selleckchem.com/products/isovanillic-acid.html

$$$$
S5166 Benzoyleneurea.cdx
csChFnd80/07142514352D

 12 13  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
    3.6373    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
    3.6373    0.0000    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
    4.8497    2.1000    0.0000 N   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    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
    0.0000    0.7000    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  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
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (946)
2883

>  <Formula> (946)
C8H6N2O2

>  <MolWeight> (946)
162.14544

>  <Cat> (946)
S5166

>  <Name> (946)
Benzoyleneurea

>  <Synonyms> (946)
2,4-Dihydroxyquinazoline, Quinazolinedione, Quinazoline-2,4-diol

>  <Target> (946)
Bacterial,Transferase

>  <Form> (946)
free base

>  <CAS> (946)
86-96-4

>  <URL> (946)
http://selleckchem.com/products/benzoyleneurea.html

$$$$
S5127 Spiculisporic Acid.cdx
csChFnd80/07142514352D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6166    1.9615    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3164    3.1736    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1795    0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739    2.7901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8955    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6164    4.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677    0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310    1.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0279    2.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0418    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4160    4.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2161    4.3860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3159    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148    4.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5151    5.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9159    5.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6152    6.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0159    6.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7152    8.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1160    8.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8153    9.2330    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  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  1  0  0  0  0
  5 10  1  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 14  2  0  0  0  0
  8  9  1  0  0  0  0
  9 15  2  0  0  0  0
 12 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
M  END
>  <Mol_ID> (947)
2886

>  <Formula> (947)
C17H28O6

>  <MolWeight> (947)
328.40062

>  <Cat> (947)
S5127

>  <Name> (947)
Spiculisporic Acid

>  <Synonyms> (947)
4,5-dicarboxy-4-pentadecanolide

>  <Target> (947)
Others

>  <Form> (947)
free base

>  <CAS> (947)
469-77-2

>  <URL> (947)
http://selleckchem.com/products/spiculisporic-acid.html

$$$$
S5135 Hydroferulic acid.cdx
csChFnd80/07142514352D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6383    4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    4.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    4.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    4.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4882    4.1988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    6.2987    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
  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
M  END
>  <Mol_ID> (948)
2888

>  <Formula> (948)
C10H12O4

>  <MolWeight> (948)
196.19988

>  <Cat> (948)
S5135

>  <Name> (948)
Hydroferulic acid

>  <Synonyms> (948)
Dihydroferulic acid, Dihydroconiferylic acid

>  <Target> (948)
Others

>  <Form> (948)
free base

>  <CAS> (948)
1135-23-5

>  <URL> (948)
http://selleckchem.com/products/hydroferulic-acid.html

$$$$
S5164 Chlorotetracycline.cdx
csChFnd80/07142514352D

 35 38  0  0  0  0  0  0  0  0999 V2000
    7.2669    2.7467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2669    4.1797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4823    2.0787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0615    2.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    4.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4823    4.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2428    5.7967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6925    2.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8463    2.7467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8463    4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    6.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6925    4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4823    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8595    2.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    2.0787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6359    4.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    2.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0502    0.5921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    2.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    4.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    0.6358    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1556    1.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0061    1.3766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4755    0.6970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755    0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6685    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3384    0.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098    4.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1173    4.1627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9196    6.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  1  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3 29  1  1  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
  6 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 12  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  1  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  6  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 19  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 15 32  1  1  0  0  0
 12 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
M  END
>  <Mol_ID> (949)
2891

>  <Formula> (949)
C22H23ClN2O8

>  <MolWeight> (949)
478.87962

>  <Cat> (949)
S5164

>  <Name> (949)
Chlorotetracycline

>  <Synonyms> (949)
N/A

>  <Target> (949)
Anti-infection

>  <Form> (949)
free base

>  <CAS> (949)
57-62-5

>  <URL> (949)
http://selleckchem.com/products/chlorotetracycline.html

$$$$
S5047 Methyl ¦Á-D-mannopyranoside.cdx
csChFnd80/07142514352D

 13 13  0  0  0  0  0  0  0  0999 V2000
    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
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  1  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   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
    0.0000    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  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
  3  6  1  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  6  0  0  0
  6  9  1  0  0  0  0
  9 12  1  6  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (950)
2897

>  <Formula> (950)
C7H14O6

>  <MolWeight> (950)
194.18246

>  <Cat> (950)
S5047

>  <Name> (950)
Methyl ¦Á-D-mannopyranoside

>  <Synonyms> (950)
N/A

>  <Target> (950)
Bacterial

>  <Form> (950)
free base

>  <CAS> (950)
617-04-9

>  <URL> (950)
http://selleckchem.com/products/methyl-alpha-d-mannopyranoside.html

$$$$
S5089 4-Isopropylbenzaldehyde.cdx
csChFnd80/07142514352D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2368    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198    2.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    4.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0159    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0253    0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    4.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    6.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    6.9990    0.0000 H   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  1  0  0  0  0
  5  9  2  0  0  0  0
  6  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
M  END
>  <Mol_ID> (951)
2906

>  <Formula> (951)
C10H12O

>  <MolWeight> (951)
148.20168

>  <Cat> (951)
S5089

>  <Name> (951)
4-Isopropylbenzaldehyde

>  <Synonyms> (951)
Cuminaldehyde, Cuminic aldehyde, Cuminal

>  <Target> (951)
Others

>  <Form> (951)
free base

>  <CAS> (951)
122-03-2

>  <URL> (951)
http://selleckchem.com/products/4-isopropylbenzaldehyde.html

$$$$
S5090 4-Isopropylbenzyl Alcohol.cdx
csChFnd80/07142514352D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1625    1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8645    2.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546    0.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2623    2.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2521    0.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269    2.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9634    1.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3633    1.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9989    0.0000    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
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (952)
2907

>  <Formula> (952)
C10H14O

>  <MolWeight> (952)
150.21756

>  <Cat> (952)
S5090

>  <Name> (952)
4-Isopropylbenzyl Alcohol

>  <Synonyms> (952)
Cumic alcohol, Cuminyl alcohol, Cuminic alcohol

>  <Target> (952)
Others

>  <Form> (952)
free base

>  <CAS> (952)
536-60-7

>  <URL> (952)
http://selleckchem.com/products/4-isopropylbenzyl-alcohol.html

$$$$
S5202 Quinocetone.cdx
csChFnd80/07142514352D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6327    4.2006    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6327    1.3902    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8434    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    5.5909    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6327    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2652    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    5.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6868    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8976    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6868    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1085    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8976    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1085    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  8  1  1  0  0  0  0
  2  4  2  0  0  0  0
  9  2  1  0  0  0  0
  2  6  1  0  0  0  0
  4  3  1  0  0  0  0
  7  3  1  0  0  0  0
 13  4  1  0  0  0  0
  6  5  2  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 10  7  1  0  0  0  0
 12  7  2  0  0  0  0
 11 10  2  0  0  0  0
 14 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 14  2  0  0  0  0
 20 15  2  0  0  0  0
 19 16  2  0  0  0  0
 21 17  2  0  0  0  0
 22 18  1  0  0  0  0
 19 20  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  2  0  0  0  0
M  END
>  <Mol_ID> (953)
2913

>  <Formula> (953)
C18H14N2O3

>  <MolWeight> (953)
306.31536

>  <Cat> (953)
S5202

>  <Name> (953)
Quinocetone

>  <Synonyms> (953)
N/A

>  <Target> (953)
Bacterial

>  <Form> (953)
free base

>  <CAS> (953)
81810-66-4

>  <URL> (953)
http://selleckchem.com/products/quinocetone.html

$$$$
S5236 ¦Â-Estradiol 17-Acetate.cdx
csChFnd80/07142514352D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.3484    2.7998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3855    4.1997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1159    2.1114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6785    2.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6970    4.6322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1159    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6786    5.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    2.7998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1159    0.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4969    3.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1482    5.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    4.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7067    2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4783    6.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7067    0.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9482    7.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4366    5.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4835    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2697    2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2510    0.7115    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
    7.3855    1.4183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1159    3.5485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    1.3998    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 24  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  1  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  6  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (954)
2937

>  <Formula> (954)
C20H26O3

>  <MolWeight> (954)
314.41864

>  <Cat> (954)
S5236

>  <Name> (954)
¦Â-Estradiol 17-Acetate

>  <Synonyms> (954)
N/A

>  <Target> (954)
Others

>  <Form> (954)
free base

>  <CAS> (954)
1743-60-8

>  <URL> (954)
http://selleckchem.com/products/beta-estradiol-17-acetate.html

$$$$
S5304 2-Acetylphenothiazine.cdx
csChFnd80/07142514352D

 17 19  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    0.7000    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    2.8000    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
    2.4249    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
    2.4249    0.7000    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
    1.2124    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
    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
    9.6995    2.1000    0.0000 C   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
    0.0000    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
  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  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (955)
2938

>  <Formula> (955)
C14H11NOS

>  <MolWeight> (955)
241.30824

>  <Cat> (955)
S5304

>  <Name> (955)
2-Acetylphenothiazine (ML171)

>  <Synonyms> (955)
2-APT

>  <Target> (955)
NADPH-oxidase

>  <Form> (955)
free base

>  <CAS> (955)
6631-94-3

>  <URL> (955)
http://selleckchem.com/products/2-acetylphenothiazine-ml171.html

$$$$
S4941 Farnesol.cdx
csChFnd80/07142514352D

 16 15  0  0  0  0  0  0  0  0999 V2000
   13.3368    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
   10.9119    1.4000    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    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
    7.2746    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
    6.0622    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
    3.6373    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
    1.2124    1.4000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    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
  3  5  1  0  0  0  0
  5  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
  8 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
 13 15  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (956)
2943

>  <Formula> (956)
C15H26O

>  <MolWeight> (956)
222.36634

>  <Cat> (956)
S4941

>  <Name> (956)
Farnesol

>  <Synonyms> (956)
N/A

>  <Target> (956)
Antibiotics

>  <Form> (956)
free base

>  <CAS> (956)
4602-84-0

>  <URL> (956)
http://selleckchem.com/products/farnesol.html

$$$$
S4960 Jasmone.cdx
csChFnd80/07142514352D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    2.4641    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
    1.7641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    2.4641    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  1  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  1  0  0  0  0
M  END
>  <Mol_ID> (957)
2946

>  <Formula> (957)
C11H16O

>  <MolWeight> (957)
164.24414

>  <Cat> (957)
S4960

>  <Name> (957)
Jasmone

>  <Synonyms> (957)
N/A

>  <Target> (957)
Others

>  <Form> (957)
Ketones

>  <CAS> (957)
488-10-8

>  <URL> (957)
http://selleckchem.com/products/jasmone.html

$$$$
S4970 Nerol.cdx
csChFnd80/07142514352D

 11 10  0  0  0  0  0  0  0  0999 V2000
    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    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    1.4000    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
    2.4249    2.1000    0.0000 C   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
    1.2124    1.4000    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 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
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (958)
2947

>  <Formula> (958)
C10H18O

>  <MolWeight> (958)
154.24932

>  <Cat> (958)
S4970

>  <Name> (958)
Nerol

>  <Synonyms> (958)
Cis-Geraniol, Neryl alcohol

>  <Target> (958)
Fungal,ROS

>  <Form> (958)
free base

>  <CAS> (958)
106-25-2

>  <URL> (958)
http://selleckchem.com/products/nerol.html

$$$$
S5044 Isoxepac.cdx
csChFnd80/07142514352D

 20 22  0  0  0  0  0  0  0  0999 V2000
    5.1901    2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4854    3.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2376    1.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529    4.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8235    3.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6116    2.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8954    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5758    1.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031    4.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8666    2.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459    3.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715    1.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6160    0.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0400    3.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2656    1.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9476    1.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9553    0.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2853    2.3642    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
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
M  END
>  <Mol_ID> (959)
2957

>  <Formula> (959)
C16H12O4

>  <MolWeight> (959)
268.26408

>  <Cat> (959)
S5044

>  <Name> (959)
Isoxepac

>  <Synonyms> (959)
N/A

>  <Target> (959)
Immunology & Inflammation related

>  <Form> (959)
free base

>  <CAS> (959)
55453-87-7

>  <URL> (959)
http://selleckchem.com/products/isoxepac.html

$$$$
S3934 Acetyl Resveratrol.cdx
csChFnd80/07142514352D

 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> (960)
3203

>  <Formula> (960)
C20H18O6

>  <MolWeight> (960)
354.35332

>  <Cat> (960)
S3934

>  <Name> (960)
Acetyl Resveratrol

>  <Synonyms> (960)
N/A

>  <Target> (960)
Others

>  <Form> (960)
free base

>  <CAS> (960)
42206-94-0

>  <URL> (960)
https://www.selleckchem.com/products/acetyl-resveratrol.html

$$$$
S3936 7-Hydroxycarbostyril.cdx
csChFnd80/07142514352D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4258    2.7695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    2.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232    0.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8596    2.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8785    0.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0776    2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0906    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2900    2.8081    0.0000 O   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
  6  2  2  0  0  0  0
  7  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  3  2  0  0  0  0
  4  5  2  0  0  0  0
  6  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
>  <Mol_ID> (961)
3205

>  <Formula> (961)
C9H7NO2

>  <MolWeight> (961)
161.15738

>  <Cat> (961)
S3936

>  <Name> (961)
7-Hydroxycarbostyril

>  <Synonyms> (961)
3,4-Dihydro-7-hydroxycarbostyril

>  <Target> (961)
Others

>  <Form> (961)
free base

>  <CAS> (961)
70500-72-0

>  <URL> (961)
https://www.selleckchem.com/products/7-hydroxycarbostyril.html

$$$$
S3937 Pterostilbene.cdx
csChFnd80/07142514352D

 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> (962)
3206

>  <Formula> (962)
C16H16O3

>  <MolWeight> (962)
256.29644

>  <Cat> (962)
S3937

>  <Name> (962)
Pterostilbene

>  <Synonyms> (962)
N/A

>  <Target> (962)
Others

>  <Form> (962)
free base

>  <CAS> (962)
537-42-8

>  <URL> (962)
https://www.selleckchem.com/products/pterostilbene.html

$$$$
S4891 1-Aminohydantoin Hydrochloride.cdx
csChFnd80/07142514352D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.5990    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1733    2.1507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9282    0.3775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732    2.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0019    3.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    0.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5168    0.7899    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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <Mol_ID> (963)
3208

>  <Formula> (963)
C3H6ClN3O2

>  <MolWeight> (963)
151.55164

>  <Cat> (963)
S4891

>  <Name> (963)
1-Aminohydantoin Hydrochloride

>  <Synonyms> (963)
N/A

>  <Target> (963)
Others

>  <Form> (963)
HCl

>  <CAS> (963)
2827-56-7

>  <URL> (963)
http://selleckchem.com/products/1-aminohydantoin-hydrochloride.html

$$$$
S4984 2,2'-Cyclouridine.cdx
csChFnd80/07142514352D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.2023    2.9652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0515    1.5927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5446    3.2649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038    3.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3195    1.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787    1.2849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2507    2.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2389    4.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9726    2.4802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1228    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607    2.0780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489    4.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792    2.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3500    3.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    3.2716    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  1  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  7  1  0  0  0  0
  6 10  1  6  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  1  0  0  0
 11 14  1  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
M  END
>  <Mol_ID> (964)
3209

>  <Formula> (964)
C9H10N2O5

>  <MolWeight> (964)
226.1861

>  <Cat> (964)
S4984

>  <Name> (964)
2,2'-Cyclouridine

>  <Synonyms> (964)
N/A

>  <Target> (964)
Others

>  <Form> (964)
free base

>  <CAS> (964)
3736-77-4

>  <URL> (964)
http://selleckchem.com/products/2-2-cyclouridine.html

$$$$
S4998 2-Aminobenzenesulfonamide.cdx
csChFnd80/07142514352D

 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> (965)
3210

>  <Formula> (965)
C6H8N2O2S

>  <MolWeight> (965)
172.20492

>  <Cat> (965)
S4998

>  <Name> (965)
2-Aminobenzenesulfonamide

>  <Synonyms> (965)
Orthanilamide, O-Aminobenzenesulfonamide, O-Sulfanilamide, Benzenesulfonamide

>  <Target> (965)
Carbonic Anhydrase

>  <Form> (965)
Sulfonamides

>  <CAS> (965)
3306-62-5

>  <URL> (965)
https://www.selleckchem.com/products/2-aminobenzenesulfonamide.html

$$$$
S5265 TBB.cdx
csChFnd80/07142514352D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6325    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7700    2.7954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927    3.9166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927    1.6743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    5.5909    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3902    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2006    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  4  2  1  0  0  0  0
  9  2  1  0  0  0  0
  6  3  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
  7  8  2  0  0  0  0
  9  7  1  0  0  0  0
M  END
>  <Mol_ID> (966)
3216

>  <Formula> (966)
C6HBr4N3

>  <MolWeight> (966)
434.70824

>  <Cat> (966)
S5265

>  <Name> (966)
TBB

>  <Synonyms> (966)
4,5,6,7-tetrabromobenzotriazole

>  <Target> (966)
Casein Kinase

>  <Form> (966)
Benzotriazoles

>  <CAS> (966)
17374-26-4

>  <URL> (966)
http://selleckchem.com/products/tbb.html

$$$$
S5373 Pseudolaric Acid B.cdx
csChFnd80/07142514352D

 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> (967)
3226

>  <Formula> (967)
C23H28O8

>  <MolWeight> (967)
432.46362

>  <Cat> (967)
S5373

>  <Name> (967)
Pseudolaric Acid B

>  <Synonyms> (967)
N/A

>  <Target> (967)
Fungal

>  <Form> (967)
Diterpenoids

>  <CAS> (967)
82508-31-4

>  <URL> (967)
https://www.selleckchem.com/products/pseudolaric-acid-b.html

$$$$
S5394 Tizoxanide.cdx
csChFnd80/07142514352D

 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
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    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
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1999    0.0000 O   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
    7.3410    2.2305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5777    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    3.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    3.1246    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.2395    1.8456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4928    4.2571    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6372    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  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 18  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
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  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
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (968)
3237

>  <Formula> (968)
C10H7N3O4S

>  <MolWeight> (968)
265.24528

>  <Cat> (968)
S5394

>  <Name> (968)
Tizoxanide

>  <Synonyms> (968)
Desacetyl-nitazoxanide

>  <Target> (968)
HCV Protease

>  <Form> (968)
free base

>  <CAS> (968)
173903-47-4

>  <URL> (968)
http://selleckchem.com/products/tizoxanide.html

$$$$
S5542 7-Nitroindazole.cdx
csChFnd80/07142514352D

 12 13  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
    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
    3.7563    2.3674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    4.6326    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
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5792    3.5000    0.0000 N   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
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  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  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (969)
3246

>  <Formula> (969)
C7H5N3O2

>  <MolWeight> (969)
163.1335

>  <Cat> (969)
S5542

>  <Name> (969)
7-Nitroindazole

>  <Synonyms> (969)
N/A

>  <Target> (969)
NOS

>  <Form> (969)
free base

>  <CAS> (969)
2942-42-9

>  <URL> (969)
https://www.selleckchem.com/products/7-nitroindazole.html

$$$$
S5620 NSI-189.cdx
csChFnd80/07142514352D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0622    5.6000    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    6.3000    0.0000 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 N   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    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
   12.1244    7.7000    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
   14.5492    6.3000    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
   13.3368    8.4000    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    6.3000    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
    2.4249    7.7000    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
    3.6373    4.2000    0.0000 N   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    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
    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
  1  2  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  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  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
  9 10  1  0  0  0  0
  6  9  1  0  0  0  0
  1  3  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
 23 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
 22 23  1  0  0  0  0
 16 22  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
>  <Mol_ID> (970)
3249

>  <Formula> (970)
C22H30N4O

>  <MolWeight> (970)
366.4998

>  <Cat> (970)
S5620

>  <Name> (970)
NSI-189

>  <Synonyms> (970)
N/A

>  <Target> (970)
Others

>  <Form> (970)
free base

>  <CAS> (970)
1270138-40-3

>  <URL> (970)
http://selleckchem.com/products/nsi-189.html

$$$$
S5622 Prohydrojasmon.cdx
csChFnd80/07142514352D

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3251

>  <Formula> (971)
C15H26O3

>  <MolWeight> (971)
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>  <Cat> (971)
S5622

>  <Name> (971)
Prohydrojasmon

>  <Synonyms> (971)
Propyl dihydrojasmonate

>  <Target> (971)
Others

>  <Form> (971)
free base

>  <CAS> (971)
158474-72-7

>  <URL> (971)
https://www.selleckchem.com/products/prohydrojasmon.html

$$$$
S5672 Hydroxyhexamide.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (972)
3259

>  <Formula> (972)
C15H22N2O4S

>  <MolWeight> (972)
326.41118

>  <Cat> (972)
S5672

>  <Name> (972)
Hydroxyhexamide

>  <Target> (972)
Others

>  <Form> (972)
free base

>  <CAS> (972)
3168-01-2

>  <URL> (972)
https://www.selleckchem.com/products/hydroxyhexamide.html

$$$$

csChFnd80/07142514352D

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>  <Mol_ID> (973)
3263

>  <Formula> (973)
C11H12O3

>  <MolWeight> (973)
192.21118

>  <Cat> (973)
S5834

>  <Name> (973)
p-Coumaric acid ethyl ester

>  <Synonyms> (973)
N/A

>  <Target> (973)
Immunology & Inflammation related

>  <Form> (973)
ethyl ester

>  <CAS> (973)
7362-39-2

>  <URL> (973)
http://www.selleckchem.com/products/p-coumaric-acid-ethyl-ester.html

$$$$

csChFnd80/07142514352D

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>  <Mol_ID> (974)
3264

>  <Formula> (974)
C9H12O2

>  <MolWeight> (974)
152.19038

>  <Cat> (974)
S5835

>  <Name> (974)
3-(4-Hydroxyphenyl)-1-propanol

>  <Synonyms> (974)
N/A

>  <Target> (974)
Others

>  <Form> (974)
Free Base

>  <CAS> (974)
10210-17-0

>  <URL> (974)
http://www.selleckchem.com/products/3-4-hydroxyphenyl-1-propanol.html

$$$$

csChFnd80/07142514352D

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>  <Mol_ID> (975)
3265

>  <Formula> (975)
C10H14N4O2

>  <MolWeight> (975)
222.24376

>  <Cat> (975)
S5836

>  <Name> (975)
IBMX

>  <Synonyms> (975)
Isobutylmethylxanthine, 1-Methyl-3-Isobutylxanthine

>  <Target> (975)
PDE

>  <Form> (975)
Free Base

>  <CAS> (975)
28822-58-4

>  <URL> (975)
http://www.selleckchem.com/products/ibmx.html

$$$$

csChFnd80/07142514352D

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>  <Mol_ID> (976)
3266

>  <Formula> (976)
C9H12N2O4S

>  <MolWeight> (976)
244.26758

>  <Cat> (976)
S5837

>  <Name> (976)
BRL-50481

>  <Synonyms> (976)
N/A

>  <Target> (976)
PDE

>  <Form> (976)
Free Base

>  <CAS> (976)
433695-36-4

>  <URL> (976)
http://www.selleckchem.com/products/brl-50481.html

$$$$

csChFnd80/07142514352D

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>  <Mol_ID> (977)
3267

>  <Formula> (977)
C8H18N4O2

>  <MolWeight> (977)
202.25412

>  <Cat> (977)
S5838

>  <Name> (977)
SDMA

>  <Synonyms> (977)
symmetric dimethylarginine

>  <Target> (977)
Others

>  <Form> (977)
Free Base

>  <CAS> (977)
30344-00-4

>  <URL> (977)
http://www.selleckchem.com/products/sdma.html

$$$$

csChFnd80/07142514352D

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    2.4285    2.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    1.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    3.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    2.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    0.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105    2.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    0.0528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    4.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0802    1.4310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2637    2.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0802    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4426    1.4336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2637    3.5504    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
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (978)
3268

>  <Formula> (978)
C10H12N2O3

>  <MolWeight> (978)
208.21388

>  <Cat> (978)
S5839

>  <Name> (978)
L-Kynurenine

>  <Synonyms> (978)
(S)-Kynurenine

>  <Target> (978)
AhR

>  <Form> (978)
Free Base

>  <CAS> (978)
2922-83-0

>  <URL> (978)
http://www.selleckchem.com/products/l-kynurenine.html

$$$$

csChFnd80/07142514352D

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.6845    1.6176    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    0.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    0.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    2.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    2.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3690    0.3623    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3623    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  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  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
M  END
>  <Mol_ID> (979)
3269

>  <Formula> (979)
C4H11Cl2N2O2P

>  <MolWeight> (979)
221.022101

>  <Cat> (979)
S5840

>  <Name> (979)
Palifosfamide

>  <Synonyms> (979)
ZIO-201, Isophosphamide mustard

>  <Target> (979)
DNA alkylator

>  <Form> (979)
Free Base

>  <CAS> (979)
31645-39-3

>  <URL> (979)
http://www.selleckchem.com/products/palifosfamide.html

$$$$

csChFnd80/07142514352D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.4394    2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448    2.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    2.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    0.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    2.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0174    2.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621    0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    2.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2918    2.0685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5042    2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7167    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5042    4.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9291    2.7684    0.0000 Cl  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
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  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
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (980)
3270

>  <Formula> (980)
C11H14ClNO3

>  <MolWeight> (980)
243.68676

>  <Cat> (980)
S5841

>  <Name> (980)
DKM 2-93

>  <Synonyms> (980)
N/A

>  <Target> (980)
E1 Activating

>  <Form> (980)
Free Base

>  <CAS> (980)
65836-72-8

>  <URL> (980)
http://www.selleckchem.com/products/dkm2-93.html

$$$$

csChFnd80/07142514352D

 16 17  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 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
    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    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
    0.0000    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
    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
    8.4871    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
    7.2746    0.7000    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
  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
 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
 11 16  2  0  0  0  0
M  END
>  <Mol_ID> (981)
3273

>  <Formula> (981)
C15H12O

>  <MolWeight> (981)
208.25518

>  <Cat> (981)
S5845

>  <Name> (981)
Chalcone

>  <Synonyms> (981)
benzylideneacetophenone, phenyl styryl ketone, benzalacetophenone, ¦Â-phenylacrylophenone

>  <Target> (981)
Fungal

>  <Form> (981)
Free Base

>  <CAS> (981)
94-41-7

>  <URL> (981)
http://www.selleckchem.com/products/chalcone.html

$$$$

csChFnd80/07142514352D

 18 19  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
    6.0622    1.4000    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    1.4000    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    0.0000    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
    9.6995    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
    9.6995    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
   10.9119    4.2000    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 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
    0.0000    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
    0.0000    3.5000    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  2  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
 10 12  1  0  0  0  0
 11 13  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
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (982)
3275

>  <Formula> (982)
C16H14O2

>  <MolWeight> (982)
238.28116

>  <Cat> (982)
S5851

>  <Name> (982)
4'-Methoxychalcone

>  <Synonyms> (982)
N/A

>  <Target> (982)
PPAR,TNF-alpha

>  <Form> (982)
Free Base

>  <CAS> (982)
959-23-9

>  <URL> (982)
http://www.selleckchem.com/products/4-methoxychalcone.html

$$$$

csChFnd80/07142514352D

 19 20  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    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
    7.2746    4.2000    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
    8.4870    0.7000    0.0000 O   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
    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
    9.6995    0.0000    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
    3.6373    0.7000    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
    2.4249    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
    1.2124    0.7000    0.0000 O   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
    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
  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
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  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
 16 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (983)
3276

>  <Formula> (983)
C16H14O3

>  <MolWeight> (983)
254.28056

>  <Cat> (983)
S5853

>  <Name> (983)
2'-Hydroxy-2-methoxychalcone

>  <Synonyms> (983)
N/A

>  <Target> (983)
Others

>  <Form> (983)
Free Base

>  <CAS> (983)
42220-77-9

>  <URL> (983)
http://www.selleckchem.com/products/2-hydroxy-2-methoxychalcone.html

$$$$

csChFnd80/07142514352D

 22 24  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
    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 N   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 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
    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
    0.0000    0.7000    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
    6.0622    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  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    4.9000    0.0000 C   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
    8.4870    7.0000    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
   10.9119    7.0000    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
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 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
 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
M  END
>  <Mol_ID> (984)
3288

>  <Formula> (984)
C16H15N3O3

>  <MolWeight> (984)
297.3086

>  <Cat> (984)
S5903

>  <Name> (984)
JANEX-1

>  <Synonyms> (984)
WHI-P131

>  <Target> (984)
JAK

>  <Form> (984)
Free Base

>  <CAS> (984)
202475-60-3

>  <URL> (984)
http://www.selleckchem.com/products/janex-1.html

$$$$

csChFnd80/07142514352D

 24 26  0  0  0  0  0  0  0  0999 V2000
    9.7234    6.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5104    6.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    4.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5243    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7299    4.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0813    4.2130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848    0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848    2.1182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0813    2.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8610    2.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    2.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    0.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    0.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264    0.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    0.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262    2.8503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0456    2.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9368    4.1992    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.5104    8.3968    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.9361    6.9985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7385    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
  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
 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  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 19 20  1  0  0  0  0
 14 19  1  0  0  0  0
  7 11  1  0  0  0  0
  4  7  1  0  0  0  0
  6 21  1  0  0  0  0
  2 22  1  0  0  0  0
  1 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
>  <Mol_ID> (985)
3289

>  <Formula> (985)
C16H13Br2N3O3

>  <MolWeight> (985)
455.10072

>  <Cat> (985)
S5904

>  <Name> (985)
WHI-P97

>  <Synonyms> (985)
N/A

>  <Target> (985)
JAK

>  <Form> (985)
Free Base

>  <CAS> (985)
211555-05-4

>  <URL> (985)
http://www.selleckchem.com/products/whi-p97.html

$$$$

csChFnd80/07142514352D

 14 13  0  0  0  0  0  0  0  0999 V2000
   10.9527    2.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7082    1.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1674    1.3332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9527    3.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4984    2.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3855    1.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2837    1.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0688    2.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542    1.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    2.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    1.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    2.1086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4174    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
  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
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (986)
3290

>  <Formula> (986)
C8H16N2O4

>  <MolWeight> (986)
204.22364

>  <Cat> (986)
S5905

>  <Name> (986)
Suberohydroxamic acid

>  <Synonyms> (986)
suberic bishydroxamic acid

>  <Target> (986)
HDAC

>  <Form> (986)
Free Base

>  <CAS> (986)
38937-66-5

>  <URL> (986)
http://www.selleckchem.com/products/suberohydroxamic-acid.html

$$$$

csChFnd80/07142514352D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2211    4.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    3.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    5.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    6.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0115    6.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247    1.3947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    1.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8783    2.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    0.0000    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
  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
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (987)
3291

>  <Formula> (987)
C7H5NO4

>  <MolWeight> (987)
167.1189

>  <Cat> (987)
S5906

>  <Name> (987)
2,4-Pyridinedicarboxylic acid

>  <Synonyms> (987)
Lutidinic Acid, 2,4-Dicarboxypyridine, 2,4-PDCA

>  <Target> (987)
Others

>  <Form> (987)
Free Base

>  <CAS> (987)
499-80-9

>  <URL> (987)
http://www.selleckchem.com/products/pyridinedicarboxylic-acid.html

$$$$

csChFnd80/07142514352D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.1775    2.9624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3899    3.6624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    3.5318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0312    1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3899    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.4914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6618    1.2790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6024    5.7624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1775    5.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0273    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0273    5.7624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  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  1  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
  7 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8 13  1  6  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (988)
3292

>  <Formula> (988)
C10H15N3O4

>  <MolWeight> (988)
241.2438

>  <Cat> (988)
S5907

>  <Name> (988)
5-Methyl-2'-deoxycytidine

>  <Synonyms> (988)
5-Methyldeoxycytidine, 5MedCyd

>  <Target> (988)
Others

>  <Form> (988)
Free Base

>  <CAS> (988)
838-07-3

>  <URL> (988)
http://www.selleckchem.com/products/5-methyl-2-deoxycytidine.html

$$$$

csChFnd80/07142514352D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8480    7.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    7.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0641    7.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.2116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    9.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    9.2219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    5.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2325    4.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9872    2.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626   11.3119    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5488    4.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723    7.1130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    7.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0582    1.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6198    3.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3745    2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7933    5.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6708    2.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    7.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8128    0.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255    0.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043    7.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103    5.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4965    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  6  2  1  0  0  0  0
 13  2  1  0  0  0  0
  4  3  1  0  0  0  0
 12  3  2  0  0  0  0
  5  4  1  0  0  0  0
 10  5  2  0  0  0  0
  5  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11  8  2  0  0  0  0
 14  9  1  0  0  0  0
 18  9  2  0  0  0  0
 15 11  1  0  0  0  0
 17 11  1  0  0  0  0
 19 13  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  2  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 22 18  1  0  0  0  0
 24 19  1  0  0  0  0
 23 20  2  0  0  0  0
 25 21  1  0  0  0  0
 25 22  2  0  0  0  0
 26 23  1  0  0  0  0
 26 24  2  0  0  0  0
M  END
>  <Mol_ID> (989)
3295

>  <Formula> (989)
C21H16N2O2S

>  <MolWeight> (989)
360.42894

>  <Cat> (989)
S5913

>  <Name> (989)
Cambinol

>  <Synonyms> (989)
N/A

>  <Target> (989)
Phospholipase (e.g. PLA)

>  <Form> (989)
Free Base

>  <CAS> (989)
14513-15-6

>  <URL> (989)
http://www.selleckchem.com/products/cambinol.html

$$$$

csChFnd80/07142514352D

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.7999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2117    4.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2808    2.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6184    3.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1301    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4301    5.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0276    5.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0376    4.8771    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
 12 16  1  0  0  0  0
  9 10  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  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
 25 26  1  0  0  0  0
 20 26  1  0  0  0  0
 17 20  1  0  0  0  0
  4 17  1  0  0  0  0
M  END
>  <Mol_ID> (990)
3296

>  <Formula> (990)
C19H21BrN2O3S

>  <MolWeight> (990)
437.35064

>  <Cat> (990)
S5914

>  <Name> (990)
AK 7

>  <Synonyms> (990)
N/A

>  <Target> (990)
Sirtuin

>  <Form> (990)
Free Base

>  <CAS> (990)
420831-40-9

>  <URL> (990)
http://www.selleckchem.com/products/ak-7.html

$$$$

csChFnd80/07142514352D

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  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (991)
3297

>  <Formula> (991)
C15H12N2O

>  <MolWeight> (991)
236.26858

>  <Cat> (991)
S5915

>  <Name> (991)
OAC2

>  <Synonyms> (991)
N/A

>  <Target> (991)
OCT

>  <Form> (991)
Free Base

>  <CAS> (991)
6019-39-2

>  <URL> (991)
http://www.selleckchem.com/products/oac2.html

$$$$

csChFnd80/07142514352D

 29 32  0  0  0  0  0  0  0  0999 V2000
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 10 11  1  0  0  0  0
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 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  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
 21 26  1  0  0  0  0
 19 21  1  0  0  0  0
 12 27  2  0  0  0  0
 13 28  1  0  0  0  0
 16 29  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
>  <Mol_ID> (992)
3298

>  <Formula> (992)
C22H26N4O3

>  <MolWeight> (992)
394.46684

>  <Cat> (992)
S5916

>  <Name> (992)
GSK 5959

>  <Synonyms> (992)
N/A

>  <Target> (992)
Epigenetic Reader Domain

>  <Form> (992)
Free Base

>  <CAS> (992)
901245-65-6

>  <URL> (992)
http://www.selleckchem.com/products/gsk-5959.html

$$$$

csChFnd80/07142514352D

 29 33  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
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M  END
>  <Mol_ID> (993)
3299

>  <Formula> (993)
C22H23N5O2

>  <MolWeight> (993)
389.45032

>  <Cat> (993)
S5917

>  <Name> (993)
Solcitinib

>  <Synonyms> (993)
GLPG0778, GSK2586184

>  <Target> (993)
JAK

>  <Form> (993)
Free Base

>  <CAS> (993)
1206163-45-2

>  <URL> (993)
http://www.selleckchem.com/products/solcitinib.html

$$$$

csChFnd80/07142514352D

 30 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (994)
3300

>  <Formula> (994)
C22H15FN4O2S

>  <MolWeight> (994)
418.4435032

>  <Cat> (994)
S5918

>  <Name> (994)
CAY10602

>  <Synonyms> (994)
N/A

>  <Target> (994)
Sirtuin

>  <Form> (994)
Free Base

>  <CAS> (994)
374922-43-7

>  <URL> (994)
http://www.selleckchem.com/products/cay10602.html

$$$$

csChFnd80/07142514352D

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  4  5  2  0  0  0  0
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  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  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
 10 14  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
 11 15  1  0  0  0  0
  9 13  1  0  0  0  0
  7  9  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
  8 21  1  0  0  0  0
M  END
>  <Mol_ID> (995)
3301

>  <Formula> (995)
C18H22ClN5S

>  <MolWeight> (995)
375.91878

>  <Cat> (995)
S5919

>  <Name> (995)
KHS101 hydrochloride

>  <Synonyms> (995)
N/A

>  <Target> (995)
Microtubule Associated,TACC3

>  <Form> (995)
hydrochloride

>  <CAS> (995)
1784282-12-7

>  <URL> (995)
http://www.selleckchem.com/products/khs101-hydrochloride.html

$$$$

csChFnd80/07142514352D

 29 32  0  0  0  0  0  0  0  0999 V2000
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  1  7  2  0  0  0  0
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  5  9  2  0  0  0  0
  9 10  1  0  0  0  0
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  6 12  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  1  0  0  0  0
 16  8  2  0  0  0  0
 10 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 10  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 14  1  0  0  0  0
 20 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
M  END
>  <Mol_ID> (996)
3302

>  <Formula> (996)
C24H24N2O3

>  <MolWeight> (996)
388.45896

>  <Cat> (996)
S5920

>  <Name> (996)
CA-5f

>  <Synonyms> (996)
N/A

>  <Target> (996)
Autophagy

>  <Form> (996)
Free Base

>  <CAS> (996)
1370032-19-1

>  <URL> (996)
http://www.selleckchem.com/products/ca-5f.html

$$$$

csChFnd80/07142514352D

 16 16  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  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  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
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 10 12  1  0  0  0  0
  3 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (997)
3308

>  <Formula> (997)
C15H22O

>  <MolWeight> (997)
218.33458

>  <Cat> (997)
S5928

>  <Name> (997)
Zerumbone

>  <Synonyms> (997)
N/A

>  <Target> (997)
Others

>  <Form> (997)
Free Base

>  <CAS> (997)
471-05-6

>  <URL> (997)
http://www.selleckchem.com/products/zerumbone.html

$$$$

csChFnd80/07142514352D

 17 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
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M  END
>  <Mol_ID> (998)
3309

>  <Formula> (998)
C13H22O4

>  <MolWeight> (998)
242.31138

>  <Cat> (998)
S5929

>  <Name> (998)
4-Octyl Itaconate

>  <Synonyms> (998)
N/A

>  <Target> (998)
Nrf2

>  <Form> (998)
Free Base

>  <CAS> (998)
3133-16-2

>  <URL> (998)
http://www.selleckchem.com/products/4-octyl-Itaconate.html

$$$$

csChFnd80/07142514352D

 20 21  0  0  0  0  0  0  0  0999 V2000
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 14  4  1  0  0  0  0
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 10  5  2  0  0  0  0
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 17  9  2  0  0  0  0
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 18 15  1  0  0  0  0
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M  END
>  <Mol_ID> (999)
3310

>  <Formula> (999)
C14H18Cl2N2O

>  <MolWeight> (999)
301.21152

>  <Cat> (999)
S5930

>  <Name> (999)
PNU 282987 HCl

>  <Synonyms> (999)
N/A

>  <Target> (999)
AChR

>  <Form> (999)
Free Base

>  <CAS> (999)
123464-89-1

>  <URL> (999)
https://www.selleckchem.com/products/pnu-282987-hcl.html

$$$$

csChFnd80/07142514352D

 23 25  0  0  0  0  0  0  0  0999 V2000
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 10 14  1  0  0  0  0
 13 15  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  7 10  2  0  0  0  0
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 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,000)
3311

>  <Formula> (1,000)
C18H15NO4

>  <MolWeight> (1,000)
309.316

>  <Cat> (1,000)
S5931

>  <Name> (1,000)
BQCA

>  <Synonyms> (1,000)
benzylquinolone carboxylic acid

>  <Target> (1,000)
AChR

>  <Form> (1,000)
Free Base

>  <CAS> (1,000)
338747-41-4

>  <URL> (1,000)
http://www.selleckchem.com/products/bqca.html

$$$$

csChFnd80/07142514352D

 19 20  0  0  0  0  0  0  0  0999 V2000
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    3.2574    5.8271    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  1  0  0  0  0
  6  7  2  0  0  0  0
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  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  8 17  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,001)
3312

>  <Formula> (1,001)
C13H15N3O2S

>  <MolWeight> (1,001)
277.3421

>  <Cat> (1,001)
S5933

>  <Name> (1,001)
K 858

>  <Synonyms> (1,001)
N/A

>  <Target> (1,001)
Kinesin

>  <Form> (1,001)
Free Base

>  <CAS> (1,001)
72926-24-0

>  <URL> (1,001)
http://www.selleckchem.com/products/k858.html

$$$$

csChFnd80/07142514352D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1004    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6371    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    1.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    3.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1011    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
M  END
>  <Mol_ID> (1,002)
3315

>  <Formula> (1,002)
C4H8O3

>  <MolWeight> (1,002)
104.10452

>  <Cat> (1,002)
S6119

>  <Name> (1,002)
2-Hydroxybutyric acid

>  <Synonyms> (1,002)
¦Á-hydroxybutyrate

>  <Target> (1,002)
Others

>  <Form> (1,002)
Free Base

>  <CAS> (1,002)
600-15-7

>  <URL> (1,002)
http://www.selleckchem.com/products/2-hydroxybutyric-acid.html

$$$$

csChFnd80/07142514352D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.3982    2.8093    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6194    2.1246    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1988    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982    4.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    0.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318    2.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6150    4.9117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902    4.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0398    2.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318    4.2294    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
    3.6150    6.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8013    7.0150    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  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 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
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,003)
3316

>  <Formula> (1,003)
C13H25NO

>  <MolWeight> (1,003)
211.3437

>  <Cat> (1,003)
S6122

>  <Name> (1,003)
Cyclohexanecarboxamide

>  <Synonyms> (1,003)
Ethyl menthane carboxamide, WS3, N-Ethyl-5-methyl-2-(1-methylethyl)-cyclohexanecarboxamide, Hexahydrobenzamide

>  <Target> (1,003)
TRP Channel

>  <Form> (1,003)
Free Base

>  <CAS> (1,003)
39711-79-0

>  <URL> (1,003)
https://www.selleckchem.com/products/cyclohexanecarboxamide.html

$$$$

csChFnd80/07142514352D

 25 28  0  0  0  0  0  0  0  0999 V2000
   10.7472    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7472    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9596    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1721    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9596    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5348    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3845    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1099    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8974    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8974    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1099    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    3.9326    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
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
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 12 13  2  0  0  0  0
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 14  9  1  0  0  0  0
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 15 16  2  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 17 24  1  0  0  0  0
 14 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,004)
3317

>  <Formula> (1,004)
C17H16N4O2S2

>  <MolWeight> (1,004)
372.46454

>  <Cat> (1,004)
S7302

>  <Name> (1,004)
TEPP-46 (ML265)

>  <Synonyms> (1,004)
CID-44246499, NCGC00186528

>  <Target> (1,004)
PKM

>  <Form> (1,004)
Free Base

>  <CAS> (1,004)
1221186-53-3

>  <URL> (1,004)
http://www.selleckchem.com/products/tepp-46.html

$$$$
S5277 INCB032304.cdx
csChFnd80/07142514352D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0058    7.7748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    5.6699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    6.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4306    7.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    8.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7544    5.9267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820    7.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    8.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    9.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629   10.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9357   12.0211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 14 10  1  0  0  0  0
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 13 14  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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,005)
3320

>  <Formula> (1,005)
C15H21N5OSi

>  <MolWeight> (1,005)
315.44564

>  <Cat> (1,005)
S5277

>  <Name> (1,005)
INCB032304

>  <Synonyms> (1,005)
4-(1h-pyrazol-4-yl)-7-((2-(trimethylsilyl)ethoxy) methyl)-7h-pyrrolo[2, 3-d]pyrimidine

>  <Target> (1,005)
Others

>  <Form> (1,005)
Pyrrolo[2,3-d]pyrimidine

>  <CAS> (1,005)
941685-27-4

>  <URL> (1,005)
https://www.selleckchem.com/products/incb032304.html

$$$$
S5400 3-chloro-5-hydroxybenzoic Acid.cdx
csChFnd80/07142514352D

 11 11  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
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  7  6  2  0  0  0  0
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M  END
>  <Mol_ID> (1,006)
3325

>  <Formula> (1,006)
C7H5ClO3

>  <MolWeight> (1,006)
172.5658

>  <Cat> (1,006)
S5400

>  <Name> (1,006)
3-chloro-5-hydroxybenzoic Acid

>  <Target> (1,006)
GPR

>  <Form> (1,006)
free base

>  <CAS> (1,006)
53984-36-4

>  <URL> (1,006)
https://www.selleckchem.com/products/3-chloro-5-hydroxybenzoic-acid.html

$$$$
S5370 10-Hydroxydecanoic acid.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,007)
3332

>  <Formula> (1,007)
C10H20O3

>  <MolWeight> (1,007)
188.264

>  <Cat> (1,007)
S5370

>  <Name> (1,007)
10-Hydroxydecanoic acid

>  <Target> (1,007)
Others

>  <Form> (1,007)
free base

>  <CAS> (1,007)
1679-53-4

>  <URL> (1,007)
https://www.selleckchem.com/products/10-hydroxydecanoic-acid.html

$$$$
S5548 7-Hydroxy-4-chromone.cdx
csChFnd80/07142514352D

 12 13  0  0  0  0  0  0  0  0999 V2000
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    1.2180    2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0128    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  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
  6 11  1  0  0  0  0
  7 11  2  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,008)
3336

>  <Formula> (1,008)
C9H6O3

>  <MolWeight> (1,008)
162.14214

>  <Cat> (1,008)
S5548

>  <Name> (1,008)
7-Hydroxy-4-chromone

>  <Synonyms> (1,008)
7-Hydroxy-4-benzopyrone

>  <Target> (1,008)
Src

>  <Form> (1,008)
free base

>  <CAS> (1,008)
59887-89-7

>  <URL> (1,008)
https://www.selleckchem.com/products/7-hydroxy-4-chromone.html

$$$$
S5616 4-Methylcatechol.cdx
csChFnd80/07142514352D

  9  9  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 O   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
    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
  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
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,009)
3339

>  <Formula> (1,009)
C7H8O2

>  <MolWeight> (1,009)
124.13722

>  <Cat> (1,009)
S5616

>  <Name> (1,009)
4-Methylcatechol

>  <Synonyms> (1,009)
P-Methylcatechol, 3,4-Dihydroxytoluene, Homocatechol

>  <Target> (1,009)
Others

>  <Form> (1,009)
free base

>  <CAS> (1,009)
452-86-8

>  <URL> (1,009)
https://www.selleckchem.com/products/4-methylcatechol.html

$$$$
S5221 Diludine.cdx
csChFnd80/07142514352D

 18 18  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
    6.0622    2.8000    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    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
    6.0622    0.0000    0.0000 N   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    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
    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    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 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
    0.0000    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
   12.1244    2.1000    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
  3  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  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  8 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
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,010)
3343

>  <Formula> (1,010)
C13H19NO4

>  <MolWeight> (1,010)
253.29426

>  <Cat> (1,010)
S5221

>  <Name> (1,010)
Diludine

>  <Synonyms> (1,010)
Ethidine, Diethone

>  <Target> (1,010)
Others

>  <Form> (1,010)
Esters

>  <CAS> (1,010)
1149-23-1

>  <URL> (1,010)
https://www.selleckchem.com/products/diludine.html

$$$$
S5640 Ethyl caffeate.cdx
csChFnd80/07142514352D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6649    3.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    2.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4619    4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866    4.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403    3.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0896    3.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4060    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3112    4.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5143    3.4190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3299    5.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7359    4.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9389    3.3867    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  2  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
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,011)
3350

>  <Formula> (1,011)
C11H12O4

>  <MolWeight> (1,011)
208.21058

>  <Cat> (1,011)
S5640

>  <Name> (1,011)
Ethyl caffeate

>  <Synonyms> (1,011)
ETHYL 3, 4-DIHYDROXYCINNAMATE

>  <Target> (1,011)
COX,NF-¦ÊB,NOS,PGES

>  <Form> (1,011)
Ester 

>  <CAS> (1,011)
102-37-4

>  <URL> (1,011)
https://www.selleckchem.com/products/ethyl-caffeate.html

$$$$
S5303 N-Acetyl-DL-phenylalanine.cdx
csChFnd80/07142514352D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4243    3.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    4.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    4.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    3.5005    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0628    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    3.4995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    2.1005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0610    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    2.0995    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
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  3  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
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,012)
3354

>  <Formula> (1,012)
C11H13NO3

>  <MolWeight> (1,012)
207.22582

>  <Cat> (1,012)
S5303

>  <Name> (1,012)
Afalanine (N-Acetyl-DL-phenylalanine)

>  <Synonyms> (1,012)
Afalanine

>  <Target> (1,012)
Others

>  <Form> (1,012)
Amino acid

>  <CAS> (1,012)
2901-75-9

>  <URL> (1,012)
https://www.selleckchem.com/products/n-acetyl-dl-phenylalanine.html

$$$$
S5396 4'-Hydroxypropiophenone.cdx
csChFnd80/07142514352D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   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
    2.1000    0.0000    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
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 O   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
    7.7000    0.0000    0.0000 C   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  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
M  END
>  <Mol_ID> (1,013)
3356

>  <Formula> (1,013)
C9H10O2

>  <MolWeight> (1,013)
150.1745

>  <Cat> (1,013)
S5396

>  <Name> (1,013)
4'-Hydroxypropiophenone

>  <Synonyms> (1,013)
Paroxypropione, p-hydroxypropiophenone

>  <Target> (1,013)
Others

>  <Form> (1,013)
free base

>  <CAS> (1,013)
70-70-2

>  <URL> (1,013)
https://www.selleckchem.com/products/hydroxypropiophenone.html

$$$$
S4997 4-Butylresorcinol.cdx
csChFnd80/07142514352D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6356    2.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180    2.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    2.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210    2.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180    4.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352    0.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743    2.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713    2.8584    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
    8.4889    2.1979    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
  5  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,014)
3361

>  <Formula> (1,014)
C10H14O2

>  <MolWeight> (1,014)
166.21696

>  <Cat> (1,014)
S4997

>  <Name> (1,014)
4-Butylresorcinol

>  <Synonyms> (1,014)
4-n-Butylresorcinol, Rucinol

>  <Target> (1,014)
Tyrosinase

>  <Form> (1,014)
Resorcinol 

>  <CAS> (1,014)
18979-61-8

>  <URL> (1,014)
https://www.selleckchem.com/products/4-butylresorcinol.html

$$$$
S5387 D-Tagatose.cdx
csChFnd80/07142514352D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    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
    6.0622    2.1000    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
    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
    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 O   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
    8.4871    2.1000    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  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  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  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,015)
3368

>  <Formula> (1,015)
C6H12O6

>  <MolWeight> (1,015)
180.15588

>  <Cat> (1,015)
S5387

>  <Name> (1,015)
D-Tagatose

>  <Target> (1,015)
Others

>  <Form> (1,015)
free base

>  <CAS> (1,015)
87-81-0

>  <URL> (1,015)
https://www.selleckchem.com/products/d-tagatose.html

$$$$
S5600 Flavokawain A.cdx
csChFnd80/07142514352D

 23 24  0  0  0  0  0  0  0  0999 V2000
    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    0.0000    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
    3.6373    2.8000    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
    2.4249    0.7000    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
    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 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
    6.0622    4.2000    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    2.8000    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
    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    2.8000    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    2.1000    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
   13.3368    0.0000    0.0000 O   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
  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
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,016)
3370

>  <Formula> (1,016)
C18H18O5

>  <MolWeight> (1,016)
314.33252

>  <Cat> (1,016)
S5600

>  <Name> (1,016)
Flavokawain A

>  <Synonyms> (1,016)
2'-HYDROXY-4, 4', 6'-TRIMETHOXYCHALCONE

>  <Target> (1,016)
Bcl-2,IAP,Survivin

>  <Form> (1,016)
free base

>  <CAS> (1,016)
3420-72-2

>  <URL> (1,016)
https://www.selleckchem.com/products/flavokawain-a.html

$$$$
S5602 Gallocyanine.cdx
csChFnd80/07142514352D

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    3.6567    3.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6567    2.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8638    4.4291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8638    1.6492    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.4362    1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2291    3.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    5.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0534    3.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0534    2.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2291    2.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    0.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6567    6.5438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2291    6.5438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4941    3.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4941    2.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7188    1.6492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7188    0.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9216    2.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2233    0.0000    0.0000 Cl  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  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
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 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
 11 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  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
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,017)
3371

>  <Formula> (1,017)
C15H13ClN2O5

>  <MolWeight> (1,017)
336.72712

>  <Cat> (1,017)
S5602

>  <Name> (1,017)
Gallocyanine

>  <Synonyms> (1,017)
Solid Violet

>  <Target> (1,017)
Others

>  <Form> (1,017)
free base

>  <CAS> (1,017)
1562-85-2

>  <URL> (1,017)
https://www.selleckchem.com/products/gallocyanine.html

$$$$
S5603 5-Bromocytosine.cdx
csChFnd80/07142514352D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4300    2.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    2.0988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300    4.2095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2012    0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8183    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6268    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075    0.0095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8392    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  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
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,018)
3372

>  <Formula> (1,018)
C4H4BrN3O

>  <MolWeight> (1,018)
189.99806

>  <Cat> (1,018)
S5603

>  <Name> (1,018)
5-Bromocytosine

>  <Synonyms> (1,018)
TIMTEC-BB SBB000280; 5-BROMOCYTOSINE; 6-AMINO-5-BROMOPYRIMIDIN-2(1H)-ONE; 2(1H)-Pyrimidinone, 4-amino-5-bromo-; 4-amino-5-bromo-2(1h)-pyrimidinon; 4-Amino-5-bromo-2(1H)-pyrimidinone

>  <Target> (1,018)
Others

>  <Form> (1,018)
free base

>  <CAS> (1,018)
2240-25-7

>  <URL> (1,018)
https://www.selleckchem.com/products/5-bromocytosine.html

$$$$
S5605 Tos-Arg-OMe.HCl.cdx
csChFnd80/07142514352D

 24 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    4.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    1.5878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
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  2 22  1  0  0  0  0
  5 14  2  0  0  0  0
 10  6  1  1  0  0  0
  7 13  1  0  0  0  0
  7 23  1  0  0  0  0
  8 23  1  0  0  0  0
  9 23  2  0  0  0  0
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 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,019)
3373

>  <Formula> (1,019)
C14H23ClN4O4S

>  <MolWeight> (1,019)
378.87482

>  <Cat> (1,019)
S5605

>  <Name> (1,019)
Tos-Arg-OMe HCl

>  <Target> (1,019)
Others

>  <Form> (1,019)
free base

>  <CAS> (1,019)
1784-03-8

>  <URL> (1,019)
https://www.selleckchem.com/products/tos-arg-ome-hcl.html

$$$$
S5606 Sulfamide.cdx
csChFnd80/07142514352D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.4000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   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
    1.4000    2.8000    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
M  END
>  <Mol_ID> (1,020)
3374

>  <Formula> (1,020)
H4N2O2S

>  <MolWeight> (1,020)
96.10896

>  <Cat> (1,020)
S5606

>  <Name> (1,020)
Sulfamide

>  <Synonyms> (1,020)
Sulfuric diamide

>  <Target> (1,020)
Others

>  <Form> (1,020)
free base

>  <CAS> (1,020)
7803-58-9

>  <URL> (1,020)
https://www.selleckchem.com/products/sulfamide.html

$$$$
S5607 4,4prime-Bis(4-aminophenoxy)biphenyl.cdx
csChFnd80/07142514352D

 28 31  0  0  0  0  0  0  0  0999 V2000
    8.4005    4.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0005    4.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0976    3.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0976    6.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2973    6.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2973    3.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5039    3.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5039    6.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8973    6.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8973    3.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2132    4.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1939    4.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6132    4.8849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876    4.8537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3165    3.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907    3.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7165    3.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6132    2.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6844    3.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876    2.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4197    2.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3165    1.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6844    1.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  2  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
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
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 10 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
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 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,021)
3375

>  <Formula> (1,021)
C24H20N2O2

>  <MolWeight> (1,021)
368.4278

>  <Cat> (1,021)
S5607

>  <Name> (1,021)
4,4'-Bis(4-aminophenoxy)biphenyl

>  <Target> (1,021)
VEGFR

>  <Form> (1,021)
free base

>  <CAS> (1,021)
13080-85-8

>  <URL> (1,021)
https://www.selleckchem.com/products/prime-bis-4-aminophenoxy-biphenyl.html

$$$$
S5610 Indole-3-acetamide.cdx
csChFnd80/07142514352D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4293    2.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    0.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    2.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7733    0.2981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5673    1.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1591    3.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116    0.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5168    4.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5067    3.1850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,022)
3377

>  <Formula> (1,022)
C10H10N2O

>  <MolWeight> (1,022)
174.1992

>  <Cat> (1,022)
S5610

>  <Name> (1,022)
Indole-3-acetamide

>  <Synonyms> (1,022)
3-Indolylacetamide

>  <Target> (1,022)
Others

>  <Form> (1,022)
free base

>  <CAS> (1,022)
879-37-8

>  <URL> (1,022)
https://www.selleckchem.com/products/indole-3-acetamide.html

$$$$
S5503 O-Acetyl-L-carnitine hydrochloride.cdx
csChFnd80/07142514352D

 15 13  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
    3.6373    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  3  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
    0.3125    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    3.8725    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    4.9000    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
    3.6373    0.0000    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
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884    4.7956    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
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M  END
>  <Mol_ID> (1,023)
3379

>  <Formula> (1,023)
C9H18ClNO4

>  <MolWeight> (1,023)
239.69652

>  <Cat> (1,023)
S5503

>  <Name> (1,023)
O-Acetyl-L-carnitine hydrochloride

>  <Synonyms> (1,023)
Acetyl-L-carnitine, O-acetyl-L-carnitine, O-Acetylcarnitine

>  <Target> (1,023)
Others

>  <Form> (1,023)
Salt

>  <CAS> (1,023)
5080-50-2

>  <URL> (1,023)
https://www.selleckchem.com/products/o-acetyl-l-carnitine-hydrochloride.html

$$$$
S5641 Rhodamine B.cdx
csChFnd80/07142514352D

 34 36  0  0  0  0  0  0  0  0999 V2000
    7.2784    4.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827    4.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4741    4.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4741    2.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4741    6.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2784    2.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8638    2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    4.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6931    2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9061    4.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4741    8.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1249    2.1026    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2305    2.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1249    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3323    2.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3323    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5569    2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8076    0.7400    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  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
  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
  7 14  2  0  0  0  0
  7 11  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  2  0  0  0  0
 12 19  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 17 23  2  0  0  0  0
 18 21  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  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
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,024)
3384

>  <Formula> (1,024)
C28H31ClN2O3

>  <MolWeight> (1,024)
479.01034

>  <Cat> (1,024)
S5641

>  <Name> (1,024)
Rhodamine B

>  <Target> (1,024)
Dyes

>  <Form> (1,024)
xanthene dyes

>  <CAS> (1,024)
81-88-9

>  <URL> (1,024)
https://www.selleckchem.com/products/rhodamine-b.html

$$$$
S5704 Myclobutanil.cdx
csChFnd80/07142514352D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.2006    3.8068    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6005    3.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006    2.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8006    3.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006    5.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2884    2.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3095    4.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9881    1.7121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0983    5.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006    6.6121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6760    2.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6777    4.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8353    0.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6916    2.2856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7006    5.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3860    3.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7228    1.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2367    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  2  0  0  0  0
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  5 10  3  0  0  0  0
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M  END
>  <Mol_ID> (1,025)
3386

>  <Formula> (1,025)
C15H17ClN4

>  <MolWeight> (1,025)
288.77528

>  <Cat> (1,025)
S5704

>  <Name> (1,025)
Myclobutanil

>  <Target> (1,025)
Fungal

>  <Form> (1,025)
free base

>  <CAS> (1,025)
88671-89-0

>  <URL> (1,025)
https://www.selleckchem.com/products/myclobutanil.html

$$$$
S5668 Chlorindione.cdx
csChFnd80/07142514352D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.8395    2.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    4.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0483    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    0.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    4.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8264    5.1853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4754    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,026)
3389

>  <Formula> (1,026)
C15H9ClO2

>  <MolWeight> (1,026)
256.68376

>  <Cat> (1,026)
S5668

>  <Name> (1,026)
Chlorindione

>  <Target> (1,026)
Vitamin

>  <Form> (1,026)
free base

>  <CAS> (1,026)
1146-99-2

>  <URL> (1,026)
https://www.selleckchem.com/products/chlorindione.html

$$$$
S5723 Carvedilol EP IMpurity E.cdx
csChFnd80/07142514352D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4284    3.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    3.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    1.0335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    3.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    3.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2781    3.1244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,027)
3399

>  <Formula> (1,027)
C9H14ClNO2

>  <MolWeight> (1,027)
203.66596

>  <Cat> (1,027)
S5723

>  <Name> (1,027)
Carvedilol EP IMpurity E

>  <Synonyms> (1,027)
Carvedilol USP E, Carvedilol Impurity E

>  <Target> (1,027)
Adrenergic Receptor

>  <Form> (1,027)
free base

>  <CAS> (1,027)
64464-07-9

>  <URL> (1,027)
https://www.selleckchem.com/products/carvedilol-ep-impurity-e.html

$$$$
S5725 Pempidine.cdx
csChFnd80/07142514352D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.6089    1.4179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171    0.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8236    3.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2177    2.3484    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
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M  END
>  <Mol_ID> (1,028)
3400

>  <Formula> (1,028)
C10H21N

>  <MolWeight> (1,028)
155.28044

>  <Cat> (1,028)
S5725

>  <Name> (1,028)
Pempidine

>  <Synonyms> (1,028)
Pyrilene; Perolysen; 1,2,2,6,6-Pentamethylpiperidine

>  <Target> (1,028)
Others

>  <Form> (1,028)
free base

>  <CAS> (1,028)
79-55-0

>  <URL> (1,028)
https://www.selleckchem.com/products/pempidine.html

$$$$
S5676 Zearalenone.cdx
csChFnd80/07142514352D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.6552    0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2218    0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7490    2.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9657    2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1876    0.0000    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
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  3  7  2  0  0  0  0
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  8 14  1  0  0  0  0
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 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,029)
3409

>  <Formula> (1,029)
C18H22O5

>  <MolWeight> (1,029)
318.36428

>  <Cat> (1,029)
S5676

>  <Name> (1,029)
Zearalenone

>  <Synonyms> (1,029)
F2 toxin, RAL

>  <Target> (1,029)
Estrogen/progestogen Receptor

>  <Form> (1,029)
free base

>  <CAS> (1,029)
17924-92-4

>  <URL> (1,029)
https://www.selleckchem.com/products/zearalenone.html

$$$$
S5678 trans-Zeatin-riboside.cdx
csChFnd80/07142514352D

 25 27  0  0  0  0  0  0  0  0999 V2000
    9.4644    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3495    2.8440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.4785    5.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1950    3.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  9  1  0  0  0  0
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 11 12  2  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 13 19  2  0  0  0  0
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 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,030)
3418

>  <Formula> (1,030)
C15H21N5O5

>  <MolWeight> (1,030)
351.35774

>  <Cat> (1,030)
S5678

>  <Name> (1,030)
trans-Zeatin-riboside

>  <Synonyms> (1,030)
N/A

>  <Target> (1,030)
Adenosine Receptor

>  <Form> (1,030)
Cytokinin nucleoside

>  <CAS> (1,030)
6025-53-2

>  <URL> (1,030)
http://selleckchem.com/products/trans-zeatin-riboside.html

$$$$
S5711 Deracoxib.cdx
csChFnd80/07142514352D

 27 29  0  0  0  0  0  0  0  0999 V2000
   10.4928    8.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2806    8.9293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8556    8.9293    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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  4  5  1  0  0  0  0
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  6  7  2  0  0  0  0
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  8  9  2  0  0  0  0
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M  END
>  <Mol_ID> (1,031)
3421

>  <Formula> (1,031)
C17H14F3N3O3S

>  <MolWeight> (1,031)
397.3715696

>  <Cat> (1,031)
S5711

>  <Name> (1,031)
Deracoxib

>  <Synonyms> (1,031)
SC-046

>  <Target> (1,031)
COX

>  <Form> (1,031)
free base

>  <CAS> (1,031)
169590-41-4

>  <URL> (1,031)
http://selleckchem.com/products/deracoxib.html

$$$$
S5642 Homovanillic acid.cdx
csChFnd80/07142514352D

 13 13  0  0  0  0  0  0  0  0999 V2000
    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
    4.8497    2.1000    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    0.7000    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
    7.2746    0.7000    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 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
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  4  7  1  0  0  0  0
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  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,032)
3428

>  <Formula> (1,032)
C9H10O4

>  <MolWeight> (1,032)
182.1733

>  <Cat> (1,032)
S5642

>  <Name> (1,032)
Homovanillic acid

>  <Synonyms> (1,032)
Vanillacetic acid

>  <Target> (1,032)
Others

>  <Form> (1,032)
Dopamine

>  <CAS> (1,032)
306-08-1

>  <URL> (1,032)
https://www.selleckchem.com/products/homovanillic-acid.html

$$$$

csChFnd80/07142514352D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.0158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,033)
3436

>  <Formula> (1,033)
C17H18Cl2FN3O3

>  <MolWeight> (1,033)
402.2475232

>  <Cat> (1,033)
S4315

>  <Name> (1,033)
Clinafoxacin HCl

>  <Synonyms> (1,033)
N/A

>  <Target> (1,033)
Others

>  <Form> (1,033)
Hydrochloride

>  <CAS> (1,033)
105956-99-8

>  <URL> (1,033)
http://www.selleckchem.com/products/clinafoxacin-hcl.html

$$$$

csChFnd80/07142514352D

 23 24  0  0  0  0  0  0  0  0999 V2000
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    3.5405    2.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7717    2.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7055    5.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526    5.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243    7.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0886    6.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526    3.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366    1.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551    2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262    5.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    3.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0328    1.3055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4162    1.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5271    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2416    3.3548    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
  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  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 13  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,034)
3438

>  <Formula> (1,034)
C18H22ClN3O

>  <MolWeight> (1,034)
331.83978

>  <Cat> (1,034)
S4319

>  <Name> (1,034)
Dibenzepine HCl

>  <Synonyms> (1,034)
N/A

>  <Target> (1,034)
Others

>  <Form> (1,034)
hydrochloride

>  <CAS> (1,034)
315-80-0

>  <URL> (1,034)
http://www.selleckchem.com/products/dibenzepine-hcl.html

$$$$

csChFnd80/07142514352D

 12  9  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.9160    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.9160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.0160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0143    1.2691    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    0.0000    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
  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
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,035)
3439

>  <Formula> (1,035)
C6H17Cl2N3S

>  <MolWeight> (1,035)
234.19028

>  <Cat> (1,035)
S4320

>  <Name> (1,035)
Dimaprit 2HCl

>  <Synonyms> (1,035)
N/A

>  <Target> (1,035)
Histamine Receptor

>  <Form> (1,035)
Dihydrochloride

>  <CAS> (1,035)
23256-33-9

>  <URL> (1,035)
http://www.selleckchem.com/products/dimaprit-2hcl.html

$$$$

csChFnd80/07142514352D

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8172    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    6.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5936    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1771    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0100    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2183    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4265    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    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 10  1  0  0  0  0
 10  5  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
  8 17  1  0  0  0  0
  3 18  1  0  0  0  0
 19 20  3  0  0  0  0
 19 21  1  0  0  0  0
 20 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
M  END
>  <Mol_ID> (1,036)
3448

>  <Formula> (1,036)
C20H24N2O4

>  <MolWeight> (1,036)
356.41556

>  <Cat> (1,036)
S4380

>  <Name> (1,036)
Nomifensine Maleate

>  <Synonyms> (1,036)
N/A

>  <Target> (1,036)
Dopamine Receptor

>  <Form> (1,036)
Maleate

>  <CAS> (1,036)
32795-47-4

>  <URL> (1,036)
http://www.selleckchem.com/products/nomifensine-maleate.html

$$$$

csChFnd80/07142514352D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.7104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3519    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1519    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519    2.4249    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 10  2  0  0  0  0
 10  2  1  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  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
 17 18  2  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
 20 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,037)
3451

>  <Formula> (1,037)
C17H19N3O4

>  <MolWeight> (1,037)
329.35046

>  <Cat> (1,037)
S4409

>  <Name> (1,037)
Quipazine Maleate

>  <Synonyms> (1,037)
N/A

>  <Target> (1,037)
Others

>  <Form> (1,037)
Maleate

>  <CAS> (1,037)
5786-68-5

>  <URL> (1,037)
http://www.selleckchem.com/products/quipazine-maleate.html

$$$$

csChFnd80/07142514352D

  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 O   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  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
    1.9124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    4.0124    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  2  0  0  0  0
  6  8  1  6  0  0  0
  6  9  1  1  0  0  0
M  END
>  <Mol_ID> (1,038)
3452

>  <Formula> (1,038)
C6H10O3

>  <MolWeight> (1,038)
130.1418

>  <Cat> (1,038)
S4412

>  <Name> (1,038)
DL-Mevalonic Acid Lactone

>  <Synonyms> (1,038)
DL-Mevalolactone, (¡À)-Mevalonolactone

>  <Target> (1,038)
Others

>  <Form> (1,038)
Free Base

>  <CAS> (1,038)
674-26-0

>  <URL> (1,038)
http://www.selleckchem.com/products/dl-mevalonic-acid-Lactone.html

$$$$

csChFnd80/07142514352D

 12 12  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 N   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
    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
  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
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,039)
3453

>  <Formula> (1,039)
C9H11NO2

>  <MolWeight> (1,039)
165.18914

>  <Cat> (1,039)
S4524

>  <Name> (1,039)
2-Ethoxybenzamide

>  <Synonyms> (1,039)
Ethenzamide

>  <Target> (1,039)
Immunology & Inflammation related

>  <Form> (1,039)
Free Base

>  <CAS> (1,039)
938-73-8

>  <URL> (1,039)
http://www.selleckchem.com/products/2-ethoxybenzamide.html

$$$$

csChFnd80/07142514352D

 12 11  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
    2.4249    1.4000    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
    1.2124    3.5000    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
    6.0622    2.1000    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
    8.4871    2.1000    0.0000 N   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
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    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
  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
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,040)
3454

>  <Formula> (1,040)
C8H15NO3

>  <MolWeight> (1,040)
173.2096

>  <Cat> (1,040)
S4534

>  <Name> (1,040)
6-Acetamidohexanoic acid

>  <Synonyms> (1,040)
6-Acetamidocaproic acid

>  <Target> (1,040)
Others

>  <Form> (1,040)
Free Base

>  <CAS> (1,040)
57-08-9

>  <URL> (1,040)
http://www.selleckchem.com/products/6-acetamidohexanoic-acid.html

$$$$

csChFnd80/07142514352D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4309    2.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477    3.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    1.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    4.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0346    2.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316    3.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    5.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854    1.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2700    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
  8 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,041)
3457

>  <Formula> (1,041)
C9H10O3

>  <MolWeight> (1,041)
166.1739

>  <Cat> (1,041)
S4568

>  <Name> (1,041)
Ethylvanillin

>  <Synonyms> (1,041)
Ethylprotal, Bourbonal, Rhodiarome

>  <Target> (1,041)
Others

>  <Form> (1,041)
Free Base

>  <CAS> (1,041)
121-32-4

>  <URL> (1,041)
http://www.selleckchem.com/products/ethylvanillin.html

$$$$

csChFnd80/07142514352D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.1551    2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7761    2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5924    0.8308    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9827    3.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3388    0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9485    3.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4656    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9311    0.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3969    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  1  0  0  0  0
  5  9  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,042)
3463

>  <Formula> (1,042)
C6H8O3

>  <MolWeight> (1,042)
128.12592

>  <Cat> (1,042)
S5178

>  <Name> (1,042)
4-Hydroxy-2,5-dimethyl-3(2H)furanone

>  <Synonyms> (1,042)
furaneol, HDMF

>  <Target> (1,042)
Others

>  <Form> (1,042)
Free Base

>  <CAS> (1,042)
3658-77-3

>  <URL> (1,042)
http://www.selleckchem.com/products/4-hydroxy-2-5-dimethyl-3-2h-furanone.html

$$$$

csChFnd80/07142514352D

 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
    3.6373    5.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.6660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.9995    7.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.0660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    3.7431    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    3.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1144    1.2790    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7221    1.4253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4249    8.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (1,043)
3465

>  <Formula> (1,043)
C18H21ClN2O4S

>  <MolWeight> (1,043)
396.88834

>  <Cat> (1,043)
S5182

>  <Name> (1,043)
GSK4112

>  <Synonyms> (1,043)
N/A

>  <Target> (1,043)
Others

>  <Form> (1,043)
Free Base

>  <CAS> (1,043)
1216744-19-2

>  <URL> (1,043)
http://www.selleckchem.com/products/gsk4112.html

$$$$

csChFnd80/07142514352D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.1248    3.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2717    2.4726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248    4.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139    1.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203    1.1598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6204    0.0000    0.0000 S   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
  5  7  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,044)
3472

>  <Formula> (1,044)
C3H4N2OS

>  <MolWeight> (1,044)
116.14166

>  <Cat> (1,044)
S5613

>  <Name> (1,044)
2-Thiohydantoin

>  <Synonyms> (1,044)
N/A

>  <Target> (1,044)
Others

>  <Form> (1,044)
Free Base

>  <CAS> (1,044)
503-87-7

>  <URL> (1,044)
http://www.selleckchem.com/products/2-thiohydantoin.html

$$$$

csChFnd80/07142514352D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4342    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594    4.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271    4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650    3.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594    5.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108    3.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527    1.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0774    4.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2603    2.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4569    1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6957    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4569    0.0161    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  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
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  2  0  0  0  0
 10 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
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,045)
3483

>  <Formula> (1,045)
C15H14O3

>  <MolWeight> (1,045)
242.26986

>  <Cat> (1,045)
S5684

>  <Name> (1,045)
Lapachol

>  <Synonyms> (1,045)
Tecomin, CI75490, Bethabarra wood, Greenhartin

>  <Target> (1,045)
Antiviral

>  <Form> (1,045)
Free Base

>  <CAS> (1,045)
84-79-7

>  <URL> (1,045)
http://www.selleckchem.com/products/lapachol.html

$$$$

csChFnd80/07142514352D

 19 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 N   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
    6.1812    1.6674    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
    6.1812    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    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
    6.7507    0.3884    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
    6.6138    5.2641    0.0000 O   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
    8.3965    2.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1430    0.2421    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
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9659    1.3747    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    3.5000    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  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  2  0  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
  9 12  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,046)
3485

>  <Formula> (1,046)
C15H8N2O2

>  <MolWeight> (1,046)
248.23622

>  <Cat> (1,046)
S5686

>  <Name> (1,046)
Tryptanthrin

>  <Synonyms> (1,046)
N/A

>  <Target> (1,046)
Immunology & Inflammation related

>  <Form> (1,046)
Free Base

>  <CAS> (1,046)
13220-57-0

>  <URL> (1,046)
http://www.selleckchem.com/products/tryptanthrin.html

$$$$

csChFnd80/07142514352D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4344    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    2.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439    2.5386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7741    0.2988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    4.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5832    1.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    4.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    4.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    4.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0271    4.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    6.2793    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  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  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 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,047)
3486

>  <Formula> (1,047)
C10H13N5

>  <MolWeight> (1,047)
203.24372

>  <Cat> (1,047)
S5690

>  <Name> (1,047)
Triacanthine

>  <Synonyms> (1,047)
N/A

>  <Target> (1,047)
Others

>  <Form> (1,047)
Free Base

>  <CAS> (1,047)
2365-40-4

>  <URL> (1,047)
http://www.selleckchem.com/products/triacanthine.html

$$$$

csChFnd80/07142514352D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.0124    1.9124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373    1.9124    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
    6.4373    3.3124    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
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6497    4.0124    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  1  0  0  0  0
  2  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
  8 11  1  0  0  0  0
  9 11  2  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
M  END
>  <Mol_ID> (1,048)
3487

>  <Formula> (1,048)
C12H20O2

>  <MolWeight> (1,048)
196.286

>  <Cat> (1,048)
S5691

>  <Name> (1,048)
Terpinyl Acetate

>  <Synonyms> (1,048)
alpha-Terpinyl acetate

>  <Target> (1,048)
Others

>  <Form> (1,048)
Acetate

>  <CAS> (1,048)
80-26-2

>  <URL> (1,048)
http://www.selleckchem.com/products/terpinyl-acetate.html

$$$$

csChFnd80/07142514352D

 24 26  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
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    3.6373    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    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    5.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3961    9.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9469   11.0531    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
  4  8  1  0  0  0  0
  8  9  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  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  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 15  2  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,049)
3490

>  <Formula> (1,049)
C16H16N4O2S2

>  <MolWeight> (1,049)
360.45384

>  <Cat> (1,049)
S5696

>  <Name> (1,049)
JNJ0966

>  <Synonyms> (1,049)
N/A

>  <Target> (1,049)
MMP

>  <Form> (1,049)
Free Base

>  <CAS> (1,049)
315705-75-0

>  <URL> (1,049)
http://www.selleckchem.com/products/jnj0966.html

$$$$

csChFnd80/07142514352D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4408    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    3.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    5.5998    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6277    2.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    6.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575    6.3023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    1.3852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8700    3.0543    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
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  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> (1,050)
3514

>  <Formula> (1,050)
C8H12ClNO3

>  <MolWeight> (1,050)
205.63878

>  <Cat> (1,050)
S5750

>  <Name> (1,050)
DL-Norepinephrine hydrochloride

>  <Synonyms> (1,050)
noradrenaline hydrochloride

>  <Target> (1,050)
Adrenergic Receptor

>  <Form> (1,050)
hydrochloride

>  <CAS> (1,050)
55-27-6

>  <URL> (1,050)
http://www.selleckchem.com/products/dl-norepinephrine-hydrochloride.html

$$$$

csChFnd80/07142514352D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.1938    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5906    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4869    2.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5058    0.0059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2786    2.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2976    0.0453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0870    2.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6806    2.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6975    0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969    1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3875    1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7844    1.2818    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
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,051)
3515

>  <Formula> (1,051)
C12H12N2

>  <MolWeight> (1,051)
184.23708

>  <Cat> (1,051)
S5752

>  <Name> (1,051)
Abametapir

>  <Synonyms> (1,051)
HA-44, BRN 0123183

>  <Target> (1,051)
MMP

>  <Form> (1,051)
Free Base

>  <CAS> (1,051)
1762-34-1

>  <URL> (1,051)
http://www.selleckchem.com/products/abametapir.html

$$$$

csChFnd80/07142514352D

 30 34  0  0  0  0  0  0  0  0999 V2000
    0.9900    0.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3214    0.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989    2.3687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618    1.5035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7312    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4312    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4944    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6408    4.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5081    5.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2293    5.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0829    3.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8312    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6543    7.0728    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6312    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9312    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6312    4.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0311    4.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7311    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1311    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8310    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1311    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7311    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0311    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9312    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6312    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  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  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
  5 13  1  0  0  0  0
  8 13  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 17  1  0  0  0  0
  6 15  1  0  0  0  0
  7 14  1  0  0  0  0
 10 18  1  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 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
 19 28  2  0  0  0  0
 23 28  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  2  0  0  0  0
 17 29  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,052)
3516

>  <Formula> (1,052)
C24H19FN2O3

>  <MolWeight> (1,052)
402.4176632

>  <Cat> (1,052)
S5753

>  <Name> (1,052)
Setipiprant (ACT-129968)

>  <Synonyms> (1,052)
KYTH-105

>  <Target> (1,052)
Prostaglandin Receptor

>  <Form> (1,052)
Free Base

>  <CAS> (1,052)
866460-33-5

>  <URL> (1,052)
http://www.selleckchem.com/products/act-129968-setipiprant.html

$$$$

csChFnd80/07142514352D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0590    0.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0492    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    0.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351    2.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616    2.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6260    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4715    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0818    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
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,053)
3518

>  <Formula> (1,053)
C11H14O2

>  <MolWeight> (1,053)
178.22766

>  <Cat> (1,053)
S5755

>  <Name> (1,053)
Methyl Eugenol

>  <Synonyms> (1,053)
4-allylveratrole, eugenyl methyl ether, O-methyleugenol

>  <Target> (1,053)
Others

>  <Form> (1,053)
Free Base

>  <CAS> (1,053)
93-15-2

>  <URL> (1,053)
http://www.selleckchem.com/products/methyl-eugenol.html

$$$$

csChFnd80/07142514352D

 13 13  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
    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
    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
    0.0000    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
    6.0622    4.2000    0.0000 O   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
    3.6373    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
  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
  5 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,054)
3521

>  <Formula> (1,054)
C10H10O3

>  <MolWeight> (1,054)
178.1846

>  <Cat> (1,054)
S5758

>  <Name> (1,054)
2-Methoxycinnamic acid

>  <Synonyms> (1,054)
AI3-11206

>  <Target> (1,054)
Others

>  <Form> (1,054)
Free Base

>  <CAS> (1,054)
6099-03-2

>  <URL> (1,054)
http://www.selleckchem.com/products/2-methoxycinnamic-acid.html

$$$$

csChFnd80/07142514352D

 14 15  0  0  0  0  0  0  0  0999 V2000
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  3  7  1  0  0  0  0
  4  8  1  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 11  2  0  0  0  0
  8 13  2  0  0  0  0
  8  9  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,055)
3523

>  <Formula> (1,055)
C10H7ClO3

>  <MolWeight> (1,055)
210.61378

>  <Cat> (1,055)
S5760

>  <Name> (1,055)
6-Chloro-7-hydroxy-4-methylcoumarin

>  <Synonyms> (1,055)
N/A

>  <Target> (1,055)
Others

>  <Form> (1,055)
Free Base

>  <CAS> (1,055)
19492-02-5

>  <URL> (1,055)
http://www.selleckchem.com/products/6-chloro-7-hydroxy-4-methylcoumarin.html

$$$$

csChFnd80/07142514352D

 27 31  0  0  0  0  0  0  0  0999 V2000
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  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
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  6  7  1  0  0  0  0
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  8 15  1  0  0  0  0
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M  END
>  <Mol_ID> (1,056)
3527

>  <Formula> (1,056)
C22H21N3O2

>  <MolWeight> (1,056)
359.42104

>  <Cat> (1,056)
S5764

>  <Name> (1,056)
YM 90709

>  <Synonyms> (1,056)
N/A

>  <Target> (1,056)
IL Receptor,Interleukins

>  <Form> (1,056)
Free Base

>  <CAS> (1,056)
163769-88-8

>  <URL> (1,056)
http://www.selleckchem.com/products/ym-90709.html

$$$$

csChFnd80/07142514352D

 10  9  0  0  0  0  0  0  0  0999 V2000
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  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
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  8  9  2  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,057)
3533

>  <Formula> (1,057)
C6H11NOS2

>  <MolWeight> (1,057)
177.28764

>  <Cat> (1,057)
S5771

>  <Name> (1,057)
Sulforaphane

>  <Synonyms> (1,057)
N/A

>  <Target> (1,057)
HDAC,Heme Oxygenase,NF-¦ÊB,Nrf2,ROS

>  <Form> (1,057)
Free Base

>  <CAS> (1,057)
4478-93-7

>  <URL> (1,057)
http://www.selleckchem.com/products/sulforaphane.html

$$$$

csChFnd80/07142514352D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,058)
3534

>  <Formula> (1,058)
C17H13N3O2

>  <MolWeight> (1,058)
291.30402

>  <Cat> (1,058)
S5772

>  <Name> (1,058)
AS-8351

>  <Synonyms> (1,058)
N/A

>  <Target> (1,058)
Histone Demethylase

>  <Form> (1,058)
Free Base

>  <CAS> (1,058)
796-42-9

>  <URL> (1,058)
http://www.selleckchem.com/products/as-8351.html

$$$$

csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,059)
3536

>  <Formula> (1,059)
C17H10F9NO2

>  <MolWeight> (1,059)
431.2524288

>  <Cat> (1,059)
S5775

>  <Name> (1,059)
SR1078

>  <Synonyms> (1,059)
N/A

>  <Target> (1,059)
ROR

>  <Form> (1,059)
Free Base

>  <CAS> (1,059)
1246525-60-9

>  <URL> (1,059)
http://www.selleckchem.com/products/sr1078.html

$$$$

csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,060)
3546

>  <Formula> (1,060)
C16H17BrN2S

>  <MolWeight> (1,060)
349.28858

>  <Cat> (1,060)
S5791

>  <Name> (1,060)
Cyclic Pifithrin-¦Á hydrobromide

>  <Synonyms> (1,060)
N/A

>  <Target> (1,060)
p53

>  <Form> (1,060)
hydrobromide

>  <CAS> (1,060)
511296-88-1

>  <URL> (1,060)
http://www.selleckchem.com/products/cyclic-pifithrin-hydrobromide.html

$$$$

csChFnd80/07142514352D

 28 31  0  0  0  0  0  0  0  0999 V2000
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 24 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,061)
3547

>  <Formula> (1,061)
C22H21ClN2O3

>  <MolWeight> (1,061)
396.86674

>  <Cat> (1,061)
S5792

>  <Name> (1,061)
CID 2011756

>  <Synonyms> (1,061)
N/A

>  <Target> (1,061)
PKD

>  <Form> (1,061)
Free Base

>  <CAS> (1,061)
638156-11-3

>  <URL> (1,061)
http://www.selleckchem.com/products/cid-2011756.html

$$$$

csChFnd80/07142514352D

 28 31  0  0  0  0  0  0  0  0999 V2000
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 15  1  2  0  0  0  0
  5  2  2  0  0  0  0
 19  2  1  0  0  0  0
  3  9  2  0  0  0  0
  4  3  1  0  0  0  0
  6  3  1  0  0  0  0
 14  4  1  0  0  0  0
 10  5  1  0  0  0  0
 13  5  1  0  0  0  0
  6 11  2  0  0  0  0
  8  6  1  0  0  0  0
 12  7  1  0  0  0  0
 21  8  1  0  0  0  0
 22  8  1  0  0  0  0
 14  8  1  0  0  0  0
  9 12  1  0  0  0  0
 18 10  1  0  0  0  0
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 17 12  2  0  0  0  0
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 24 16  1  0  0  0  0
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M  END
>  <Mol_ID> (1,062)
3548

>  <Formula> (1,062)
C22H23N5O

>  <MolWeight> (1,062)
373.45092

>  <Cat> (1,062)
S5793

>  <Name> (1,062)
Motesanib (AMG-706)

>  <Synonyms> (1,062)
N/A

>  <Target> (1,062)
VEGFR

>  <Form> (1,062)
Free Base

>  <CAS> (1,062)
453562-69-1

>  <URL> (1,062)
http://www.selleckchem.com/products/motesanib-amg-706.html

$$$$

csChFnd80/07142514352D

 37 40  0  0  0  0  0  0  0  0999 V2000
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    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  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
 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
 17 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
 18 22  1  6  0  0  0
 17 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
  8 28  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  1  0  0  0
 21 30  2  0  0  0  0
 12 31  1  6  0  0  0
  6 32  1  6  0  0  0
 10 33  1  1  0  0  0
  2 21  1  0  0  0  0
 13 34  1  1  0  0  0
 27 35  1  6  0  0  0
 14 36  1  6  0  0  0
 17 37  1  6  0  0  0
M  END
>  <Mol_ID> (1,063)
3549

>  <Formula> (1,063)
C26H43NO5

>  <MolWeight> (1,063)
449.62332

>  <Cat> (1,063)
S5794

>  <Name> (1,063)
Glycochenodeoxycholic acid

>  <Synonyms> (1,063)
Glycochenodeoxycholate, Chenodeoxycholylglycine, Glycine chenodeoxycholate

>  <Target> (1,063)
Others

>  <Form> (1,063)
Free Base

>  <CAS> (1,063)
640-79-9

>  <URL> (1,063)
http://www.selleckchem.com/products/glycochenodeoxycholic-acid.html

$$$$

csChFnd80/07142514352D

 21 23  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
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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
  7 10  1  0  0  0  0
  3 11  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
 13 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 17 21  2  0  0  0  0
 16 18  2  0  0  0  0
 12 19  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,064)
3551

>  <Formula> (1,064)
C15H11Cl2NO3

>  <MolWeight> (1,064)
324.15874

>  <Cat> (1,064)
S5800

>  <Name> (1,064)
Alda 1

>  <Synonyms> (1,064)
N/A

>  <Target> (1,064)
Dehydrogenase

>  <Form> (1,064)
Free Base

>  <CAS> (1,064)
349438-38-6

>  <URL> (1,064)
http://www.selleckchem.com/products/alda-1.html

$$$$

csChFnd80/07142514352D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.4321    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    4.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    3.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6555    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0730    4.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467    6.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2745    2.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 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
M  END
>  <Mol_ID> (1,065)
3553

>  <Formula> (1,065)
C14H9NO4

>  <MolWeight> (1,065)
255.22556

>  <Cat> (1,065)
S5803

>  <Name> (1,065)
Alrestatin

>  <Synonyms> (1,065)
N/A

>  <Target> (1,065)
Aldose Reductase

>  <Form> (1,065)
Free Base

>  <CAS> (1,065)
51411-04-2

>  <URL> (1,065)
http://www.selleckchem.com/products/alrestatin.html

$$$$

csChFnd80/07142514352D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.6372    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    3.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,066)
3554

>  <Formula> (1,066)
C5H10N2O2S

>  <MolWeight> (1,066)
162.2101

>  <Cat> (1,066)
S5804

>  <Name> (1,066)
N-Acetylcysteine amide

>  <Synonyms> (1,066)
N/A

>  <Target> (1,066)
HIF,Immunology & Inflammation related,NF-¦ÊB,ROS

>  <Form> (1,066)
Free Base

>  <CAS> (1,066)
38520-57-9

>  <URL> (1,066)
http://www.selleckchem.com/products/n-acetylcysteine-amide.html

$$$$

csChFnd80/07142514352D

 25 27  0  0  0  0  0  0  0  0999 V2000
   13.3472    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3472    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1113    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5626    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1113    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5626    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8828    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7919    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8821    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7912    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6704    2.8044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0036    0.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4590    2.1050    0.0000 C   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  0  0  0  0
  3  7  2  0  0  0  0
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  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 10  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
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 15 16  1  0  0  0  0
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 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,067)
3556

>  <Formula> (1,067)
C20H26N2O3

>  <MolWeight> (1,067)
342.43204

>  <Cat> (1,067)
S5806

>  <Name> (1,067)
Cilostamide

>  <Synonyms> (1,067)
OPC 3689

>  <Target> (1,067)
PDE

>  <Form> (1,067)
Free Base

>  <CAS> (1,067)
68550-75-4

>  <URL> (1,067)
http://www.selleckchem.com/products/cilostamide.html

$$$$

csChFnd80/07142514352D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0262    2.8354    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7350    4.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3174    1.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8553    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380   11.2706    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8189    3.5442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278    9.8706    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2335    2.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014    2.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941    3.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4510    2.8176    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  2  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 27  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
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 15 22  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 23  1  0  0  0  0
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 21 22  1  0  0  0  0
 26 24  1  0  0  0  0
 25 23  2  0  0  0  0
  5  7  1  0  0  0  0
 19 20  1  0  0  0  0
 13 10  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,068)
3557

>  <Formula> (1,068)
C20H18N2O4S

>  <MolWeight> (1,068)
382.43292

>  <Cat> (1,068)
S5807

>  <Name> (1,068)
HMN-176

>  <Synonyms> (1,068)
N/A

>  <Target> (1,068)
PLK

>  <Form> (1,068)
Free Base

>  <CAS> (1,068)
173529-10-7

>  <URL> (1,068)
http://www.selleckchem.com/products/hmn-176.html

$$$$

csChFnd80/07142514352D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.8976    2.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6489    0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7466    2.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9467    1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1711    2.6313    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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  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  9 10  1  0  0  0  0
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  1  9  1  0  0  0  0
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 12 13  1  0  0  0  0
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  5 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,069)
3559

>  <Formula> (1,069)
C11H15BrN2O

>  <MolWeight> (1,069)
271.1536

>  <Cat> (1,069)
S5810

>  <Name> (1,069)
UF010

>  <Synonyms> (1,069)
N/A

>  <Target> (1,069)
HDAC

>  <Form> (1,069)
Free Base

>  <CAS> (1,069)
537672-41-6

>  <URL> (1,069)
http://www.selleckchem.com/products/uf010.html

$$$$

csChFnd80/07142514352D

 10  8  0  0  0  0  0  0  0  0999 V2000
    1.2110    1.8955    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  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  2  0  0  0  0
  1  9  3  0  0  0  0
M  END
>  <Mol_ID> (1,070)
3560

>  <Formula> (1,070)
C5H10ClN3S

>  <MolWeight> (1,070)
179.671

>  <Cat> (1,070)
S5811

>  <Name> (1,070)
Kevetrin hydrochloride

>  <Synonyms> (1,070)
Thioureidobutyronitrile HCl

>  <Target> (1,070)
p53

>  <Form> (1,070)
hydrochloride

>  <CAS> (1,070)
66592-89-0

>  <URL> (1,070)
http://www.selleckchem.com/products/kevetrin-hydrochloride.html

$$$$

csChFnd80/07142514352D

 19 19  0  0  0  0  0  0  0  0999 V2000
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159138-80-4

>  <URL> (1,071)
http://www.selleckchem.com/products/cariporide.html

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1014691-61-2

>  <URL> (1,073)
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870281-34-8

>  <URL> (1,074)
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S5819

>  <Name> (1,075)
MRE-269 (ACT-333679)

>  <Synonyms> (1,075)
N/A

>  <Target> (1,075)
Prostaglandin Receptor

>  <Form> (1,075)
Free Base

>  <CAS> (1,075)
475085-57-5

>  <URL> (1,075)
http://www.selleckchem.com/products/mre-269-act-333679.html

$$$$

csChFnd80/07142514352D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4255    7.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    8.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    6.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    6.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    9.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    9.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    4.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8519    7.0061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    6.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    8.3640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355   10.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    4.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    9.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726    8.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4850    9.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605    0.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6975    8.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    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
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  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
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,076)
3569

>  <Formula> (1,076)
C19H20O4

>  <MolWeight> (1,076)
312.3597

>  <Cat> (1,076)
S5822

>  <Name> (1,076)
Butyl benzyl phthalate

>  <Synonyms> (1,076)
BBP; 1,2-benzenedicarboxylic acid; butyl phenylmethyl ester

>  <Target> (1,076)
Others

>  <Form> (1,076)
Free Base

>  <CAS> (1,076)
85-68-7

>  <URL> (1,076)
http://www.selleckchem.com/products/butyl-benzyl-phthalate.html

$$$$

csChFnd80/07142514352D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.5642    1.7893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4869    0.9751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359    3.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    1.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3265    1.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490    3.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8889    2.3570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2007    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3391    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
  3  6  1  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
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,077)
3570

>  <Formula> (1,077)
C5H7NO3

>  <MolWeight> (1,077)
129.11398

>  <Cat> (1,077)
S5823

>  <Name> (1,077)
L-Pyroglutamic acid

>  <Synonyms> (1,077)
L-pyroglutamate, 5-Oxoproline, pidolic acid

>  <Target> (1,077)
Others

>  <Form> (1,077)
Free Base

>  <CAS> (1,077)
98-79-3

>  <URL> (1,077)
http://www.selleckchem.com/products/l-pyroglutamic-acid.html

$$$$

csChFnd80/07142514352D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4202    2.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    0.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726    2.0974    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
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,078)
3571

>  <Formula> (1,078)
C9H10O

>  <MolWeight> (1,078)
134.1751

>  <Cat> (1,078)
S5824

>  <Name> (1,078)
Cinnamyl alcohol

>  <Synonyms> (1,078)
N/A

>  <Target> (1,078)
PPAR

>  <Form> (1,078)
Free Base

>  <CAS> (1,078)
104-54-1

>  <URL> (1,078)
http://www.selleckchem.com/products/cinnamyl-alcohol.html

$$$$

csChFnd80/07142514352D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.2124    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
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    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
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    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
    4.2000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 O   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
    9.1000    4.8497    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
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 10  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
M  END
>  <Mol_ID> (1,079)
3572

>  <Formula> (1,079)
C12H14O4

>  <MolWeight> (1,079)
222.23716

>  <Cat> (1,079)
S5826

>  <Name> (1,079)
Monobutyl phthalate

>  <Synonyms> (1,079)
N/A

>  <Target> (1,079)
Others

>  <Form> (1,079)
Free Base

>  <CAS> (1,079)
131-70-4

>  <URL> (1,079)
http://www.selleckchem.com/products/monobutyl-phthalate.html

$$$$

csChFnd80/07142514352D

  9  8  0  0  0  0  0  0  0  0999 V2000
    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
    1.2124    0.7000    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
    3.6373    2.1000    0.0000 O   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
    1.2124    2.1000    0.0000 O   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
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,080)
3574

>  <Formula> (1,080)
C6H10O3

>  <MolWeight> (1,080)
130.1418

>  <Cat> (1,080)
S6024

>  <Name> (1,080)
Ethyl acetoacetate

>  <Synonyms> (1,080)
N/A

>  <Target> (1,080)
Others

>  <Form> (1,080)
Free Base

>  <CAS> (1,080)
141-97-9

>  <URL> (1,080)
https://www.selleckchem.com/products/ethyl-acetoacetate.html

$$$$

csChFnd80/07142514352D

 21 20  0  0  0  0  0  0  0  0999 V2000
   16.9741    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    1.4000    0.0000 O   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    1.4000    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
   12.1244    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
    9.6995    1.4000    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
    7.2746    1.4000    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    1.4000    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    1.4000    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
   15.7617    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
  3  5  1  0  0  0  0
  5  6  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
 19 20  1  0  0  0  0
  7 21  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,081)
3575

>  <Formula> (1,081)
C17H34O4

>  <MolWeight> (1,081)
302.44946

>  <Cat> (1,081)
S5829

>  <Name> (1,081)
Monomyristin

>  <Synonyms> (1,081)
Glyceryl myristate; 2,3-Dihydroxypropyl tetradecanoate

>  <Target> (1,081)
Fungal

>  <Form> (1,081)
Free Base

>  <CAS> (1,081)
589-68-4

>  <URL> (1,081)
http://www.selleckchem.com/products/monomyristin.html

$$$$

csChFnd80/07142514352D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  2  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
    4.8497    1.4000    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
    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
    4.8497    0.0000    0.0000 O   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
    7.2746    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  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,082)
3576

>  <Formula> (1,082)
C5H10O5

>  <MolWeight> (1,082)
150.1299

>  <Cat> (1,082)
S5830

>  <Name> (1,082)
L-Xylose

>  <Synonyms> (1,082)
N/A

>  <Target> (1,082)
Others

>  <Form> (1,082)
Free Base

>  <CAS> (1,082)
609-06-3

>  <URL> (1,082)
http://www.selleckchem.com/products/l-xylose.html

$$$$

csChFnd80/07142514352D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.1712    2.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3836    1.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782    3.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8864    1.6063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5800    2.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8002    1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8002    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  2  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
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,083)
3577

>  <Formula> (1,083)
C7H8O3

>  <MolWeight> (1,083)
140.13662

>  <Cat> (1,083)
S5831

>  <Name> (1,083)
Furfuryl acetate

>  <Synonyms> (1,083)
Furan-2-ylmethyl acetate, 2-Furanmethanol acetate, 2-Acetoxymethylfuran

>  <Target> (1,083)
Others

>  <Form> (1,083)
Free Base

>  <CAS> (1,083)
623-17-6

>  <URL> (1,083)
http://www.selleckchem.com/products/furfuryl-acetate.html

$$$$

csChFnd80/07142514352D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.1595    1.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520    1.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3321    2.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3321    0.0740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2551    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2551    2.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5114    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  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <Mol_ID> (1,084)
3578

>  <Formula> (1,084)
C5H5NO2

>  <MolWeight> (1,084)
111.0987

>  <Cat> (1,084)
S5832

>  <Name> (1,084)
Pyrrole-2-carboxylic acid

>  <Synonyms> (1,084)
2-Pyrrolecarboxylic acid

>  <Target> (1,084)
Others

>  <Form> (1,084)
Free Base

>  <CAS> (1,084)
634-97-9

>  <URL> (1,084)
http://www.selleckchem.com/products/pyrrole-2-carboxylic-acid.html

$$$$

csChFnd80/07142514352D

 10 11  0  0  0  0  0  0  0  0999 V2000
    1.3028    2.6768    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983    3.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813    3.9895    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3028    5.4407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1668    3.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106    2.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208    1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389    6.8156    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
  1  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,085)
3579

>  <Formula> (1,085)
C8H13NO

>  <MolWeight> (1,085)
139.19492

>  <Cat> (1,085)
S5687

>  <Name> (1,085)
Tropinone

>  <Synonyms> (1,085)
3-Tropinone

>  <Target> (1,085)
Others

>  <Form> (1,085)
free base

>  <CAS> (1,085)
532-24-1

>  <URL> (1,085)
https://www.selleckchem.com/products/tropinone.html

$$$$

csChFnd80/07142514352D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.0163    2.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1108    0.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755    3.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2287    3.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4133    0.4336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5248    2.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001    0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4260    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
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,086)
3580

>  <Formula> (1,086)
C7H6O2

>  <MolWeight> (1,086)
122.12134

>  <Cat> (1,086)
S5688

>  <Name> (1,086)
Tropolone (NSC 89303)

>  <Synonyms> (1,086)
2-Hydroxytropone, Purpurocatechol

>  <Target> (1,086)
Others

>  <Form> (1,086)
free base

>  <CAS> (1,086)
533-75-5

>  <URL> (1,086)
https://www.selleckchem.com/products/tropolone.html

$$$$

csChFnd80/07142514352D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2196    4.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    5.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077    2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325    6.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076    6.2917    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
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,087)
3583

>  <Formula> (1,087)
C7H6O2

>  <MolWeight> (1,087)
122.12134

>  <Cat> (1,087)
S6008

>  <Name> (1,087)
p-Hydroxybenzaldehyde

>  <Synonyms> (1,087)
4-Hydroxybenzaldehyde, 4-Formylphenol, p-Formylphenol

>  <Target> (1,087)
GABA Receptor

>  <Form> (1,087)
free base

>  <CAS> (1,087)
123-08-0

>  <URL> (1,087)
http://www.selleck.cn/products/p-hydroxybenzaldehyde.html

$$$$

csChFnd80/07142514352D

 10  9  0  0  0  0  0  0  0  0999 V2000
    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
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0998    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
  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  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,088)
3584

>  <Formula> (1,088)
C8H14O2

>  <MolWeight> (1,088)
142.19556

>  <Cat> (1,088)
S6162

>  <Name> (1,088)
2-Octenoic acid

>  <Synonyms> (1,088)
2-Octenoate

>  <Target> (1,088)
Others

>  <Form> (1,088)
free base

>  <CAS> (1,088)
1871-67-6

>  <URL> (1,088)
http://www.selleck.cn/products/2-octenoic-acid.html

$$$$

csChFnd80/07142514352D

 16 15  0  0  0  0  0  0  0  0999 V2000
   14.5492    2.1000    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
   15.7617    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    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
   10.9119    1.4000    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    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
    6.0622    1.4000    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
    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 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
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  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  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  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
M  END
>  <Mol_ID> (1,089)
3585

>  <Formula> (1,089)
C12H20O4

>  <MolWeight> (1,089)
228.2848

>  <Cat> (1,089)
S6163

>  <Name> (1,089)
Traumatic acid

>  <Synonyms> (1,089)
Trans-2-dodecenedioic acid

>  <Target> (1,089)
Others

>  <Form> (1,089)
free base

>  <CAS> (1,089)
6402-36-4

>  <URL> (1,089)
http://www.selleck.cn/products/traumatic-acid.html

$$$$

csChFnd80/07142514352D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  1  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
    7.2746    0.0000    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
    3.6373    0.7000    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
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   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
    0.0000    0.0000    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
    9.6995    0.0000    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
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  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
M  END
>  <Mol_ID> (1,090)
3586

>  <Formula> (1,090)
C10H18O

>  <MolWeight> (1,090)
154.24932

>  <Cat> (1,090)
S6164

>  <Name> (1,090)
(-)-Citronellal

>  <Synonyms> (1,090)
N/A

>  <Target> (1,090)
Others

>  <Form> (1,090)
free base

>  <CAS> (1,090)
5949-05-3

>  <URL> (1,090)
http://www.selleck.cn/products/citronellal.html

$$$$

csChFnd80/07142514352D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  3  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    2.1000    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
    1.2124    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
    0.0000    2.1000    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
  3  7  2  0  0  0  0
  5  8  2  0  0  0  0
M  END
>  <Mol_ID> (1,091)
3588

>  <Formula> (1,091)
C6H10O2

>  <MolWeight> (1,091)
114.1424

>  <Cat> (1,091)
S6167

>  <Name> (1,091)
2-Methyl-4-pentenoic Acid

>  <Synonyms> (1,091)
N/A

>  <Target> (1,091)
Others

>  <Form> (1,091)
free base

>  <CAS> (1,091)
1575-74-2

>  <URL> (1,091)
http://www.selleck.cn/products/2-methyl-4-pentenoic-acid.html

$$$$

csChFnd80/07142514352D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    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
    8.4871    2.1000    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
    4.8497    1.4000    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    1.4000    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 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  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
  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
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,092)
3589

>  <Formula> (1,092)
C6H6O4

>  <MolWeight> (1,092)
142.10944

>  <Cat> (1,092)
S6168

>  <Name> (1,092)
trans-trans-Muconic acid

>  <Synonyms> (1,092)
N/A

>  <Target> (1,092)
Others

>  <Form> (1,092)
free base

>  <CAS> (1,092)
3588-17-8

>  <URL> (1,092)
http://www.selleck.cn/products/trans-trans-muconic-acid.html

$$$$

csChFnd80/07142514352D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  3  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
    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 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
    1.2124    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
    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  0  0  0  0  0  0  0  0  0  0  0
    8.4871    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
  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
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,093)
3590

>  <Formula> (1,093)
C7H12O4

>  <MolWeight> (1,093)
160.16778

>  <Cat> (1,093)
S6169

>  <Name> (1,093)
3-Methyladipic acid

>  <Synonyms> (1,093)
3-Methyladipate, ¦Â-Methyladipic acid, ¦Â-Methyladipate

>  <Target> (1,093)
Others

>  <Form> (1,093)
free base

>  <CAS> (1,093)
3058-01-3

>  <URL> (1,093)
http://www.selleck.cn/products/3-methyladipic-acid.html

$$$$

csChFnd80/07142514352D

 25 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.6314    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8726    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    5.1100    6.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433    6.5981    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
  8 10  1  0  0  0  0
  8 11  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 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
M  END
>  <Mol_ID> (1,094)
3591

>  <Formula> (1,094)
C21H42ClNO2

>  <MolWeight> (1,094)
376.01668

>  <Cat> (1,094)
S6170

>  <Name> (1,094)
Benzyldodecyldimethylammonium Chloride Dihydrate

>  <Synonyms> (1,094)
N/A

>  <Target> (1,094)
Others

>  <Form> (1,094)
Dihydrate

>  <CAS> (1,094)
147228-80-6

>  <URL> (1,094)
http://www.selleck.cn/products/benzyldodecyldimethylammonium-chloride-dihydrate.html

$$$$

csChFnd80/07142514352D

 10  9  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
    2.4249    1.4000    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
    1.2124    3.5000    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
    6.0622    2.1000    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
    8.4870    2.1000    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
  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  2  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
M  END
>  <Mol_ID> (1,095)
3592

>  <Formula> (1,095)
C6H8O4

>  <MolWeight> (1,095)
144.12532

>  <Cat> (1,095)
S6171

>  <Name> (1,095)
trans-¦Â-Hydromuconic acid

>  <Synonyms> (1,095)
trans-2-Butene-1,4-dicarboxylic Acid, 3-hexenediodicacid, ¦Â-Hydromuconic acid

>  <Target> (1,095)
Others

>  <Form> (1,095)
free base

>  <CAS> (1,095)
4436-74-2

>  <URL> (1,095)
http://www.selleck.cn/products/trans-hydromuconic-acid.html

$$$$

csChFnd80/07142514352D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2790    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790    1.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1116    3.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887    4.6870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8757    1.7903    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  1  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
  6 10  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,096)
3595

>  <Formula> (1,096)
C6H10N2O2

>  <MolWeight> (1,096)
142.1558

>  <Cat> (1,096)
S6175

>  <Name> (1,096)
1,5,5-Trimethylhydantoin

>  <Synonyms> (1,096)
N/A

>  <Target> (1,096)
Others

>  <Form> (1,096)
free base

>  <CAS> (1,096)
6851-81-6

>  <URL> (1,096)
http://www.selleck.cn/products/1-5-5-trimethylhydantoin.html

$$$$

csChFnd80/07142514352D

 12 12  0  0  0  0  0  0  0  0999 V2000
    8.2779    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.6834    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.6834    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  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
  6 10  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,097)
3596

>  <Formula> (1,097)
C8H15NOS2

>  <MolWeight> (1,097)
205.3408

>  <Cat> (1,097)
S6178

>  <Name> (1,097)
DL-6,8-Thioctamide

>  <Synonyms> (1,097)
alpha-Lipoic amide

>  <Target> (1,097)
Others

>  <Form> (1,097)
free base

>  <CAS> (1,097)
940-69-2

>  <URL> (1,097)
http://www.selleck.cn/products/dl-6-8-thioctamide.html

$$$$

csChFnd80/07142514352D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  1  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
    3.6373    3.5000    0.0000 O   0  0  0  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
    4.8497    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
    2.4249    0.0000    0.0000 O   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 O   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
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    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  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,098)
3597

>  <Formula> (1,098)
C6H12O6

>  <MolWeight> (1,098)
180.15588

>  <Cat> (1,098)
S6180

>  <Name> (1,098)
L-Gulose

>  <Synonyms> (1,098)
N/A

>  <Target> (1,098)
Others

>  <Form> (1,098)
free base

>  <CAS> (1,098)
6027-89-0

>  <URL> (1,098)
http://www.selleck.cn/products/l-gulose.html

$$$$

csChFnd80/07142514352D

 11 10  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 N   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
    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
    7.2746    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
    8.4870    1.4000    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
    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  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
  5  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
  7 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,099)
3598

>  <Formula> (1,099)
C7H13NO3

>  <MolWeight> (1,099)
159.18302

>  <Cat> (1,099)
S6181

>  <Name> (1,099)
N-Isovaleroylglycine

>  <Synonyms> (1,099)
N/A

>  <Target> (1,099)
Others

>  <Form> (1,099)
free base

>  <CAS> (1,099)
16284-60-9

>  <URL> (1,099)
http://www.selleck.cn/products/n-Isovaleroylglycine.html

$$$$

csChFnd80/07142514352D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.8069    2.4425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2768    1.1429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9394    3.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069    3.6549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6694    1.1429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4683    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0697    2.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    3.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022    4.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5013    0.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3997    2.8816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490    1.8527    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
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  1  0  0  0
  5  7  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  1 13  1  6  0  0  0
M  END
>  <Mol_ID> (1,100)
3599

>  <Formula> (1,100)
C6H10O6

>  <MolWeight> (1,100)
178.14

>  <Cat> (1,100)
S6182

>  <Name> (1,100)
L-Gulono-1,4-lactone

>  <Synonyms> (1,100)
L-Gulonolactone, L-Gulono-gamma-lactone, reduced ascorbic acid

>  <Target> (1,100)
Others

>  <Form> (1,100)
free base

>  <CAS> (1,100)
1128-23-0

>  <URL> (1,100)
http://www.selleck.cn/products/l-gulono-1-4-lactone.html

$$$$

csChFnd80/07142514352D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3124    1.9124    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
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    3.3124    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  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  2  0  0  0  0
  3  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,101)
3600

>  <Formula> (1,101)
C5H10O3

>  <MolWeight> (1,101)
118.1311

>  <Cat> (1,101)
S6183

>  <Name> (1,101)
2-Hydroxy-2-methylbutanoic acid

>  <Synonyms> (1,101)
N/A

>  <Target> (1,101)
Others

>  <Form> (1,101)
free base

>  <CAS> (1,101)
3739-30-8

>  <URL> (1,101)
http://www.selleck.cn/products/2-hydroxy-2-methylbutanoic-acid.html

$$$$

csChFnd80/07142514352D

  8  8  0  0  0  0  0  0  0  0999 V2000
    3.5964    2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752    1.1284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4635    3.2809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9292    2.9005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7721    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3351    2.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8778    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  1  0  0  0  0
  3  7  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <Mol_ID> (1,102)
3601

>  <Formula> (1,102)
C4H6N2O2

>  <MolWeight> (1,102)
114.10264

>  <Cat> (1,102)
S6184

>  <Name> (1,102)
N-Methylhydantoin

>  <Synonyms> (1,102)
1-Methylhydantoin, Dioxy-creatinine

>  <Target> (1,102)
Others

>  <Form> (1,102)
free base

>  <CAS> (1,102)
616-04-6

>  <URL> (1,102)
http://www.selleck.cn/products/n-methylhydantoin.html

$$$$

csChFnd80/07142514352D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2744    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    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
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.0998    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
  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
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,103)
3603

>  <Formula> (1,103)
C7H16N2O

>  <MolWeight> (1,103)
144.21474

>  <Cat> (1,103)
S6187

>  <Name> (1,103)
N-(5-Aminopentyl)acetamide

>  <Synonyms> (1,103)
Monoacetylcadaverine, N-Acetylcadaverine

>  <Target> (1,103)
Others

>  <Form> (1,103)
free base

>  <CAS> (1,103)
32343-73-0

>  <URL> (1,103)
http://www.selleck.cn/products/n-aminopentyl-acetamide.html

$$$$

csChFnd80/07142514352D

 26 27  0  0  0  0  0  0  0  0999 V2000
   13.2506    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4630    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2506    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0382    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6755    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0382    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8257    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8879    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6755    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8257    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1003    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8879    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6133    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1003    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4009    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1884    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9760    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1884    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9760    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5511    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2511    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4062    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
  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 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  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
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,104)
3605

>  <Formula> (1,104)
C18H14N3NaO3S

>  <MolWeight> (1,104)
375.37683

>  <Cat> (1,104)
S6189

>  <Name> (1,104)
Acid Yellow 36

>  <Synonyms> (1,104)
Metanil Yellow

>  <Target> (1,104)
Others

>  <Form> (1,104)
free base

>  <CAS> (1,104)
587-98-4

>  <URL> (1,104)
http://www.selleck.cn/products/acid-yellow-36.html

$$$$

csChFnd80/07142514352D

  8  6  0  0  0  0  0  0  0  0999 V2000
    6.1883    1.9270    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    2.4249    0.0000 O   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 C   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
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  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
M  END
>  <Mol_ID> (1,105)
3606

>  <Formula> (1,105)
C2H5NaO4S

>  <MolWeight> (1,105)
148.11347

>  <Cat> (1,105)
S6190

>  <Name> (1,105)
Isethionic acid sodium salt

>  <Synonyms> (1,105)
N/A

>  <Target> (1,105)
Others

>  <Form> (1,105)
free base

>  <CAS> (1,105)
1562-00-1

>  <URL> (1,105)
http://www.selleck.cn/products/Isethionic-acid-sodium-salt.html

$$$$

csChFnd80/07142514352D

 19 21  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
    6.0622    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
    7.2746    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
    6.0622    4.2000    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    2.1000    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
    3.6373    2.8000    0.0000 N   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    4.9000    0.0000 O   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
    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
    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
    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
  3  8  1  0  0  0  0
  4  9  2  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 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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> (1,106)
3607

>  <Formula> (1,106)
C16H12N2O

>  <MolWeight> (1,106)
248.27928

>  <Cat> (1,106)
S6191

>  <Name> (1,106)
Sudan I

>  <Synonyms> (1,106)
C.I. Solvent Yellow 14

>  <Target> (1,106)
Dyes

>  <Form> (1,106)
free base

>  <CAS> (1,106)
842-07-9

>  <URL> (1,106)
http://www.selleck.cn/products/sudan-i.html

$$$$

csChFnd80/07142514352D

  5  4  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
    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 S   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
    4.8497    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  2  0  0  0  0
  3  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,107)
3610

>  <Formula> (1,107)
C4H8S

>  <MolWeight> (1,107)
88.17132

>  <Cat> (1,107)
S6204

>  <Name> (1,107)
Allyl Methyl Sulfide

>  <Synonyms> (1,107)
3-Methylthio-1-propene

>  <Target> (1,107)
Others

>  <Form> (1,107)
free base

>  <CAS> (1,107)
10152-76-8

>  <URL> (1,107)
http://www.selleck.cn/products/allyl-methyl-sulfide.html

$$$$

csChFnd80/07142514352D

 12 11  0  0  0  0  0  0  0  0999 V2000
    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 N   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
    3.6373    4.2000    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    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   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    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    4.2000    0.0000 S   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  1  1  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
  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
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,108)
3611

>  <Formula> (1,108)
C7H13NO3S

>  <MolWeight> (1,108)
191.24802

>  <Cat> (1,108)
S6205

>  <Name> (1,108)
N-Acetyl-L-methionine

>  <Synonyms> (1,108)
Ac-Met-OH

>  <Target> (1,108)
Others

>  <Form> (1,108)
free base

>  <CAS> (1,108)
65-82-7

>  <URL> (1,108)
http://www.selleck.cn/products/n-acetyl-l-methionine.html

$$$$

csChFnd80/07142514352D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0312    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0312    2.0733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    2.0733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6745    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    0.6988    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
  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
  5  7  1  0  0  0  0
  5  8  2  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
M  END
>  <Mol_ID> (1,109)
3613

>  <Formula> (1,109)
C7H12O4

>  <MolWeight> (1,109)
160.16778

>  <Cat> (1,109)
S6208

>  <Name> (1,109)
Diethyl malonate

>  <Synonyms> (1,109)
N/A

>  <Target> (1,109)
Others

>  <Form> (1,109)
free base

>  <CAS> (1,109)
105-53-3

>  <URL> (1,109)
http://www.selleck.cn/products/diethyl-malonate.html

$$$$

csChFnd80/07142514352D

 12 11  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
    6.0622    1.4000    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
    4.8497    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
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    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
    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 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  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
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,110)
3614

>  <Formula> (1,110)
C8H14O4

>  <MolWeight> (1,110)
174.19436

>  <Cat> (1,110)
S6209

>  <Name> (1,110)
Diethyl succinate

>  <Synonyms> (1,110)
Butanedioic acid diethyl ester

>  <Target> (1,110)
Others

>  <Form> (1,110)
free base

>  <CAS> (1,110)
123-25-1

>  <URL> (1,110)
http://www.selleck.cn/products/dethyl-succinate.html

$$$$

csChFnd80/07142514352D

  6  6  0  0  0  0  0  0  0  0999 V2000
    1.1295    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563    2.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1295    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4387    3.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152    3.5459    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
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,111)
3617

>  <Formula> (1,111)
C5H11N

>  <MolWeight> (1,111)
85.14754

>  <Cat> (1,111)
S6216

>  <Name> (1,111)
1-Methylpyrrolidine

>  <Synonyms> (1,111)
N/A

>  <Target> (1,111)
Others

>  <Form> (1,111)
free base

>  <CAS> (1,111)
120-94-5

>  <URL> (1,111)
http://www.selleck.cn/products/1-methylpyrrolidine.html

$$$$

csChFnd80/07142514352D

  8  6  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0177    0.0000    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  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,112)
3620

>  <Formula> (1,112)
C4H10ClNO2

>  <MolWeight> (1,112)
139.5807

>  <Cat> (1,112)
S6219

>  <Name> (1,112)
¦Â-Alanine methyl ester hydrochloride

>  <Synonyms> (1,112)
N/A

>  <Target> (1,112)
Others

>  <Form> (1,112)
hydrochloride

>  <CAS> (1,112)
3196-73-4

>  <URL> (1,112)
http://www.selleck.cn/products/alanine-methyl-ester-hydrochloride.html

$$$$

csChFnd80/07142514352D

 12 11  0  0  0  0  0  0  0  0999 V2000
    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
    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  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
    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
    8.4870    1.4000    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    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    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
  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
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,113)
3621

>  <Formula> (1,113)
C8H14O4

>  <MolWeight> (1,113)
174.19436

>  <Cat> (1,113)
S6220

>  <Name> (1,113)
Octanedioic acid

>  <Synonyms> (1,113)
Suberic acid

>  <Target> (1,113)
Others

>  <Form> (1,113)
free base

>  <CAS> (1,113)
505-48-6

>  <URL> (1,113)
http://www.selleck.cn/products/octanedioic-acid.html

$$$$

csChFnd80/07142514352D

 12 11  0  0  0  0  0  0  0  0999 V2000
    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
    4.8497    0.0000    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
    3.6373    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
    2.4249    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
    1.2124    0.7000    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    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
  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  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,114)
3624

>  <Formula> (1,114)
C11H22O

>  <MolWeight> (1,114)
170.29178

>  <Cat> (1,114)
S6225

>  <Name> (1,114)
10-Undecen-1-ol

>  <Synonyms> (1,114)
N/A

>  <Target> (1,114)
Others

>  <Form> (1,114)
free base

>  <CAS> (1,114)
112-43-6

>  <URL> (1,114)
http://www.selleck.cn/products/10-undecen-1-ol.html

$$$$

csChFnd80/07142514352D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4354    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4354    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525    2.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    2.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525    0.2659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5811    1.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9890    1.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6999    0.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6999    2.6070    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  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  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,115)
3625

>  <Formula> (1,115)
C9H7NO2

>  <MolWeight> (1,115)
161.15738

>  <Cat> (1,115)
S6228

>  <Name> (1,115)
Indole-2-carboxylic acid

>  <Synonyms> (1,115)
N/A

>  <Target> (1,115)
Lipoxygenase

>  <Form> (1,115)
free base

>  <CAS> (1,115)
1477-50-5

>  <URL> (1,115)
http://www.selleck.cn/products/indole-2-carboxylic-acid.html

$$$$

csChFnd80/07142514352D

  3  1  0  0  0  0  0  0  0  0999 V2000
    1.4000    1.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9277    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
>  <Mol_ID> (1,116)
3628

>  <Formula> (1,116)
CH6ClN

>  <MolWeight> (1,116)
67.51804

>  <Cat> (1,116)
S6232

>  <Name> (1,116)
Methylamine hydrochloride

>  <Synonyms> (1,116)
N/A

>  <Target> (1,116)
Others

>  <Form> (1,116)
hydrochloride

>  <CAS> (1,116)
593-51-1

>  <URL> (1,116)
http://www.selleck.cn/products/methylamine-hydrochloride.html

$$$$

csChFnd80/07142514352D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4240    2.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    2.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4317    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409    2.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    4.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0494    2.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409    0.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    0.6976    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  2  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,117)
3630

>  <Formula> (1,117)
C9H8O2

>  <MolWeight> (1,117)
148.15862

>  <Cat> (1,117)
S6009

>  <Name> (1,117)
1-Phenyl-1,2-propanedione

>  <Synonyms> (1,117)
Acetyl benzoyl

>  <Target> (1,117)
Others

>  <Form> (1,117)
free base

>  <CAS> (1,117)
579-07-7

>  <URL> (1,117)
http://www.selleck.cn/products/1-phenyl-1-2-propanedione.html

$$$$

csChFnd80/07142514352D

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    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
    2.4249    0.0000    0.0000 N   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
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
M  END
>  <Mol_ID> (1,118)
3632

>  <Formula> (1,118)
C2H5NO

>  <MolWeight> (1,118)
59.0672

>  <Cat> (1,118)
S6011

>  <Name> (1,118)
Acetamide

>  <Synonyms> (1,118)
ethanamide, Acetic acid amide

>  <Target> (1,118)
Others

>  <Form> (1,118)
free base

>  <CAS> (1,118)
60-35-5

>  <URL> (1,118)
http://www.selleck.cn/products/acetamide.html

$$$$

csChFnd80/07142514352D

 14 13  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  3  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
    3.6373    1.4000    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
    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
    2.4249    2.1000    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
    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
    1.2124    1.4000    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
    0.0000    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  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
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 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
M  END
>  <Mol_ID> (1,119)
3633

>  <Formula> (1,119)
C9H14O5

>  <MolWeight> (1,119)
202.20446

>  <Cat> (1,119)
S6012

>  <Name> (1,119)
Methyloxalacetic acid diethyl ester

>  <Synonyms> (1,119)
Diethyl 2-methyl-3-oxosuccinate, Diethyl methyloxobutanedioate, Diethyl oxalpropionate

>  <Target> (1,119)
Others

>  <Form> (1,119)
free base

>  <CAS> (1,119)
759-65-9

>  <URL> (1,119)
http://www.selleck.cn/products/methyloxalacetic-acid-diethyl-ester.html

$$$$

csChFnd80/07142514352D

 27 26  0  0  0  0  0  0  0  0999 V2000
    2.8225    2.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2224    2.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1256    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1194    3.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9255    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7102    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350    3.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1349    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6255    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    0.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3473    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5597    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7722    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9846    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1971    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4095    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6219    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8344    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0468    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2592    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4717    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6841    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8965    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1090    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3214    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201    3.4979    0.0000 Cl  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
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  2  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
 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
M  END
>  <Mol_ID> (1,120)
3635

>  <Formula> (1,120)
C25H46ClN

>  <MolWeight> (1,120)
396.09244

>  <Cat> (1,120)
S6015

>  <Name> (1,120)
Benzylcetyldimethylammonium chloride hydrate

>  <Synonyms> (1,120)
N/A

>  <Target> (1,120)
Others

>  <Form> (1,120)
hydrate

>  <CAS> (1,120)
122-18-9

>  <URL> (1,120)
http://www.selleck.cn/products/benzylcetyldimethylammonium-chloride-hydrate.html

$$$$

csChFnd80/07142514352D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2175    4.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    3.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    5.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    2.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    4.1932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155    6.3017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    1.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    1.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253    0.0000    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
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 10  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,121)
3636

>  <Formula> (1,121)
C7H6O5

>  <MolWeight> (1,121)
170.11954

>  <Cat> (1,121)
S6018

>  <Name> (1,121)
2,3,4-Trihydroxybenzoic acid

>  <Synonyms> (1,121)
N/A

>  <Target> (1,121)
Others

>  <Form> (1,121)
free base

>  <CAS> (1,121)
610-02-6

>  <URL> (1,121)
http://www.selleck.cn/products/2-3-4-trihydroxybenzoic-acid.html

$$$$

csChFnd80/07142514352D

  5  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0097    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    3.4716    0.0000    0.0000 K   0  3  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
M  END
>  <Mol_ID> (1,122)
3637

>  <Formula> (1,122)
C2H3KOS

>  <MolWeight> (1,122)
114.20792

>  <Cat> (1,122)
S6020

>  <Name> (1,122)
Potassium thioacetate

>  <Synonyms> (1,122)
N/A

>  <Target> (1,122)
Others

>  <Form> (1,122)
free base

>  <CAS> (1,122)
10387-40-3

>  <URL> (1,122)
http://www.selleck.cn/products/potassium-thioacetate.html

$$$$

csChFnd80/07142514352D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2097    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027    0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    4.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    6.3201    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
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,123)
3638

>  <Formula> (1,123)
C8H14O2

>  <MolWeight> (1,123)
142.19556

>  <Cat> (1,123)
S6022

>  <Name> (1,123)
Cyclohexaneacetic acid

>  <Synonyms> (1,123)
N/A

>  <Target> (1,123)
Others

>  <Form> (1,123)
free base

>  <CAS> (1,123)
5292-21-7

>  <URL> (1,123)
http://www.selleck.cn/products/cyclohexaneacetic-acid.html

$$$$

csChFnd80/07142514352D

 11 11  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
    3.6373    2.8000    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    2.1000    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
    0.0000    2.1000    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
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    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
  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
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,124)
3639

>  <Formula> (1,124)
C8H8O3

>  <MolWeight> (1,124)
152.14732

>  <Cat> (1,124)
S6025

>  <Name> (1,124)
3-Methoxybenzoic acid

>  <Synonyms> (1,124)
m-Anisic acid, 3-Methoxybenzoate, 3-Anisic acid, m-Methylsalicylic acid

>  <Target> (1,124)
Others

>  <Form> (1,124)
free base

>  <CAS> (1,124)
586-38-9

>  <URL> (1,124)
http://www.selleck.cn/products/3-methoxybenzoic-acid.html

$$$$

csChFnd80/07142514352D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.5360    2.1701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5351    0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711    2.9896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889    1.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846    3.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306    0.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    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  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
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,125)
3640

>  <Formula> (1,125)
C6H10O3

>  <MolWeight> (1,125)
130.1418

>  <Cat> (1,125)
S6027

>  <Name> (1,125)
D-(?)-Pantolactone

>  <Synonyms> (1,125)
N/A

>  <Target> (1,125)
Others

>  <Form> (1,125)
free base

>  <CAS> (1,125)
599-04-2

>  <URL> (1,125)
http://www.selleck.cn/products/d-pantolactone.html

$$$$

csChFnd80/07142514352D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4243    3.4998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4243    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6380    4.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2138    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.4998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    2.1000    0.0000 C   0  0  2  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
    6.0623    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    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  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  6  0  0  0
  7  9  1  0  0  0  0
  9 12  1  6  0  0  0
M  END
>  <Mol_ID> (1,126)
3641

>  <Formula> (1,126)
C6H12O6

>  <MolWeight> (1,126)
180.15588

>  <Cat> (1,126)
S6028

>  <Name> (1,126)
¦Á-D-Glucose anhydrous

>  <Synonyms> (1,126)
N/A

>  <Target> (1,126)
Others

>  <Form> (1,126)
free base

>  <CAS> (1,126)
492-62-6

>  <URL> (1,126)
http://www.selleck.cn/products/a-d-glucose-anhydrous.html

$$$$

csChFnd80/07142514352D

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  3  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
    3.6373    2.1000    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
    7.2746    1.4000    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    2.1000    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
    9.6995    1.4000    0.0000 O   0  0  0  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
    0.0000    1.4000    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
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,127)
3642

>  <Formula> (1,127)
C9H18O2

>  <MolWeight> (1,127)
158.23802

>  <Cat> (1,127)
S6029

>  <Name> (1,127)
4-Methyl-n-octanoic Acid

>  <Synonyms> (1,127)
N/A

>  <Target> (1,127)
Others

>  <Form> (1,127)
free base

>  <CAS> (1,127)
54947-74-9

>  <URL> (1,127)
http://www.selleck.cn/products/4-methyl-n-octanoic-acid.html

$$$$

csChFnd80/07142514352D

 13 13  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 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    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
    3.6373    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 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
    0.0000    2.1000    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 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
  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
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,128)
3643

>  <Formula> (1,128)
C10H12O3

>  <MolWeight> (1,128)
180.20048

>  <Cat> (1,128)
S6030

>  <Name> (1,128)
3-(3-Methoxyphenyl)propionic acid

>  <Synonyms> (1,128)
N/A

>  <Target> (1,128)
Others

>  <Form> (1,128)
free base

>  <CAS> (1,128)
10516-71-9

>  <URL> (1,128)
http://www.selleck.cn/products/3-3-methoxyphenyl-propionic-acid.html

$$$$

csChFnd80/07142514352D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4050    2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387    0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059    2.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175    2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    0.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059    4.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    2.1107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175    4.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    0.6909    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
  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
  7 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,129)
3644

>  <Formula> (1,129)
C7H6O4

>  <MolWeight> (1,129)
154.12014

>  <Cat> (1,129)
S6031

>  <Name> (1,129)
2,6-Dihydroxybenzoic acid

>  <Synonyms> (1,129)
¦Ã-resorcylic acid; 2-Carboxyresorcinol,;2,6-Resorcylic acid

>  <Target> (1,129)
Bacterial

>  <Form> (1,129)
free base

>  <CAS> (1,129)
303-07-1

>  <URL> (1,129)
http://www.selleck.cn/products/2-6-dihydroxybenzoic-acid.html

$$$$

csChFnd80/07142514352D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.4086    2.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6284    2.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086    4.2026    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6448    0.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409    2.8318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086    5.6026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4522    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  2  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  2  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,130)
3645

>  <Formula> (1,130)
C6H7NO3S

>  <MolWeight> (1,130)
173.18968

>  <Cat> (1,130)
S6032

>  <Name> (1,130)
2-Aminobenzenesulfonic acid

>  <Synonyms> (1,130)
Orthanilic acid, O-Aminobenzenesulfonic acid, Aniline-2-sulfonic acid

>  <Target> (1,130)
Others

>  <Form> (1,130)
free base

>  <CAS> (1,130)
88-21-1

>  <URL> (1,130)
http://www.selleck.cn/products/2-aminobenzenesulfonic-acid.html

$$$$

csChFnd80/07142514352D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4248    1.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    3.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    1.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    4.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    1.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    3.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0516    4.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2613    3.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4569    4.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2613    1.9158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6962    3.3099    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  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  8 10  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
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,131)
3648

>  <Formula> (1,131)
C13H18O2

>  <MolWeight> (1,131)
206.28082

>  <Cat> (1,131)
S6037

>  <Name> (1,131)
Methyl p-tert-butylphenylacetate

>  <Synonyms> (1,131)
N/A

>  <Target> (1,131)
Others

>  <Form> (1,131)
free base

>  <CAS> (1,131)
3549-23-3

>  <URL> (1,131)
http://www.selleck.cn/products/methyl-p-tert-butylphenylacetate.html

$$$$

csChFnd80/07142514352D

 12 11  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  3  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    2.8000    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
    7.2746    2.1000    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    0.0000    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    2.8000    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 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  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
  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
M  END
>  <Mol_ID> (1,132)
3649

>  <Formula> (1,132)
C10H20O2

>  <MolWeight> (1,132)
172.2646

>  <Cat> (1,132)
S6039

>  <Name> (1,132)
4-Ethyloctanoic acid

>  <Synonyms> (1,132)
N/A

>  <Target> (1,132)
Others

>  <Form> (1,132)
free base

>  <CAS> (1,132)
16493-80-4

>  <URL> (1,132)
http://www.selleck.cn/products/4-ethyloctanoic-acid.html

$$$$

csChFnd80/07142514352D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4245    2.1215    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2249    1.3998    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6493    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992    3.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501    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
M  END
>  <Mol_ID> (1,133)
3650

>  <Formula> (1,133)
C4H10O2

>  <MolWeight> (1,133)
90.121

>  <Cat> (1,133)
S6040

>  <Name> (1,133)
2,3-Butanediol (mixture of isomers)

>  <Synonyms> (1,133)
Dimethylene glycol; 2,3-Dihydroxybutane; Butan-2,3-diol; 2,3-Butylene glycol

>  <Target> (1,133)
Others

>  <Form> (1,133)
free base

>  <CAS> (1,133)
513-85-9

>  <URL> (1,133)
http://www.selleck.cn/products/butanediol-mixture-of-isomers.html

$$$$

csChFnd80/07142514352D

  7  4  0  0  0  0  0  0  0  0999 V2000
    1.4000    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    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
    2.8000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0383    2.2827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383    2.2827    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
M  END
>  <Mol_ID> (1,134)
3652

>  <Formula> (1,134)
C3H13NO3

>  <MolWeight> (1,134)
111.14022

>  <Cat> (1,134)
S6042

>  <Name> (1,134)
Trimethylamine N-oxide dihydrate

>  <Synonyms> (1,134)
N/A

>  <Target> (1,134)
Others

>  <Form> (1,134)
dihydrate

>  <CAS> (1,134)
62637-93-8

>  <URL> (1,134)
http://www.selleck.cn/products/trimethylamine-n-oxide-dihydrate.html

$$$$

csChFnd80/07142514352D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.0368    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5413    2.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2098    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8728    2.0333    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  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  1  0  0  0  0
 10 12  3  0  0  0  0
  3 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,135)
3653

>  <Formula> (1,135)
C10H8N2

>  <MolWeight> (1,135)
156.18392

>  <Cat> (1,135)
S6043

>  <Name> (1,135)
3-Indoleacetonitrile

>  <Synonyms> (1,135)
N/A

>  <Target> (1,135)
Others

>  <Form> (1,135)
free base

>  <CAS> (1,135)
771-51-7

>  <URL> (1,135)
http://www.selleck.cn/products/3-indoleacetonitrile.html

$$$$

csChFnd80/07142514352D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2745    1.3881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655    2.0940    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
    4.8428    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    2.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    3.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4180    0.0119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4237    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  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,136)
3654

>  <Formula> (1,136)
C5H12O5

>  <MolWeight> (1,136)
152.14578

>  <Cat> (1,136)
S6045

>  <Name> (1,136)
L-Arabinitol

>  <Synonyms> (1,136)
L-lyxitol

>  <Target> (1,136)
Others

>  <Form> (1,136)
free base

>  <CAS> (1,136)
7643-75-6

>  <URL> (1,136)
http://www.selleck.cn/products/l-arabinitol.html

$$$$

csChFnd80/07142514352D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  1  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 C   0  0  0  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
    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 O   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
    0.0000    1.4000    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
  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
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,137)
3655

>  <Formula> (1,137)
C6H12O3

>  <MolWeight> (1,137)
132.15768

>  <Cat> (1,137)
S6046

>  <Name> (1,137)
(S)-Leucic acid

>  <Synonyms> (1,137)
(S)-¦Á-hydroxyisocaproic acid

>  <Target> (1,137)
Others

>  <Form> (1,137)
free base

>  <CAS> (1,137)
13748-90-8

>  <URL> (1,137)
http://www.selleck.cn/products/s-leucic-acid.html

$$$$

csChFnd80/07142514352D

 10  9  0  0  0  0  0  0  0  0999 V2000
    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
    1.2124    0.7000    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    2.1000    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
    1.2124    2.1000    0.0000 O   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 O   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
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,138)
3657

>  <Formula> (1,138)
C5H6O5

>  <MolWeight> (1,138)
146.09814

>  <Cat> (1,138)
S6048

>  <Name> (1,138)
3-Oxopentanedioic acid

>  <Synonyms> (1,138)
1,3-Acetonedicarboxylic acid; 3-Oxoglutaric acid

>  <Target> (1,138)
Others

>  <Form> (1,138)
free base

>  <CAS> (1,138)
542-05-2

>  <URL> (1,138)
http://www.selleck.cn/products/3-oxopentanedioic-acid.html

$$$$

csChFnd80/07142514352D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4346    2.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519    1.4169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    4.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2369    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977    5.5999    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  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,139)
3659

>  <Formula> (1,139)
C6H8N2O2

>  <MolWeight> (1,139)
140.13992

>  <Cat> (1,139)
S6050

>  <Name> (1,139)
1,3-Dimethyluracil

>  <Synonyms> (1,139)
N,N'-dimethyluracil

>  <Target> (1,139)
Others

>  <Form> (1,139)
free base

>  <CAS> (1,139)
874-14-6

>  <URL> (1,139)
http://www.selleck.cn/products/1-3-dimethyluracil.html

$$$$

csChFnd80/07142514352D

 14 14  0  0  0  0  0  0  0  0999 V2000
    8.4868    2.7999    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
    6.0621    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   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
    2.4249    2.0999    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
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.0999    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
  4  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
  1 13  2  0  0  0  0
  1 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,140)
3660

>  <Formula> (1,140)
C10H11NO3

>  <MolWeight> (1,140)
193.19924

>  <Cat> (1,140)
S6051

>  <Name> (1,140)
Phenyl-ac-Gly-OH

>  <Synonyms> (1,140)
N-(2-Phenylacetyl)glycine, 2-Phenylacetyl glycine, Phenaceturic acid, Phenacetylglycine

>  <Target> (1,140)
Others

>  <Form> (1,140)
free base

>  <CAS> (1,140)
500-98-1

>  <URL> (1,140)
http://www.selleck.cn/products/phenyl-ac-gly-oh.html

$$$$

csChFnd80/07142514352D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.1111    1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108    2.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2056    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2056    2.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4075    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
  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
  4  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,141)
3664

>  <Formula> (1,141)
C6H12O2

>  <MolWeight> (1,141)
116.15828

>  <Cat> (1,141)
S6057

>  <Name> (1,141)
2-Ethylbutyric Acid

>  <Synonyms> (1,141)
2-ethyl hexanoic acid

>  <Target> (1,141)
Others

>  <Form> (1,141)
free base

>  <CAS> (1,141)
88-09-5

>  <URL> (1,141)
http://www.selleck.cn/products/ethylbutyric-acid.html

$$$$

csChFnd80/07142514352D

  7  6  0  0  0  0  0  0  0  0999 V2000
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    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
    1.4000    1.2124    0.0000 C   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
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    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
  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
M  END
>  <Mol_ID> (1,142)
3666

>  <Formula> (1,142)
C6H12O

>  <MolWeight> (1,142)
100.15888

>  <Cat> (1,142)
S6059

>  <Name> (1,142)
cis-3-Hexen-1-ol

>  <Synonyms> (1,142)
Leaf alcohol

>  <Target> (1,142)
Others

>  <Form> (1,142)
free base

>  <CAS> (1,142)
928-96-1

>  <URL> (1,142)
http://www.selleck.cn/products/cis-3-hexen-1-ol.html

$$$$

csChFnd80/07142514352D

 17 16  0  0  0  0  0  0  0  0999 V2000
    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
    0.0000    0.0000    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
    3.6373    0.7000    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
    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
    8.4870    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
   12.1244    0.0000    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
   16.9741    0.0000    0.0000 O   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
  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  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
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,143)
3667

>  <Formula> (1,143)
C13H24O4

>  <MolWeight> (1,143)
244.32726

>  <Cat> (1,143)
S6063

>  <Name> (1,143)
1,11-Undecanedicarboxylic acid

>  <Synonyms> (1,143)
Tridecanedioic acid, Brassylic acid, Brassilic acid

>  <Target> (1,143)
Others

>  <Form> (1,143)
free base

>  <CAS> (1,143)
505-52-2

>  <URL> (1,143)
http://www.selleck.cn/products/1-11-undecanedicarboxylic-acid.html

$$$$

csChFnd80/07142514352D

  9  7  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.6681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4054    0.0000    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  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,144)
3669

>  <Formula> (1,144)
C5H12ClNO2

>  <MolWeight> (1,144)
153.60728

>  <Cat> (1,144)
S6066

>  <Name> (1,144)
Methyl 4-aminobutyrate HCl

>  <Synonyms> (1,144)
GABA methyl ester

>  <Target> (1,144)
Others

>  <Form> (1,144)
hydrochloride

>  <CAS> (1,144)
13031-60-2

>  <URL> (1,144)
http://www.selleck.cn/products/methyl-4-aminobutyrate-hcl.html

$$$$

csChFnd80/07142514352D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6302    2.1045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8458    2.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    2.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0446    2.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458    4.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    0.7004    0.0000 C   0  0  1  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
  1  2  1  1  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
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
M  END
>  <Mol_ID> (1,145)
3672

>  <Formula> (1,145)
C7H12O3

>  <MolWeight> (1,145)
144.16838

>  <Cat> (1,145)
S6069

>  <Name> (1,145)
trans-4-Hydroxycyclohexanecarboxylic Acid

>  <Synonyms> (1,145)
N/A

>  <Target> (1,145)
Others

>  <Form> (1,145)
free base

>  <CAS> (1,145)
3685-26-5

>  <URL> (1,145)
http://www.selleck.cn/products/trans-4-hydroxycyclohexanecarboxylic-acid.html

$$$$

csChFnd80/07142514352D

 11 11  0  0  0  0  0  0  0  0999 V2000
    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
    4.8497    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
    2.4249    0.7000    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
    7.2746    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    0.0000    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  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  1  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
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,146)
3673

>  <Formula> (1,146)
C8H10O3

>  <MolWeight> (1,146)
154.1632

>  <Cat> (1,146)
S6071

>  <Name> (1,146)
3,5-Dimethoxyphenol

>  <Synonyms> (1,146)
Phloroglucinol dimethyl ether

>  <Target> (1,146)
Others

>  <Form> (1,146)
free base

>  <CAS> (1,146)
500-99-2

>  <URL> (1,146)
http://www.selleck.cn/products/3-5-dimethoxyphenol.html

$$$$

csChFnd80/07142514352D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.0602    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    2.0820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    0.7021    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
    1.2114    2.0820    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
  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
M  END
>  <Mol_ID> (1,147)
3674

>  <Formula> (1,147)
C6H10O4

>  <MolWeight> (1,147)
146.1412

>  <Cat> (1,147)
S6072

>  <Name> (1,147)
Monomethyl glutarate

>  <Synonyms> (1,147)
5-Methoxy-5-oxopentanoic acid

>  <Target> (1,147)
Others

>  <Form> (1,147)
free base

>  <CAS> (1,147)
1501-27-5

>  <URL> (1,147)
http://www.selleck.cn/products/monomethyl-glutarate.html

$$$$

csChFnd80/07142514352D

 12 12  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
    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 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    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
    6.0622    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
    0.0000    2.8000    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
    8.4870    2.1000    0.0000 O   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
  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
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,148)
3676

>  <Formula> (1,148)
C9H10O3

>  <MolWeight> (1,148)
166.1739

>  <Cat> (1,148)
S6074

>  <Name> (1,148)
3-(3-Hydroxyphenyl)propionic Acid

>  <Synonyms> (1,148)
m-Hydroxyphenylpropionic acid, 3-Hydroxyhydrocinnamic acid

>  <Target> (1,148)
Others

>  <Form> (1,148)
free base

>  <CAS> (1,148)
621-54-5

>  <URL> (1,148)
http://www.selleck.cn/products/3-3-hydroxyphenyl-propionic-acid.html

$$$$

csChFnd80/07142514352D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    6.3530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.9530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544    2.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6707    2.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4943    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6707    0.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  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
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  9 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
 12 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,149)
3677

>  <Formula> (1,149)
C13H16N2O4

>  <MolWeight> (1,149)
264.27714

>  <Cat> (1,149)
S6076

>  <Name> (1,149)
Phenylacetylglutamine

>  <Synonyms> (1,149)
N/A

>  <Target> (1,149)
Others

>  <Form> (1,149)
free base

>  <CAS> (1,149)
28047-15-6

>  <URL> (1,149)
http://www.selleck.cn/products/phenylacetylglutamine.html

$$$$

csChFnd80/07142514352D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.5488    1.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333    0.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    2.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9490    1.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103    2.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6492    0.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6492    2.7419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5672    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
  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
  5  6  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,150)
3679

>  <Formula> (1,150)
C6H6O4

>  <MolWeight> (1,150)
142.10944

>  <Cat> (1,150)
S6081

>  <Name> (1,150)
5-Hydroxymethyl-2-furancarboxylic acid

>  <Synonyms> (1,150)
N/A

>  <Target> (1,150)
Others

>  <Form> (1,150)
free base

>  <CAS> (1,150)
6338-41-6

>  <URL> (1,150)
http://www.selleck.cn/products/5-hydroxymethyl-2-furancarboxylic-acid.html

$$$$

csChFnd80/07142514352D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    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
    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 O   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
    0.0000    1.4000    0.0000 O   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    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
    6.0622    3.5000    0.0000 C   0  0  3  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
    6.0622    2.1000    0.0000 N   0  0  0  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
    7.2746    5.6000    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
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  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
M  END
>  <Mol_ID> (1,151)
3680

>  <Formula> (1,151)
C9H11NO4

>  <MolWeight> (1,151)
197.18794

>  <Cat> (1,151)
S6083

>  <Name> (1,151)
DL-Dopa

>  <Synonyms> (1,151)
3,4-Dihydroxy-DL-phenylalanine

>  <Target> (1,151)
Others

>  <Form> (1,151)
free base

>  <CAS> (1,151)
63-84-3

>  <URL> (1,151)
http://www.selleck.cn/products/dl-dopa.html

$$$$

csChFnd80/07142514352D

 12 13  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
    3.7564    2.5326    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
    4.5792    1.4000    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
    0.0000    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
  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  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,152)
3681

>  <Formula> (1,152)
C7H9N5

>  <MolWeight> (1,152)
163.17986

>  <Cat> (1,152)
S6088

>  <Name> (1,152)
6-(Dimethylamino)purine

>  <Synonyms> (1,152)
N,N-Dimethyladenine

>  <Target> (1,152)
Serine/threonin kinase

>  <Form> (1,152)
free base

>  <CAS> (1,152)
938-55-6

>  <URL> (1,152)
http://www.selleck.cn/products/6-dimethylamino-purine.html

$$$$

csChFnd80/07142514352D

  8  7  0  0  0  0  0  0  0  0999 V2000
    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  3  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
    4.8497    2.1000    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
    2.4249    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
  3  4  1  0  0  0  0
  4  5  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
M  END
>  <Mol_ID> (1,153)
3682

>  <Formula> (1,153)
C6H12O2

>  <MolWeight> (1,153)
116.15828

>  <Cat> (1,153)
S6089

>  <Name> (1,153)
3-Methylvaleric acid

>  <Synonyms> (1,153)
N/A

>  <Target> (1,153)
Others

>  <Form> (1,153)
free base

>  <CAS> (1,153)
105-43-1

>  <URL> (1,153)
http://www.selleck.cn/products/3-methylvaleric-acid.html

$$$$

csChFnd80/07142514352D

 37 39  0  0  0  0  0  0  0  0999 V2000
    7.3056    3.5208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0910    2.8140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3256    4.9016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6465    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8769    3.5069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1105    1.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6544    5.3431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0523    5.6264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6389    6.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4509    4.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    2.7997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8578    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9159    0.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1373    6.6846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0135    7.0389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.3997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4417    3.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4947    6.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1784    7.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086    0.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270    2.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3986    5.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    1.3859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7813    6.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6769    5.0838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2538    7.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0549    5.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9687    4.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5557    2.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3427    4.6037    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.3051    2.1208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0717    4.2136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8965    2.0877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5692    4.6266    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  1  0  0  0  0
  1 33  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 34  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 35  1  6  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  1  0  0  0
  8 15  1  6  0  0  0
  8 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  1  0  0  0
 13 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  6  0  0  0
 16 21  1  0  0  0  0
 16 36  1  1  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 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
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,154)
3683

>  <Formula> (1,154)
C26H42NNaO5

>  <MolWeight> (1,154)
471.60515

>  <Cat> (1,154)
S6091

>  <Name> (1,154)
Glycodeoxycholic acid sodium salt

>  <Synonyms> (1,154)
Glycodeoxycholate sodium salt, Deoxycholylglycine sodium salt

>  <Target> (1,154)
Others

>  <Form> (1,154)
sodium salt

>  <CAS> (1,154)
16409-34-0

>  <URL> (1,154)
http://www.selleck.cn/products/glycodeoxycholic-acid-sodium-salt.html

$$$$

csChFnd80/07142514352D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.4000    1.2124    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
    0.0000    1.2124    0.0000 O   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
    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
    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
    7.7000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.6373    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  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  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,155)
3684

>  <Formula> (1,155)
C6H6O4

>  <MolWeight> (1,155)
142.10944

>  <Cat> (1,155)
S6092

>  <Name> (1,155)
cis,cis-Muconic acid

>  <Synonyms> (1,155)
cis,cis-Muconate; cis,cis-2,4-Hexadienedioic acid; cis,cis-2,4-Hexadienedioate

>  <Target> (1,155)
Others

>  <Form> (1,155)
free base

>  <CAS> (1,155)
1119-72-8

>  <URL> (1,155)
http://www.selleck.cn/products/cis-muconic-acid.html

$$$$

csChFnd80/07142514352D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.6396    1.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102    0.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9233    2.2354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    2.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1974    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8824    1.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    1.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    0.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5610    1.3734    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
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,156)
3685

>  <Formula> (1,156)
C5H7ClN2O2

>  <MolWeight> (1,156)
162.57428

>  <Cat> (1,156)
S6094

>  <Name> (1,156)
Imidazole-4(5)-acetic Acid Hydrochloride

>  <Synonyms> (1,156)
N/A

>  <Target> (1,156)
GABA Receptor

>  <Form> (1,156)
Hydrochloride

>  <CAS> (1,156)
3251-69-2

>  <URL> (1,156)
http://www.selleck.cn/products/imidazole-4-5-acetic-acid-hydrochloride.html

$$$$

csChFnd80/07142514352D

 13 14  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
    3.6373    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
    3.6373    0.0000    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
    4.8497    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
    0.0000    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
    0.0000    0.7000    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    4.9000    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
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,157)
3686

>  <Formula> (1,157)
C10H7NO2

>  <MolWeight> (1,157)
173.16808

>  <Cat> (1,157)
S6095

>  <Name> (1,157)
Quinoline-4-carboxylic acid

>  <Synonyms> (1,157)
4-Carboxyquinoline

>  <Target> (1,157)
Others

>  <Form> (1,157)
free base

>  <CAS> (1,157)
486-74-8

>  <URL> (1,157)
http://www.selleck.cn/products/quinoline-4-carboxylic-acid.html

$$$$

csChFnd80/07142514352D

 13 13  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
    3.6373    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
    2.4249    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
    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
    6.0622    2.8000    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
    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 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
  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
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  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 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,158)
3687

>  <Formula> (1,158)
C11H14O2

>  <MolWeight> (1,158)
178.22766

>  <Cat> (1,158)
S6096

>  <Name> (1,158)
5-Phenylvaleric Acid

>  <Synonyms> (1,158)
Benzenepentanoic acid, Phenylpentanoic acid, Phenylvaleric Acid

>  <Target> (1,158)
Others

>  <Form> (1,158)
free base

>  <CAS> (1,158)
2270-20-4

>  <URL> (1,158)
http://www.selleck.cn/products/5-phenylvaleric-acid.html

$$$$

csChFnd80/07142514352D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.1515    1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5589    1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434    2.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434    0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592    2.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5120    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  2  0  0  0  0
  4  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,159)
3688

>  <Formula> (1,159)
C5H4O3

>  <MolWeight> (1,159)
112.08346

>  <Cat> (1,159)
S6097

>  <Name> (1,159)
3-Furoic acid

>  <Synonyms> (1,159)
N/A

>  <Target> (1,159)
Others

>  <Form> (1,159)
free base

>  <CAS> (1,159)
488-93-7

>  <URL> (1,159)
http://www.selleck.cn/products/3-furoic-acid.html

$$$$

csChFnd80/07142514352D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.4381    1.4046    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2157    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    3.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8659    1.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434    3.5048    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
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
M  END
>  <Mol_ID> (1,160)
3689

>  <Formula> (1,160)
C5H10O3

>  <MolWeight> (1,160)
118.1311

>  <Cat> (1,160)
S6098

>  <Name> (1,160)
2-Hydroxy-3-methylbutanoic acid

>  <Synonyms> (1,160)
3-Methyl-2-hydroxybutyric acid, 2-Hydroxyisopentanoic acid, 2-Hydroxyisovaleric acid, alpha-Hydroxyisovaleric acid, 2-Oxyisovaleric acid, 2-Oxyisovalerate

>  <Target> (1,160)
Others

>  <Form> (1,160)
free base

>  <CAS> (1,160)
4026-18-0

>  <URL> (1,160)
http://www.selleck.cn/products/2-hydroxy-3-methylbutanoic-acid.html

$$$$

csChFnd80/07142514352D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  3  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
    6.0622    0.0000    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
    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
    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 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  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
  3  7  2  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
M  END
>  <Mol_ID> (1,161)
3690

>  <Formula> (1,161)
C8H16O2

>  <MolWeight> (1,161)
144.21144

>  <Cat> (1,161)
S6099

>  <Name> (1,161)
2-Methylheptanoic Acid

>  <Synonyms> (1,161)
N/A

>  <Target> (1,161)
Others

>  <Form> (1,161)
free base

>  <CAS> (1,161)
1188-02-9

>  <URL> (1,161)
http://www.selleck.cn/products/methylheptanoic-acid.html

$$$$

csChFnd80/07142514352D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.7557    0.2641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5801    1.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7585    2.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9968    5.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5626    4.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1928    3.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0613    6.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3669    5.7683    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  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
  3 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,162)
3693

>  <Formula> (1,162)
C11H9NO2

>  <MolWeight> (1,162)
187.19466

>  <Cat> (1,162)
S6105

>  <Name> (1,162)
trans-3-Indoleacrylic acid

>  <Synonyms> (1,162)
N/A

>  <Target> (1,162)
Others

>  <Form> (1,162)
free base

>  <CAS> (1,162)
29953-71-7

>  <URL> (1,162)
http://www.selleck.cn/products/trans-3-indoleacrylic-acid.html

$$$$

csChFnd80/07142514352D

 11 12  0  0  0  0  0  0  0  0999 V2000
    4.6413    0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4339    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7895    2.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9195    0.1378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334    0.7129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1650    2.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8679    1.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484    0.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0784    2.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097    2.3744    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
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,163)
3694

>  <Formula> (1,163)
C9H9NO

>  <MolWeight> (1,163)
147.17386

>  <Cat> (1,163)
S6107

>  <Name> (1,163)
1-Furfurylpyrrole

>  <Synonyms> (1,163)
N-Furfurylpyrrole

>  <Target> (1,163)
Others

>  <Form> (1,163)
free base

>  <CAS> (1,163)
1438-94-4

>  <URL> (1,163)
http://www.selleck.cn/products/furfurylpyrrole.html

$$$$

csChFnd80/07142514352D

 10  9  0  0  0  0  0  0  0  0999 V2000
    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  3  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
    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
    1.2124    0.0000    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
    6.0622    0.0000    0.0000 O   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
    2.4249    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
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,164)
3695

>  <Formula> (1,164)
C6H10O4

>  <MolWeight> (1,164)
146.1412

>  <Cat> (1,164)
S6110

>  <Name> (1,164)
2-Methylpentanedioic acid

>  <Synonyms> (1,164)
alpha-Methylglutaric acid

>  <Target> (1,164)
Others

>  <Form> (1,164)
free base

>  <CAS> (1,164)
617-62-9

>  <URL> (1,164)
http://www.selleck.cn/products/2-methylpentanedioic-acid.html

$$$$

csChFnd80/07142514352D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.3156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4949    2.8742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9159    0.4862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    0.0000    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  1  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
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6  9  1  0  0  0  0
  1 12  1  6  0  0  0
M  END
>  <Mol_ID> (1,165)
3696

>  <Formula> (1,165)
C5H6N2O4

>  <MolWeight> (1,165)
158.11214

>  <Cat> (1,165)
S6111

>  <Name> (1,165)
L-Hydroorotic acid

>  <Synonyms> (1,165)
L-dihydroorotate

>  <Target> (1,165)
Others

>  <Form> (1,165)
free base

>  <CAS> (1,165)
5988-19-2

>  <URL> (1,165)
http://www.selleck.cn/products/l-hydroorotic-acid.html

$$$$

csChFnd80/07142514352D

  9  8  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
    3.6373    1.4000    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    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  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  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
  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  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,166)
3697

>  <Formula> (1,166)
C4H4O5

>  <MolWeight> (1,166)
132.07156

>  <Cat> (1,166)
S6112

>  <Name> (1,166)
Oxalacetic acid

>  <Synonyms> (1,166)
Oxaloacetic acid, 2-Oxosuccinic acid, Ketosuccinic acid

>  <Target> (1,166)
Acetyl-CoA carboxylase

>  <Form> (1,166)
free base

>  <CAS> (1,166)
328-42-7

>  <URL> (1,166)
http://www.selleck.cn/products/oxalacetic-acid.html

$$$$

csChFnd80/07142514352D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.6416    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    1.4114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4457    1.4114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6416    3.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2934    1.4114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4114    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  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,167)
3699

>  <Formula> (1,167)
C5H12O5

>  <MolWeight> (1,167)
152.14578

>  <Cat> (1,167)
S6114

>  <Name> (1,167)
D-Arabitol

>  <Synonyms> (1,167)
N/A

>  <Target> (1,167)
Others

>  <Form> (1,167)
free base

>  <CAS> (1,167)
488-82-4

>  <URL> (1,167)
http://www.selleck.cn/products/d-arabitol.html

$$$$

csChFnd80/07142514352D

 18 17  0  0  0  0  0  0  0  0999 V2000
    7.2791    2.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2791    4.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736    4.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    4.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0729    2.0854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736    6.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    7.0193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    4.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    4.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    4.9186    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121    3.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117    6.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4984    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4840    4.9263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2819    7.0150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537    0.0000    0.0000 R   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
  3  7  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 11  1  0  0  0  0
  9 10  1  0  0  0  0
  4  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  7 17  1  0  0  0  0
A   18
xH2O
M  END
>  <Mol_ID> (1,168)
3700

>  <Formula> (1,168)
C8H10NO6PR

>  <MolWeight> (1,168)
247.141861

>  <Cat> (1,168)
S6115

>  <Name> (1,168)
Pyridoxal 5¡ä-phosphate hydrate

>  <Synonyms> (1,168)
pyridoxal phosphate, Vitamin B6 phosphate, PAL-P, PLP

>  <Target> (1,168)
DNA/RNA Synthesis

>  <Form> (1,168)
hydrate

>  <CAS> (1,168)
853645-22-4

>  <URL> (1,168)
http://www.selleck.cn/products/pyridoxal-5-phosphate-hydrate.html

$$$$

csChFnd80/07142514352D

 15 15  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
    4.8497    3.5000    0.0000 C   0  0  3  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
    6.0622    5.6000    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
    6.0622    0.0000    0.0000 O   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
    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
    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
  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
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  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  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  2  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,169)
3703

>  <Formula> (1,169)
C11H12O4

>  <MolWeight> (1,169)
208.21058

>  <Cat> (1,169)
S6123

>  <Name> (1,169)
DL-Benzylsuccinic acid

>  <Synonyms> (1,169)
2-benzylbutanedioic acid, Benzylsuccinic acid

>  <Target> (1,169)
Others

>  <Form> (1,169)
free base

>  <CAS> (1,169)
884-33-3

>  <URL> (1,169)
http://www.selleck.cn/products/dl-benzylsuccinic-acid.html

$$$$

csChFnd80/07142514352D

  8  7  0  0  0  0  0  0  0  0999 V2000
    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
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    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
    4.8497    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.6124    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  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <Mol_ID> (1,170)
3704

>  <Formula> (1,170)
C5H10O3

>  <MolWeight> (1,170)
118.1311

>  <Cat> (1,170)
S6124

>  <Name> (1,170)
3-Hydroxyisovaleric acid

>  <Synonyms> (1,170)
N/A

>  <Target> (1,170)
Others

>  <Form> (1,170)
free base

>  <CAS> (1,170)
625-08-1

>  <URL> (1,170)
http://www.selleck.cn/products/hydroxyisovaleric-acid.html

$$$$

csChFnd80/07142514352D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4185    2.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462    2.1036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6232    0.0049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0494    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  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  1  0  0  0  0
  5  9  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,171)
3706

>  <Formula> (1,171)
C5H6N2O3

>  <MolWeight> (1,171)
142.11274

>  <Cat> (1,171)
S6127

>  <Name> (1,171)
5-Hydroxymethyluracil

>  <Synonyms> (1,171)
N/A

>  <Target> (1,171)
Others

>  <Form> (1,171)
free base

>  <CAS> (1,171)
4433-40-3

>  <URL> (1,171)
http://www.selleck.cn/products/5-hydroxymethyluracil.html

$$$$

csChFnd80/07142514352D

 12 12  0  0  0  0  0  0  0  0999 V2000
    6.0448    2.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365    2.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365    0.6823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191    2.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0448    4.1485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    2.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    2.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    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  2  0  0  0  0
  2  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  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
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,172)
3707

>  <Formula> (1,172)
C9H8O3

>  <MolWeight> (1,172)
164.15802

>  <Cat> (1,172)
S6131

>  <Name> (1,172)
2-Oxo-3-phenylpropanoic acid

>  <Synonyms> (1,172)
Phenylpyruvic acid

>  <Target> (1,172)
Others

>  <Form> (1,172)
free base

>  <CAS> (1,172)
156-06-9

>  <URL> (1,172)
http://www.selleck.cn/products/2-oxo-3-phenylpropanoic-acid.html

$$$$

csChFnd80/07142514352D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2725    2.1123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5880    1.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9725    3.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.0122    0.0000 O   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
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6605    2.5334    0.0000 C   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
    8.9761    2.0546    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
   10.0485    2.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3641    2.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8054    4.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2725    0.3125    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 17  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  2  7  1  6  0  0  0
  3  8  1  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  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,173)
3709

>  <Formula> (1,173)
C15H26O

>  <MolWeight> (1,173)
222.36634

>  <Cat> (1,173)
S6136

>  <Name> (1,173)
(¡À)-¦Á-Bisabolol

>  <Synonyms> (1,173)
N/A

>  <Target> (1,173)
Anti-infection,Immunology & Inflammation related

>  <Form> (1,173)
free base

>  <CAS> (1,173)
515-69-5

>  <URL> (1,173)
http://www.selleck.cn/products/bisabolol.html

$$$$

csChFnd80/07142514352D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1553    2.9155    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3830    3.5884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9782    1.5267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8893    3.5131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4140    4.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5796    2.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027    1.2660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9976    0.5671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297    2.4937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6416    5.6611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174    5.7148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8073    3.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410    2.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8383    4.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0039    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0659    5.6074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  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  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  6  0  0  0
  7  9  1  0  0  0  0
  9 14  1  1  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,174)
3710

>  <Formula> (1,174)
C10H15N3O5

>  <MolWeight> (1,174)
257.2432

>  <Cat> (1,174)
S6138

>  <Name> (1,174)
5-Methylcytidine

>  <Synonyms> (1,174)
N/A

>  <Target> (1,174)
Nucleoside Analog/Antimetabolite

>  <Form> (1,174)
free base

>  <CAS> (1,174)
2140-61-6

>  <URL> (1,174)
http://www.selleck.cn/products/5-methylcytidine.html

$$$$

csChFnd80/07142514352D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.1639    2.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568    0.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147    2.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    0.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5720    2.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5783    0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7802    2.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9888    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1787    2.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4144    2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1787    4.1570    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  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7  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
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,175)
3711

>  <Formula> (1,175)
C11H12O3

>  <MolWeight> (1,175)
192.21118

>  <Cat> (1,175)
S6139

>  <Name> (1,175)
Piperonyl acetone

>  <Synonyms> (1,175)
N/A

>  <Target> (1,175)
Others

>  <Form> (1,175)
free base

>  <CAS> (1,175)
55418-52-5

>  <URL> (1,175)
http://www.selleck.cn/products/piperonyl-acetone.html

$$$$

csChFnd80/07142514352D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.7752    2.9831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9910    2.3274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5913    2.2370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7328    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2007    3.0707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0646    0.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    0.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3756    2.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5651    3.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9484    5.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1744    4.4704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5523    2.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9011    0.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479    0.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    2.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723    5.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3579    3.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    0.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8543    6.3042    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
    7.8584    7.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2250    6.6511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7564    1.8766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9659    3.6463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2609    1.9540    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 24  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 25  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  6  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 18  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,176)
3712

>  <Formula> (1,176)
C21H28O2

>  <MolWeight> (1,176)
312.44582

>  <Cat> (1,176)
S6140

>  <Name> (1,176)
16-Dehydroprogesterone

>  <Synonyms> (1,176)
N/A

>  <Target> (1,176)
Others

>  <Form> (1,176)
free base

>  <CAS> (1,176)
1096-38-4

>  <URL> (1,176)
http://www.selleck.cn/products/16-dehydroprogesterone.html

$$$$

csChFnd80/07142514352D

  9  8  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    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
    7.2746    0.0000    0.0000 O   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    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   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
    0.0000    0.0000    0.0000 N   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
  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  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,177)
3713

>  <Formula> (1,177)
C4H8N2O3

>  <MolWeight> (1,177)
132.11792

>  <Cat> (1,177)
S6143

>  <Name> (1,177)
Ureidopropionic acid

>  <Synonyms> (1,177)
N/A

>  <Target> (1,177)
Others

>  <Form> (1,177)
free base

>  <CAS> (1,177)
462-88-4

>  <URL> (1,177)
http://www.selleck.cn/products/ureidopropionic-acid.html

$$$$

csChFnd80/07142514352D

 10  9  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  1  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 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
    2.4249    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   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
    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
    1.2124    3.5000    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
  3  6  1  0  0  0  0
  3  7  2  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
M  END
>  <Mol_ID> (1,178)
3714

>  <Formula> (1,178)
C5H9NO4

>  <MolWeight> (1,178)
147.12926

>  <Cat> (1,178)
S6144

>  <Name> (1,178)
O-Acetylserine

>  <Synonyms> (1,178)
N/A

>  <Target> (1,178)
Others

>  <Form> (1,178)
free base

>  <CAS> (1,178)
5147-00-2

>  <URL> (1,178)
http://www.selleck.cn/products/o-acetylserine.html

$$$$

csChFnd80/07142514352D

 37 40  0  0  0  0  0  0  0  0999 V2000
   14.4509   11.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0175   10.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5148   12.5662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8205   11.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6480    9.9037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2146    8.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8450    8.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4116    6.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0420    6.6607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1058    7.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1507    7.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    2.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4247    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8495    0.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.3982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0633    2.7985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2761    3.4977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6073    3.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4309    4.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6086    5.3295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2770    4.8977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0650    5.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    4.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    3.4993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6388    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6388    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.6982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8827    2.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3836    2.1018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9206    6.5488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    6.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    4.1936    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  6 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
 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
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 20 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
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 28  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  1  0  0  0
 18 30  1  1  0  0  0
 14 31  1  6  0  0  0
  9 23  1  0  0  0  0
  5  6  1  0  0  0  0
  2  5  1  0  0  0  0
 16 32  1  1  0  0  0
 27 33  1  6  0  0  0
 20 34  1  6  0  0  0
 23 35  1  6  0  0  0
 24 36  1  1  0  0  0
 19 37  1  1  0  0  0
M  END
>  <Mol_ID> (1,179)
3715

>  <Formula> (1,179)
C26H43NO5

>  <MolWeight> (1,179)
449.62332

>  <Cat> (1,179)
S6146

>  <Name> (1,179)
Glycoursodeoxycholic acid

>  <Synonyms> (1,179)
Ursodeoxycholyl Glycine, Glycine ursodeoxycholic acid

>  <Target> (1,179)
Others

>  <Form> (1,179)
free base

>  <CAS> (1,179)
64480-66-6

>  <URL> (1,179)
http://www.selleck.cn/products/glycoursodeoxycholic-acid.html

$$$$

csChFnd80/07142514352D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.4000    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
    2.4249    1.4000    0.0000 C   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
    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 O   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
    3.6373    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
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,180)
3717

>  <Formula> (1,180)
C5H8O3

>  <MolWeight> (1,180)
116.11522

>  <Cat> (1,180)
S6148

>  <Name> (1,180)
3-Methyl-2-oxobutanoic acid

>  <Synonyms> (1,180)
alpha-Ketoisovalerate, alpha-Ketoisovaleric acid

>  <Target> (1,180)
Others

>  <Form> (1,180)
free base

>  <CAS> (1,180)
759-05-7

>  <URL> (1,180)
http://www.selleck.cn/products/methyl-2-oxobutanoic-acid.html

$$$$

csChFnd80/07142514352D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.4304    4.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7620    3.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    5.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220    3.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2009    2.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    5.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7509    6.2535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032    6.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    4.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5716    2.3742    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    5.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0105    1.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5035    3.4190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0786    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3812    0.7601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8693    5.8476    0.0000 Cl  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  1  6  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,181)
3720

>  <Formula> (1,181)
C11H14ClN3O

>  <MolWeight> (1,181)
239.70136

>  <Cat> (1,181)
S6155

>  <Name> (1,181)
L-Tryptophanamide Hydrochloride

>  <Synonyms> (1,181)
H-Trp-NH2 HCl

>  <Target> (1,181)
Others

>  <Form> (1,181)
hydrochloride

>  <CAS> (1,181)
5022-65-1

>  <URL> (1,181)
http://www.selleck.cn/products/l-tryptophanamide-hydrochloride.html

$$$$

csChFnd80/07142514352D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1795    2.9668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3905    3.6693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0361    1.5741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8994    3.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3875    5.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6044    2.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    1.2802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0785    0.6395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    2.4911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5985    5.7719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1736    5.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8153    3.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5721    2.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8124    5.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0292    2.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0233    5.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  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  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  6  0  0  0
  7  9  1  0  0  0  0
  9 14  1  1  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,182)
3721

>  <Formula> (1,182)
C10H14N2O6

>  <MolWeight> (1,182)
258.22796

>  <Cat> (1,182)
S6156

>  <Name> (1,182)
5-Methyluridine

>  <Synonyms> (1,182)
Ribothymidine, Ribosylthymine, Thymine riboside

>  <Target> (1,182)
Others

>  <Form> (1,182)
free base

>  <CAS> (1,182)
1463-10-1

>  <URL> (1,182)
http://www.selleck.cn/products/5-methyluridine.html

$$$$

csChFnd80/07142514352D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.1000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.1140    1.4420    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
  3  8  1  0  0  0  0
  4  9  2  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 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 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
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  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
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,183)
3723

>  <Formula> (1,183)
C16H11N2NaO4S

>  <MolWeight> (1,183)
350.32431

>  <Cat> (1,183)
S6158

>  <Name> (1,183)
Acid orange 7

>  <Synonyms> (1,183)
2-naphthol orange, Orange II, CI 15510,  D&C Orange 4, COLIPA C015

>  <Target> (1,183)
Others

>  <Form> (1,183)
free base

>  <CAS> (1,183)
633-96-5

>  <URL> (1,183)
http://www.selleck.cn/products/acid-orange-7.html

$$$$

csChFnd80/07142514352D

 29 29  0  0  0  0  0  0  0  0999 V2000
   17.9375    0.5163    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5163    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   14.2492    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2492    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0367    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8243    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8243    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6119    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6119    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8243    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0367    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0367    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4616    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7616    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1616    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6740    0.5124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.3994    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1870    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9745    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9745    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7621    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7621    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248    0.5124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.3994    6.1124    0.0000 O   0  0  0  0  0  0  0  0  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
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  3 12  2  0  0  0  0
  7 12  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
  4 13  1  0  0  0  0
 17 18  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 24  1  0  0  0  0
 19 24  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 22 25  1  0  0  0  0
 18 19  1  0  0  0  0
  8 17  1  0  0  0  0
  9 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,184)
3724

>  <Formula> (1,184)
C16H10N2Na2O7S2

>  <MolWeight> (1,184)
452.36934

>  <Cat> (1,184)
S6159

>  <Name> (1,184)
Food Yellow 3

>  <Synonyms> (1,184)
Sunset yellow

>  <Target> (1,184)
Others

>  <Form> (1,184)
free base

>  <CAS> (1,184)
2783-94-0

>  <URL> (1,184)
http://www.selleck.cn/products/food-yellow-3.html

$$$$

csChFnd80/07142514352D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.8000    2.4249    0.0000 C   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
    2.1000    3.6373    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
    0.7000    1.2124    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
    4.9000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    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
    0.0000    0.0000    0.0000 O   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
  4  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
  6 11  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,185)
3725

>  <Formula> (1,185)
C7H6O4

>  <MolWeight> (1,185)
154.12014

>  <Cat> (1,185)
S6160

>  <Name> (1,185)
3,5-Dihydroxybenzoic acid

>  <Synonyms> (1,185)
¦Á-resorcylic acid

>  <Target> (1,185)
Others,Others

>  <Form> (1,185)
free base

>  <CAS> (1,185)
99-10-5

>  <URL> (1,185)
http://www.selleck.cn/products/3-5-dihydroxybenzoic-acid.html

$$$$

csChFnd80/07142514352D

 10  9  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    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 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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   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
    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
    1.2124    3.5000    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  2  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
M  END
>  <Mol_ID> (1,186)
3728

>  <Formula> (1,186)
C5H6O5

>  <MolWeight> (1,186)
146.09814

>  <Cat> (1,186)
S6237

>  <Name> (1,186)
2-Ketoglutaric acid

>  <Synonyms> (1,186)
alpha-ketoglutarate, alpha-ketoglutaric acid, 2-oxoglutaric acid

>  <Target> (1,186)
Tyrosinase

>  <Form> (1,186)
free base

>  <CAS> (1,186)
328-50-7

>  <URL> (1,186)
http://www.selleck.cn/products/2-ketoglutaric-acid.html

$$$$

csChFnd80/07142514352D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    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
    4.8497    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
    1.2124    1.4000    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
    4.8497    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
  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  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,187)
3730

>  <Formula> (1,187)
C5H8O3

>  <MolWeight> (1,187)
116.11522

>  <Cat> (1,187)
S6243

>  <Name> (1,187)
Ethyl pyruvate

>  <Synonyms> (1,187)
CTI-01

>  <Target> (1,187)
Anti-infection,Immunology & Inflammation related

>  <Form> (1,187)
free base

>  <CAS> (1,187)
617-35-6

>  <URL> (1,187)
http://www.selleck.cn/products/ethyl-pyruvate.html

$$$$

csChFnd80/07142514352D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8382    2.1091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6296    1.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382    3.4894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    1.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    4.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2667    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    1.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    5.6004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    0.0048    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  6  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> (1,188)
3731

>  <Formula> (1,188)
C7H11NO5

>  <MolWeight> (1,188)
189.16594

>  <Cat> (1,188)
S6245

>  <Name> (1,188)
N-Acetylglutamic acid

>  <Synonyms> (1,188)
N-Acetylglutamate

>  <Target> (1,188)
Others

>  <Form> (1,188)
free base

>  <CAS> (1,188)
1188-37-0

>  <URL> (1,188)
http://www.selleck.cn/products/n-acetylglutamic-acid.html

$$$$

csChFnd80/07142514352D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.2131    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    2.0902    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
    3.6294    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    2.0902    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
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,189)
3732

>  <Formula> (1,189)
C5H8O2

>  <MolWeight> (1,189)
100.11582

>  <Cat> (1,189)
S6247

>  <Name> (1,189)
Senecioic acid

>  <Synonyms> (1,189)
3-Methylcrotonic acid; 3,3-Dimethylacrylic acid; ¦Â-Methylcrotonic Acid

>  <Target> (1,189)
Others

>  <Form> (1,189)
free base

>  <CAS> (1,189)
541-47-9

>  <URL> (1,189)
http://www.selleck.cn/products/senecioic-acid.html

$$$$

csChFnd80/07142514352D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    3.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    1.4004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    2.0993    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
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,190)
3733

>  <Formula> (1,190)
C6H5NO2

>  <MolWeight> (1,190)
123.1094

>  <Cat> (1,190)
S6249

>  <Name> (1,190)
Picolinic acid (PCL 016)

>  <Synonyms> (1,190)
N/A

>  <Target> (1,190)
Immunology & Inflammation related

>  <Form> (1,190)
free base

>  <CAS> (1,190)
98-98-6

>  <URL> (1,190)
http://www.selleck.cn/products/picolinic-acid-pcl-016.html

$$$$

csChFnd80/07142514352D

 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    3.5000    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
    3.6373    1.4000    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
    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    0.0000    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  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
  7 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,191)
3736

>  <Formula> (1,191)
C6H5NO3

>  <MolWeight> (1,191)
139.1088

>  <Cat> (1,191)
S6252

>  <Name> (1,191)
3-Hydroxypicolinic acid

>  <Synonyms> (1,191)
N/A

>  <Target> (1,191)
Others

>  <Form> (1,191)
free base

>  <CAS> (1,191)
874-24-8

>  <URL> (1,191)
http://www.selleck.cn/products/3-hydroxypicolinic-acid.html

$$$$

csChFnd80/07142514352D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4233    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521    2.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    0.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    3.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5815    1.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    0.2841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5435    4.1823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0086    0.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    5.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4870    3.1481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3348    5.8166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0238    6.5508    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
  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  1  6  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,192)
3737

>  <Formula> (1,192)
C11H12N2O2

>  <MolWeight> (1,192)
204.22518

>  <Cat> (1,192)
S6253

>  <Name> (1,192)
H-D-Trp-OH

>  <Synonyms> (1,192)
D-Tryptophan

>  <Target> (1,192)
Others

>  <Form> (1,192)
free base

>  <CAS> (1,192)
153-94-6

>  <URL> (1,192)
http://www.selleck.cn/products/h-d-trp-oh.html

$$$$

csChFnd80/07142514352D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4231    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452    2.1107    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
    1.2231    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    2.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    0.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2570    2.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    4.1268    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
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,193)
3738

>  <Formula> (1,193)
C9H10O2

>  <MolWeight> (1,193)
150.1745

>  <Cat> (1,193)
S6254

>  <Name> (1,193)
Hydrocinnamic acid

>  <Synonyms> (1,193)
3-phenylpropionic acid, Benzylacetic acid

>  <Target> (1,193)
Fungal

>  <Form> (1,193)
free base

>  <CAS> (1,193)
501-52-0

>  <URL> (1,193)
http://www.selleck.cn/products/hydrocinnamic-acid.html

$$$$

csChFnd80/07142514352D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4148    2.0918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    2.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    4.1953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.0077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6959    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
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,194)
3739

>  <Formula> (1,194)
C4H5N3O

>  <MolWeight> (1,194)
111.102

>  <Cat> (1,194)
S6256

>  <Name> (1,194)
Isocytosine

>  <Synonyms> (1,194)
2-aminouracil

>  <Target> (1,194)
Others

>  <Form> (1,194)
free base

>  <CAS> (1,194)
108-53-2

>  <URL> (1,194)
http://www.selleck.cn/products/isocytosine.html

$$$$

csChFnd80/07142514352D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  3  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    2.1000    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
    1.2124    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
    6.0622    3.5000    0.0000 O   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
    0.0000    4.2000    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
    6.0622    2.1000    0.0000 N   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
  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
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,195)
3742

>  <Formula> (1,195)
C5H8N2O5

>  <MolWeight> (1,195)
176.12742

>  <Cat> (1,195)
S6259

>  <Name> (1,195)
Ureidosuccinic acid

>  <Synonyms> (1,195)
Carbamoyl aspartic acid

>  <Target> (1,195)
Others

>  <Form> (1,195)
free base

>  <CAS> (1,195)
923-37-5

>  <URL> (1,195)
http://www.selleck.cn/products/ureidosuccinic-acid.html

$$$$

csChFnd80/07142514352D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.2124    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
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  2  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
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 N   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
  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  1  1  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,196)
3743

>  <Formula> (1,196)
C8H11N

>  <MolWeight> (1,196)
121.17964

>  <Cat> (1,196)
S6260

>  <Name> (1,196)
(S)-(?)-¦Á-Methylbenzylamine

>  <Synonyms> (1,196)
N/A

>  <Target> (1,196)
Others

>  <Form> (1,196)
free base

>  <CAS> (1,196)
2627-86-3

>  <URL> (1,196)
http://www.selleck.cn/products/methylbenzylamine.html

$$$$

csChFnd80/07142514352D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4230    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088    1.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    1.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232    4.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072    3.5186    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
  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  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,197)
3744

>  <Formula> (1,197)
C6H6N2O

>  <MolWeight> (1,197)
122.12464

>  <Cat> (1,197)
S6261

>  <Name> (1,197)
2-Acetylpyrazine

>  <Synonyms> (1,197)
N/A

>  <Target> (1,197)
Others

>  <Form> (1,197)
free base

>  <CAS> (1,197)
22047-25-2

>  <URL> (1,197)
http://www.selleck.cn/products/2-acetylpyrazine.html

$$$$

csChFnd80/07142514352D

 21 20  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.5000    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
    6.0622    4.2000    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
    9.6995    3.5000    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
    6.0622    1.4000    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
    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 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
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 O   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    5.6000    0.0000 O   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
   13.3368    4.2000    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    2.1000    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
    0.0000    3.5000    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
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 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
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,198)
3746

>  <Formula> (1,198)
C15H26O6

>  <MolWeight> (1,198)
302.36334

>  <Cat> (1,198)
S6263

>  <Name> (1,198)
Glycerol Tributyrate

>  <Synonyms> (1,198)
Tributyrin

>  <Target> (1,198)
Others

>  <Form> (1,198)
free base

>  <CAS> (1,198)
60-01-5

>  <URL> (1,198)
http://www.selleck.cn/products/glycerol-tributyrate.html

$$$$

csChFnd80/07142514352D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4190    0.8126    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7346    0.3643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    2.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766    1.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414    2.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766    1.5096    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
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,199)
3748

>  <Formula> (1,199)
C6H10O2

>  <MolWeight> (1,199)
114.1424

>  <Cat> (1,199)
S6265

>  <Name> (1,199)
¦Ã-caprolactone

>  <Synonyms> (1,199)
N/A

>  <Target> (1,199)
Others

>  <Form> (1,199)
free base

>  <CAS> (1,199)
695-06-7

>  <URL> (1,199)
http://www.selleck.cn/products/caprolactone.html

$$$$

csChFnd80/07142514352D

 16 15  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
    2.4249    1.4000    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
    1.2124    3.5000    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
    6.0622    2.1000    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
    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
   12.1244    1.4000    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
   14.5492    1.4000    0.0000 C   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
   14.5492    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
  2  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  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
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (1,200)
3749

>  <Formula> (1,200)
C12H22O4

>  <MolWeight> (1,200)
230.30068

>  <Cat> (1,200)
S6267

>  <Name> (1,200)
Dodecanedioic acid

>  <Synonyms> (1,200)
N/A

>  <Target> (1,200)
Others

>  <Form> (1,200)
free base

>  <CAS> (1,200)
693-23-2

>  <URL> (1,200)
http://www.selleck.cn/products/dodecanedioic-acid.html

$$$$

csChFnd80/07142514352D

  7  6  0  0  0  0  0  0  0  0999 V2000
    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
    2.4249    0.7000    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    2.1000    0.0000 O   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
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,201)
3750

>  <Formula> (1,201)
C5H8O2

>  <MolWeight> (1,201)
100.11582

>  <Cat> (1,201)
S6268

>  <Name> (1,201)
4-Pentenoic acid

>  <Synonyms> (1,201)
Allylacetic acid, 3-vinylpropionic acid, 4-penten-1-oic acid

>  <Target> (1,201)
Mitochondrial Metabolism

>  <Form> (1,201)
free base

>  <CAS> (1,201)
591-80-0

>  <URL> (1,201)
http://www.selleck.cn/products/pentenoic-acid.html

$$$$

csChFnd80/07142514352D

 12 12  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
    3.6373    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
    2.4249    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  1  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
    6.0622    2.8000    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
    0.0000    0.7000    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 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  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,202)
3752

>  <Formula> (1,202)
C9H10O3

>  <MolWeight> (1,202)
166.1739

>  <Cat> (1,202)
S6271

>  <Name> (1,202)
(S)-2-Hydroxy-3-phenylpropanoic acid

>  <Synonyms> (1,202)
L-(-)-3-Phenyllactic acid, (2S)-2-Hydroxy-3-phenylpropanoic acid

>  <Target> (1,202)
Others

>  <Form> (1,202)
free base

>  <CAS> (1,202)
20312-36-1

>  <URL> (1,202)
http://www.selleck.cn/products/s-2-hydroxy-3-phenylpropanoic-acid.html

$$$$

csChFnd80/07142514352D

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.1511    2.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    0.8281    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8213    2.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2889    3.0432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213    0.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2889    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5318    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  1  0  0  0  0
  3  7  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,203)
3754

>  <Formula> (1,203)
C5H8O2

>  <MolWeight> (1,203)
100.11582

>  <Cat> (1,203)
S6274

>  <Name> (1,203)
2-Methyltetrahydrofuran-3-one

>  <Synonyms> (1,203)
N/A

>  <Target> (1,203)
Others

>  <Form> (1,203)
free base

>  <CAS> (1,203)
3188-00-9

>  <URL> (1,203)
http://www.selleck.cn/products/methyltetrahydrofuran-3-one.html

$$$$

csChFnd80/07142514352D

  8  7  0  0  0  0  0  0  0  0999 V2000
    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
    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
    3.6373    1.4000    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 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
  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <Mol_ID> (1,204)
3756

>  <Formula> (1,204)
C6H12O2

>  <MolWeight> (1,204)
116.15828

>  <Cat> (1,204)
S6278

>  <Name> (1,204)
4-Methylvaleric acid

>  <Synonyms> (1,204)
Isocaproic acid, Isohexanoic acid, Isobutylacetic acid, Isobutylacetate, Isohexanoate, Isocaproate, 4-Methylpentanoate, 4-Methylpentanoic acid

>  <Target> (1,204)
Others

>  <Form> (1,204)
free base

>  <CAS> (1,204)
646-07-1

>  <URL> (1,204)
http://www.selleck.cn/products/4-methylvaleric-acid.html

$$$$

csChFnd80/07142514352D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.7999    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    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  1  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
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,205)
3757

>  <Formula> (1,205)
C7H12O2

>  <MolWeight> (1,205)
128.16898

>  <Cat> (1,205)
S6279

>  <Name> (1,205)
Cyclohexanecarboxylic Acid

>  <Synonyms> (1,205)
N/A

>  <Target> (1,205)
Others

>  <Form> (1,205)
free base

>  <CAS> (1,205)
98-89-5

>  <URL> (1,205)
http://www.selleck.cn/products/cyclohexanecarboxylic-acid.html

$$$$

csChFnd80/07142514352D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4371    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7716    2.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206    0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2339    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5845    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2085    3.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546    0.2575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5702    4.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9648    5.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5601    3.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3232    5.8134    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
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 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
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,206)
3758

>  <Formula> (1,206)
C11H11NO2

>  <MolWeight> (1,206)
189.21054

>  <Cat> (1,206)
S6280

>  <Name> (1,206)
Methyl 3-indolyacetate

>  <Synonyms> (1,206)
N/A

>  <Target> (1,206)
Others

>  <Form> (1,206)
free base

>  <CAS> (1,206)
1912-33-0

>  <URL> (1,206)
http://www.selleck.cn/products/methyl-3-indolyacetate.html

$$$$

csChFnd80/07142514352D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.1326    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    1.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    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
  2  6  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,207)
3760

>  <Formula> (1,207)
C5H9NO

>  <MolWeight> (1,207)
99.13106

>  <Cat> (1,207)
S6282

>  <Name> (1,207)
1-Methyl-2-pyrrolidone

>  <Synonyms> (1,207)
NMP, N-Methylpyrrolidone

>  <Target> (1,207)
Others

>  <Form> (1,207)
free base

>  <CAS> (1,207)
872-50-4

>  <URL> (1,207)
http://www.selleck.cn/products/methyl-2-pyrrolidone.html

$$$$

csChFnd80/07142514352D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.3322    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3221    1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3221    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    1.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    0.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6644    2.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276    0.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6075    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  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,208)
3761

>  <Formula> (1,208)
C7H12O4

>  <MolWeight> (1,208)
160.16778

>  <Cat> (1,208)
S6283

>  <Name> (1,208)
3,3-Dimethylglutaric acid

>  <Synonyms> (1,208)
3,3-Dimethylpentanedioate

>  <Target> (1,208)
Others

>  <Form> (1,208)
free base

>  <CAS> (1,208)
4839-46-7

>  <URL> (1,208)
http://www.selleck.cn/products/3-3-dimethylglutaric-acid.html

$$$$

csChFnd80/07142514352D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6375    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647    2.1003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    4.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    0.6979    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
  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
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,209)
3763

>  <Formula> (1,209)
C6H5NO3

>  <MolWeight> (1,209)
139.1088

>  <Cat> (1,209)
S6285

>  <Name> (1,209)
6-Hydroxynicotinic acid

>  <Synonyms> (1,209)
N/A

>  <Target> (1,209)
Others

>  <Form> (1,209)
free base

>  <CAS> (1,209)
5006-66-6

>  <URL> (1,209)
http://www.selleck.cn/products/6-hydroxynicotinic-acid.html

$$$$

csChFnd80/07142514352D

 12 11  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
    4.8497    2.8000    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 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
    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
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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
    1.2124    0.7000    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
  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
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,210)
3764

>  <Formula> (1,210)
C6H8O6

>  <MolWeight> (1,210)
176.12412

>  <Cat> (1,210)
S6286

>  <Name> (1,210)
Tricarballylic acid

>  <Synonyms> (1,210)
Carballylic acid; 1,2,3-Propanetricarboxylic acid; ¦Â-Carboxyglutaric acid; Propane-1,2,3-tricarboxylic acid

>  <Target> (1,210)
Others

>  <Form> (1,210)
free base

>  <CAS> (1,210)
99-14-9

>  <URL> (1,210)
http://www.selleck.cn/products/tricarballylic-acid.html

$$$$

csChFnd80/07142514352D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.2131    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    2.0902    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
    3.6294    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    2.0902    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
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,211)
3765

>  <Formula> (1,211)
C5H10O2

>  <MolWeight> (1,211)
102.1317

>  <Cat> (1,211)
S6287

>  <Name> (1,211)
3-Methylbutanoic acid

>  <Synonyms> (1,211)
Isovaleric acid, Delphinic acid, 3-Methylbutyric acid, Isopentanoic acid, ¦Â-methylbutyric acid

>  <Target> (1,211)
Others

>  <Form> (1,211)
free base

>  <CAS> (1,211)
503-74-2

>  <URL> (1,211)
http://www.selleck.cn/products/methylbutanoic-acid.html

$$$$

csChFnd80/07142514352D

  9  8  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
    2.4249    2.1000    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    0.0000    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
    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
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0049    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
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,212)
3767

>  <Formula> (1,212)
C4H6O5

>  <MolWeight> (1,212)
134.08744

>  <Cat> (1,212)
S6292

>  <Name> (1,212)
(S)-2-Hydroxysuccinic acid

>  <Synonyms> (1,212)
L-Malic acid

>  <Target> (1,212)
Others

>  <Form> (1,212)
free base

>  <CAS> (1,212)
97-67-6

>  <URL> (1,212)
http://www.selleck.cn/products/s-2-hydroxysuccinic-acid.html

$$$$

csChFnd80/07142514352D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6144    2.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3981    2.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    2.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376    0.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009    2.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0369    2.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    4.2392    0.0000 O   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
    0.0000    0.0000    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
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,213)
3768

>  <Formula> (1,213)
C7H6O4

>  <MolWeight> (1,213)
154.12014

>  <Cat> (1,213)
S6293

>  <Name> (1,213)
2,4-Dihydroxybenzoic acid

>  <Synonyms> (1,213)
¦Â-resorcylic acid, p-Hydroxysalicylic acid

>  <Target> (1,213)
Others

>  <Form> (1,213)
free base

>  <CAS> (1,213)
89-86-1

>  <URL> (1,213)
http://www.selleck.cn/products/2-4-dihydroxybenzoic-acid.html

$$$$

csChFnd80/07142514352D

 12 12  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
    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
    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
    2.4249    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
    0.0000    0.7000    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
    7.2746    0.7000    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    4.9000    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  1  0  0  0  0
  5  7  1  0  0  0  0
  9 10  1  0  0  0  0
  3  9  1  0  0  0  0
 11 12  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,214)
3769

>  <Formula> (1,214)
C9H12O3

>  <MolWeight> (1,214)
168.18978

>  <Cat> (1,214)
S6294

>  <Name> (1,214)
1,3,5-Trimethoxybenzene

>  <Synonyms> (1,214)
Phloroglucinol trimethyl ether, Sym-trimethoxybenzene, Trimethylphloroglucinol

>  <Target> (1,214)
Others

>  <Form> (1,214)
free base

>  <CAS> (1,214)
621-23-8

>  <URL> (1,214)
http://www.selleck.cn/products/1-3-5-trimethoxybenzene.html

$$$$

csChFnd80/07142514352D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2254    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    2.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    2.7783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8533    2.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154    4.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403    4.9013    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
  7  8  1  0  0  0  0
  2  7  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,215)
3770

>  <Formula> (1,215)
C8H8O3

>  <MolWeight> (1,215)
152.14732

>  <Cat> (1,215)
S6295

>  <Name> (1,215)
2-Methoxybenzoic acid

>  <Synonyms> (1,215)
o-Anisic acid

>  <Target> (1,215)
Others

>  <Form> (1,215)
free base

>  <CAS> (1,215)
579-75-9

>  <URL> (1,215)
http://www.selleck.cn/products/2-methoxybenzoic-acid.html

$$$$

csChFnd80/07142514352D

 11 11  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
    3.5000    1.2124    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
    5.6000    2.4249    0.0000 C   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
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 O   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
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    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  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
  6  9  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,216)
3772

>  <Formula> (1,216)
C8H8O3

>  <MolWeight> (1,216)
152.14732

>  <Cat> (1,216)
S6297

>  <Name> (1,216)
4-Hydroxy-3-methylbenzoic acid

>  <Synonyms> (1,216)
N/A

>  <Target> (1,216)
Others

>  <Form> (1,216)
free base

>  <CAS> (1,216)
499-76-3

>  <URL> (1,216)
http://www.selleck.cn/products/4-hydroxy-3-methylbenzoic-acid.html

$$$$

csChFnd80/07142514352D

  8  8  0  0  0  0  0  0  0  0999 V2000
    3.5544    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    2.2229    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2229    0.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    2.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    3.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5229    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  1  0  0  0  0
  3  7  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,217)
3773

>  <Formula> (1,217)
C6H8O2

>  <MolWeight> (1,217)
112.12652

>  <Cat> (1,217)
S6298

>  <Name> (1,217)
2,5-Dimethyl-2,3-dihydrofuran-3-one

>  <Synonyms> (1,217)
N/A

>  <Target> (1,217)
Others

>  <Form> (1,217)
free base

>  <CAS> (1,217)
14400-67-0

>  <URL> (1,217)
http://www.selleck.cn/products/dimethyl-dihydrofuran-3-one.html

$$$$

csChFnd80/07142514352D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4272    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527    2.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    4.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0639    2.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7016    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
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,218)
3774

>  <Formula> (1,218)
C8H14O2

>  <MolWeight> (1,218)
142.19556

>  <Cat> (1,218)
S6299

>  <Name> (1,218)
Methyl cyclohexanecarboxylate

>  <Synonyms> (1,218)
Hexahydrobenzoic acid methyl ester, Methyl hexahydrobenzoate

>  <Target> (1,218)
Others

>  <Form> (1,218)
free base

>  <CAS> (1,218)
4630-82-4

>  <URL> (1,218)
http://www.selleck.cn/products/methyl-cyclohexanecarboxylate.html

$$$$

csChFnd80/07142514352D

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.4000    1.2124    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
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    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
    5.6000    1.2124    0.0000 Cl  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
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,219)
3775

>  <Formula> (1,219)
C6H4Cl2

>  <MolWeight> (1,219)
147.00196

>  <Cat> (1,219)
S6300

>  <Name> (1,219)
1,4-Dichlorobenzene

>  <Synonyms> (1,219)
p-Dichlorobenzene, para-dichlorobenzene

>  <Target> (1,219)
Others

>  <Form> (1,219)
free base

>  <CAS> (1,219)
106-46-7

>  <URL> (1,219)
http://www.selleck.cn/products/1-4-dichlorobenzene.html

$$$$

csChFnd80/07142514352D

  8  7  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
    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 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
    0.0000    0.0000    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
    7.2746    0.0000    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
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,220)
3776

>  <Formula> (1,220)
C6H10O

>  <MolWeight> (1,220)
98.143

>  <Cat> (1,220)
S6303

>  <Name> (1,220)
trans-2-Hexenal

>  <Synonyms> (1,220)
Leaf aldehyde

>  <Target> (1,220)
Others

>  <Form> (1,220)
free base

>  <CAS> (1,220)
6728-26-3

>  <URL> (1,220)
http://www.selleck.cn/products/trans-2-hexenal.html

$$$$

csChFnd80/07142514352D

  7  6  0  0  0  0  0  0  0  0999 V2000
    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
    0.5124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    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  1  0  0  0  0
  2  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,221)
3777

>  <Formula> (1,221)
C4H8O3

>  <MolWeight> (1,221)
104.10452

>  <Cat> (1,221)
S6307

>  <Name> (1,221)
2-Methyllactic acid

>  <Synonyms> (1,221)
2-Hydroxyisobutyric acid, Acetonic acid

>  <Target> (1,221)
Others

>  <Form> (1,221)
free base

>  <CAS> (1,221)
594-61-6

>  <URL> (1,221)
http://www.selleck.cn/products/2-methyllactic-acid.html

$$$$

csChFnd80/07142514352D

  9  9  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
    2.8000    0.0000    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
    0.7000    1.2124    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
    4.2000    2.4249    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
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    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  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  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,222)
3778

>  <Formula> (1,222)
C8H10O

>  <MolWeight> (1,222)
122.1644

>  <Cat> (1,222)
S6308

>  <Name> (1,222)
4-Ethylphenol

>  <Synonyms> (1,222)
P-Ethylphenol, 4-Hydroxyphenylethane

>  <Target> (1,222)
Others

>  <Form> (1,222)
free base

>  <CAS> (1,222)
123-07-9

>  <URL> (1,222)
http://www.selleck.cn/products/4-ethylphenol.html

$$$$

csChFnd80/07142514352D

  6  4  0  0  0  0  0  0  0  0999 V2000
    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 N   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
    1.2124    2.1000    0.0000 N   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
    6.3016    0.7977    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
M  END
>  <Mol_ID> (1,223)
3779

>  <Formula> (1,223)
C2H8ClN3

>  <MolWeight> (1,223)
109.55802

>  <Cat> (1,223)
S6309

>  <Name> (1,223)
Methylguanidine HCl

>  <Synonyms> (1,223)
N/A

>  <Target> (1,223)
Others

>  <Form> (1,223)
hydrochloride

>  <CAS> (1,223)
21770-81-0

>  <URL> (1,223)
http://www.selleck.cn/products/methylguanidine-hcl.html

$$$$

csChFnd80/07142514352D

 13 12  0  0  0  0  0  0  0  0999 V2000
    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
    4.8497    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
    1.2124    2.8000    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    4.9000    0.0000 C   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 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
    3.6373    0.0000    0.0000 O   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
    4.8497    6.3000    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
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  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 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,224)
3780

>  <Formula> (1,224)
C6H10N2O5

>  <MolWeight> (1,224)
190.154

>  <Cat> (1,224)
S6310

>  <Name> (1,224)
N-(2-Acetamido)-2-Iminodiacetic acid

>  <Synonyms> (1,224)
ADA buffer

>  <Target> (1,224)
Others

>  <Form> (1,224)
free base

>  <CAS> (1,224)
26239-55-4

>  <URL> (1,224)
http://www.selleck.cn/products/n-2-acetamido-2-iminodiacetic-acid.html

$$$$

csChFnd80/07142514352D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4302    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    0.6805    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    0.6805    0.0000 S   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
    4.8604    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
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,225)
3781

>  <Formula> (1,225)
C2H6S3

>  <MolWeight> (1,225)
126.26404

>  <Cat> (1,225)
S6311

>  <Name> (1,225)
Dimethyl Trisulfide

>  <Synonyms> (1,225)
Methyl trisulfide; DMTS; 2,3,4-trithiapentane

>  <Target> (1,225)
Others

>  <Form> (1,225)
free base

>  <CAS> (1,225)
3658-80-8

>  <URL> (1,225)
http://www.selleck.cn/products/dimethyl-trisulfide.html

$$$$

csChFnd80/07142514352D

 14 15  0  0  0  0  0  0  0  0999 V2000
    5.6544    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    1.2517    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773    2.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773    0.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    2.4641    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    1.9517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0447    3.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1641    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
  3  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
  6  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,226)
3782

>  <Formula> (1,226)
C10H10O2S2

>  <MolWeight> (1,226)
226.3152

>  <Cat> (1,226)
S6314

>  <Name> (1,226)
Bis(2-methyl-3-furyl)disulphide

>  <Synonyms> (1,226)
N/A

>  <Target> (1,226)
Others

>  <Form> (1,226)
free base

>  <CAS> (1,226)
28588-75-2

>  <URL> (1,226)
http://www.selleck.cn/products/bis-2-methyl-3-furyl-disulphide.html

$$$$

csChFnd80/07142514352D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.8043    1.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038    1.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950    2.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1014    0.0151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9034    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9038    2.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6902    2.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6995    0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3041    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1943    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
M  END
>  <Mol_ID> (1,227)
3784

>  <Formula> (1,227)
C7H7NO2

>  <MolWeight> (1,227)
137.13598

>  <Cat> (1,227)
S6317

>  <Name> (1,227)
2-Picolinic acid methyl ester

>  <Synonyms> (1,227)
Methyl picolinate, 2-Pyridinecarboxylic acid methyl ester, Methyl pyridine-2-carboxylate, 2-Carbomethoxypyridine

>  <Target> (1,227)
Others

>  <Form> (1,227)
free base

>  <CAS> (1,227)
2459-07-6

>  <URL> (1,227)
http://www.selleck.cn/products/2-picolinic-acid-methyl-ester.html

$$$$

csChFnd80/07142514352D

 12 12  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
    2.4249    2.1000    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    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
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   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
    2.4249    4.9000    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
    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 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
  3  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
  6 10  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,228)
3785

>  <Formula> (1,228)
C8H8O4

>  <MolWeight> (1,228)
168.14672

>  <Cat> (1,228)
S6319

>  <Name> (1,228)
5-Methoxysalicylic acid

>  <Synonyms> (1,228)
N/A

>  <Target> (1,228)
Others

>  <Form> (1,228)
free base

>  <CAS> (1,228)
2612-02-4

>  <URL> (1,228)
http://www.selleck.cn/products/5-methoxysalicylic-acid.html

$$$$

csChFnd80/07142514352D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3208    1.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4391    1.0102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7588    3.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5845    1.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1499    3.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276    0.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9124    1.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1922    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023    2.3617    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
  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
  5  6  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,229)
3786

>  <Formula> (1,229)
C6H4O5

>  <MolWeight> (1,229)
156.09296

>  <Cat> (1,229)
S6320

>  <Name> (1,229)
2,5-Furandicarboxylic acid

>  <Synonyms> (1,229)
Dehydromucic acid

>  <Target> (1,229)
Others

>  <Form> (1,229)
free base

>  <CAS> (1,229)
3238-40-2

>  <URL> (1,229)
http://www.selleck.cn/products/2-5-furandicarboxylic-acid.html

$$$$

csChFnd80/07142514352D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  3  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
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    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
    0.7000    1.2124    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
    6.3000    1.2124    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
    0.0000    2.4249    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  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
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,230)
3787

>  <Formula> (1,230)
C9H10O2

>  <MolWeight> (1,230)
150.1745

>  <Cat> (1,230)
S6321

>  <Name> (1,230)
2-Phenylpropionic acid

>  <Synonyms> (1,230)
2-Phenylpropionate, Hydratropic acid, ¦Á-methyl-¦Á-toluic acid

>  <Target> (1,230)
Others

>  <Form> (1,230)
free base

>  <CAS> (1,230)
492-37-5

>  <URL> (1,230)
http://www.selleck.cn/products/phenylpropionic-acid.html

$$$$

csChFnd80/07142514352D

 13 13  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
    4.8497    2.1000    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    4.2000    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    2.8000    0.0000 O   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 O   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
    2.4249    4.9000    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
    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 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
  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  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,231)
3788

>  <Formula> (1,231)
C9H10O4

>  <MolWeight> (1,231)
182.1733

>  <Cat> (1,231)
S6323

>  <Name> (1,231)
2,6-Dimethoxybenzoic acid

>  <Synonyms> (1,231)
N/A

>  <Target> (1,231)
Others

>  <Form> (1,231)
free base

>  <CAS> (1,231)
1466-76-8

>  <URL> (1,231)
http://www.selleck.cn/products/2-6-dimethoxybenzoic-acid.html

$$$$

csChFnd80/07142514352D

 12 12  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
    3.6373    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
    2.4249    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  2  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
    6.0622    2.8000    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
    0.0000    0.7000    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 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  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  6  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,232)
3790

>  <Formula> (1,232)
C9H10O3

>  <MolWeight> (1,232)
166.1739

>  <Cat> (1,232)
S6326

>  <Name> (1,232)
D-3-Phenyllactic acid

>  <Synonyms> (1,232)
N/A

>  <Target> (1,232)
Others

>  <Form> (1,232)
free base

>  <CAS> (1,232)
7326-19-4

>  <URL> (1,232)
http://www.selleck.cn/products/d-3-phenyllactic-acid.html

$$$$

csChFnd80/07142514352D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    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
    4.8497    2.1000    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
    1.2124    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
    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
  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
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,233)
3791

>  <Formula> (1,233)
C6H10O2

>  <MolWeight> (1,233)
114.1424

>  <Cat> (1,233)
S6327

>  <Name> (1,233)
trans-2-Methyl-2-pentenoic Acid

>  <Synonyms> (1,233)
(E)-2-Methyl-2-pentenoic Acid, strawberry acid

>  <Target> (1,233)
Others

>  <Form> (1,233)
free base

>  <CAS> (1,233)
16957-70-3

>  <URL> (1,233)
http://www.selleck.cn/products/trans-2-methyl-2-pentenoic-acid.html

$$$$

csChFnd80/07142514352D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    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
    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
    4.8497    1.4000    0.0000 O   0  0  0  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
    0.0000    1.4000    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  1  0  0  0  0
M  END
>  <Mol_ID> (1,234)
3792

>  <Formula> (1,234)
C4H6O3

>  <MolWeight> (1,234)
102.08864

>  <Cat> (1,234)
S6329

>  <Name> (1,234)
2-Oxobutanoic acid

>  <Synonyms> (1,234)
2-Oxobutyrate, 2-ketobutyric acid, 2-oxobutyric acid, alpha-ketobutyric acid, ¦Á-ketobutyric acid

>  <Target> (1,234)
Others

>  <Form> (1,234)
free base

>  <CAS> (1,234)
600-18-0

>  <URL> (1,234)
http://www.selleck.cn/products/oxobutanoic-acid.html

$$$$

csChFnd80/07142514352D

 15 14  0  0  0  0  0  0  0  0999 V2000
   13.3368    0.7000    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
   14.5492    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   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
    9.6995    0.0000    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
    7.2746    0.0000    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
    4.8497    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
    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
    0.0000    0.0000    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
  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  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
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,235)
3793

>  <Formula> (1,235)
C11H20O4

>  <MolWeight> (1,235)
216.2741

>  <Cat> (1,235)
S6333

>  <Name> (1,235)
Undecanedioic acid

>  <Synonyms> (1,235)
1,9-Nonanedicarboxylic acid; Undecanedionate

>  <Target> (1,235)
Others

>  <Form> (1,235)
free base

>  <CAS> (1,235)
1852-04-6

>  <URL> (1,235)
http://www.selleck.cn/products/undecanedioic-acid.html

$$$$

csChFnd80/07142514352D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    0.0007    0.0000 O   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
    1.2135    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7011    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
    0.0005    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    4.2007    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  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,236)
3794

>  <Formula> (1,236)
C7H8O3

>  <MolWeight> (1,236)
140.13662

>  <Cat> (1,236)
S6335

>  <Name> (1,236)
Ethyl maltol

>  <Synonyms> (1,236)
2-Ethyl-3-hydroxy-4H-pyran-4-one, 2-Ethyl pyromeconic acid

>  <Target> (1,236)
Others

>  <Form> (1,236)
free base

>  <CAS> (1,236)
4940-11-8

>  <URL> (1,236)
http://www.selleck.cn/products/ethyl-maltol.html

$$$$

csChFnd80/07142514352D

 13 13  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
    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
    2.4249    1.4000    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
    6.0622    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
    2.4249    0.0000    0.0000 O   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
    0.0000    1.4000    0.0000 O   0  0  0  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
    7.2746    5.6000    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
  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
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,237)
3795

>  <Formula> (1,237)
C9H10O4

>  <MolWeight> (1,237)
182.1733

>  <Cat> (1,237)
S6338

>  <Name> (1,237)
3,4-Dihydroxyhydrocinnamic acid

>  <Synonyms> (1,237)
Dihydrocaffeic acid

>  <Target> (1,237)
Others

>  <Form> (1,237)
free base

>  <CAS> (1,237)
1078-61-1

>  <URL> (1,237)
http://www.selleck.cn/products/3-4-dihydroxyhydrocinnamic-acid.html

$$$$

csChFnd80/07142514352D

  7  6  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    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    1.4000    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
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,238)
3797

>  <Formula> (1,238)
C4H8O2S

>  <MolWeight> (1,238)
120.17012

>  <Cat> (1,238)
S6341

>  <Name> (1,238)
3-(Methylthio)propionic acid

>  <Synonyms> (1,238)
3-methylthiopropionate, 4-Thiapentanoic acid, 3-Methylsulfanylpropionic acid

>  <Target> (1,238)
Others

>  <Form> (1,238)
free base

>  <CAS> (1,238)
646-01-5

>  <URL> (1,238)
http://www.selleck.cn/products/methylthio-propionic-acid.html

$$$$

csChFnd80/07142514352D

 18 17  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
    2.4249    1.4000    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
    1.2124    3.5000    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
    6.0622    2.1000    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
    8.4871    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
   12.1244    1.4000    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
   14.5492    1.4000    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
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    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
  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  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
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,239)
3800

>  <Formula> (1,239)
C14H26O4

>  <MolWeight> (1,239)
258.35384

>  <Cat> (1,239)
S6344

>  <Name> (1,239)
Tetradecanedioic acid

>  <Synonyms> (1,239)
Tetradecanedicarboxylate

>  <Target> (1,239)
Others

>  <Form> (1,239)
free base

>  <CAS> (1,239)
821-38-5

>  <URL> (1,239)
http://www.selleck.cn/products/tetradecanedioic-acid.html

$$$$

csChFnd80/07142514352D

 15 14  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.5000    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
    7.2746    2.1000    0.0000 N   0  0  0  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
    4.8497    3.5000    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
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    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  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    0.0000    0.0000 O   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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    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  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
 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> (1,240)
3804

>  <Formula> (1,240)
C8H16N4O3

>  <MolWeight> (1,240)
216.23764

>  <Cat> (1,240)
S6354

>  <Name> (1,240)
Ac-Arg-OH

>  <Synonyms> (1,240)
N-Acetyl-L-arginine

>  <Target> (1,240)
Others

>  <Form> (1,240)
free base

>  <CAS> (1,240)
155-84-0

>  <URL> (1,240)
http://www.selleck.cn/products/ac-arg-oh.html

$$$$

csChFnd80/07142514352D

 37 39  0  0  0  0  0  0  0  0999 V2000
    7.2610    3.5085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0706    2.8056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2610    4.9085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5987    3.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.5085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5987    5.3336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0365    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5612    6.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3864    4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    2.8056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8348    4.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3005    0.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0577    6.6543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6560    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4542    3.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4238    6.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1337    7.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2356    2.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8469    8.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2356    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1854    8.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266    9.8589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    7.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0084   10.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4630   11.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5731   12.4652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8300   11.6699    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2836    2.1199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    4.2056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689    2.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1263   11.7055    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  1  0  0  0  0
  1 33  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 34  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 35  1  6  0  0  0
  6 13  1  0  0  0  0
  6 14  1  6  0  0  0
  7 15  1  0  0  0  0
  7 10  1  1  0  0  0
  8 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  1  0  0  0
 13 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  6  0  0  0
 16 21  1  0  0  0  0
 16 36  1  1  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 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
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,241)
3805

>  <Formula> (1,241)
C26H42NNaO5

>  <MolWeight> (1,241)
471.60515

>  <Cat> (1,241)
S6355

>  <Name> (1,241)
Glycochenodeoxycholic acid sodium salt

>  <Synonyms> (1,241)
N/A

>  <Target> (1,241)
Others

>  <Form> (1,241)
sodium salt

>  <CAS> (1,241)
16564-43-5

>  <URL> (1,241)
http://www.selleck.cn/products/glycochenodeoxycholic-acid-sodium-salt.html

$$$$

csChFnd80/07142514352D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  3  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    2.1000    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
    1.2124    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
    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  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
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,242)
3806

>  <Formula> (1,242)
C5H8O4

>  <MolWeight> (1,242)
132.11462

>  <Cat> (1,242)
S6356

>  <Name> (1,242)
2-Methylsuccinic acid

>  <Synonyms> (1,242)
Pyrotartaric acid; 2-methylbutanedioic acid; propane-1,2-dicarboxylic acid; Methylsuccinate

>  <Target> (1,242)
Others

>  <Form> (1,242)
free base

>  <CAS> (1,242)
498-21-5

>  <URL> (1,242)
http://www.selleck.cn/products/2-methylsuccinic-acid.html

$$$$

csChFnd80/07142514352D

  9  6  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
    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 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
    0.0000    0.0000    0.0000 N   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
    3.6904    1.2785    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2904    1.2785    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
M  END
>  <Mol_ID> (1,243)
3807

>  <Formula> (1,243)
C5H16Cl2N2

>  <MolWeight> (1,243)
175.09994

>  <Cat> (1,243)
S6357

>  <Name> (1,243)
1,5-Diaminopentane dihydrochloride

>  <Synonyms> (1,243)
Cadaverine dihydrochloride

>  <Target> (1,243)
Others

>  <Form> (1,243)
dihydrochloride

>  <CAS> (1,243)
1476-39-7

>  <URL> (1,243)
http://www.selleck.cn/products/1-5-diaminopentane-dihydrochloride.html

$$$$

csChFnd80/07142514352D

 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
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    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
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    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
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   10.9035    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (1,244)
3809

>  <Formula> (1,244)
C21H19ClNO4+

>  <MolWeight> (1,244)
384.83286

>  <Cat> (1,244)
S1292

>  <Name> (1,244)
Chelerythrine Chloride (NSC 646662)

>  <Synonyms> (1,244)
Broussonpapyrine chloride

>  <Target> (1,244)
PKC

>  <Form> (1,244)
Chloride

>  <CAS> (1,244)
3895-92-9

>  <URL> (1,244)
http://www.selleck.cn/products/Chelerythrine-chloride.html

$$$$

csChFnd80/07142514352D

 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
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    6.0706    2.8073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.7079    2.1073    0.0000 C   0  0  1  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
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   10.9204    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0073    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
 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
 10 16  2  0  0  0  0
 14 17  1  0  0  0  0
  8 18  1  6  0  0  0
  9 19  1  6  0  0  0
 12 20  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,245)
3810

>  <Formula> (1,245)
C16H24N2O4

>  <MolWeight> (1,245)
308.37276

>  <Cat> (1,245)
S1591

>  <Name> (1,245)
Bestatin (NK421)

>  <Synonyms> (1,245)
Ubenimex,NK421

>  <Target> (1,245)
Immunology & Inflammation related

>  <Form> (1,245)
Free Base

>  <CAS> (1,245)
58970-76-6

>  <URL> (1,245)
http://www.selleck.cn/products/Ubenimex(Bestatin).html

$$$$

csChFnd80/07142514352D

 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
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    3.6557    5.6123    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  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> (1,246)
3818

>  <Formula> (1,246)
C15H8O6

>  <MolWeight> (1,246)
284.22042

>  <Cat> (1,246)
S2400

>  <Name> (1,246)
Rheic Acid

>  <Synonyms> (1,246)
Rhein, Monorhein, NSC 38629, Rheinic Acid

>  <Target> (1,246)
FTO,Immunology & Inflammation related

>  <Form> (1,246)
Free Base

>  <CAS> (1,246)
478-43-3

>  <URL> (1,246)
http://www.selleck.cn/products/Rhein-Monorhein.html

$$$$

csChFnd80/07142514352D

 31 35  0  0  0  0  0  0  0  0999 V2000
    3.4240    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    2.3234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3141    5.3602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7447    6.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3524    6.4928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4423    7.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188    7.5296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.2194    9.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6520   10.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7152   11.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3458   11.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1062    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    4.2599    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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  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 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
  1 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  2  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 25  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,247)
3821

>  <Formula> (1,247)
C23H21N5O3

>  <MolWeight> (1,247)
415.44454

>  <Cat> (1,247)
S2780

>  <Name> (1,247)
I-BET151 (GSK1210151A)

>  <Synonyms> (1,247)
N/A

>  <Target> (1,247)
Epigenetic Reader Domain

>  <Form> (1,247)
Free Base

>  <CAS> (1,247)
1300031-49-5

>  <URL> (1,247)
http://www.selleck.cn/products/i-bet151-gsk1210151a.html

$$$$

csChFnd80/07142514352D

 29 31  0  0  0  0  0  0  0  0999 V2000
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 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  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> (1,248)
3822

>  <Formula> (1,248)
C24H29N3O2

>  <MolWeight> (1,248)
391.50596

>  <Cat> (1,248)
S2799

>  <Name> (1,248)
Daporinad

>  <Synonyms> (1,248)
FK866, APO866

>  <Target> (1,248)
Autophagy,NAMPT,Transferase

>  <Form> (1,248)
Free Base

>  <CAS> (1,248)
658084-64-1

>  <URL> (1,248)
http://www.selleck.cn/products/apo866-fk866.html

$$$$

csChFnd80/07142514352D

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  2  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
    6.0622    4.9000    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
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    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    1.4000    0.0000 H   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  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 31  1  1  0  0  0
  3  8  2  0  0  0  0
  3  9  1  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 13  1  1  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 12  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 32  1  1  0  0  0
 15 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 16 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 25  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,249)
3835

>  <Formula> (1,249)
C21H22N2O7

>  <MolWeight> (1,249)
414.40858

>  <Cat> (1,249)
S5859

>  <Name> (1,249)
Sancycline

>  <Synonyms> (1,249)
Bonomycin, Norcycline, GS 2147

>  <Target> (1,249)
Antibiotics

>  <Form> (1,249)
Free Base

>  <CAS> (1,249)
808-26-4

>  <URL> (1,249)
http://www.selleck.cn/products/sancycline.html

$$$$

csChFnd80/07142514352D

 24 26  0  0  0  0  0  0  0  0999 V2000
   11.8984    1.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7214    0.2668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7221    2.5321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0532    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7009    3.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0532    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4984    1.3751    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3983    2.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957    1.3665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2982    3.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8007    2.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2982    1.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5975    2.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4998    6.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4006    5.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.4284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2656    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4781    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4782    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
 18  4  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  1  0  0  0  0
 10  5  2  0  0  0  0
 16  5  1  0  0  0  0
 19  6  1  0  0  0  0
 11  7  1  0  0  0  0
  8 11  1  0  0  0  0
  9  8  2  0  0  0  0
 12  9  1  0  0  0  0
 14 10  1  0  0  0  0
 10 13  1  0  0  0  0
 13 12  2  0  0  0  0
 20 14  1  0  0  0  0
 15 20  1  0  0  0  0
 21 15  1  0  0  0  0
 17 21  1  0  0  0  0
 22 17  1  0  0  0  0
 24 18  2  0  0  0  0
 23 19  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,250)
3837

>  <Formula> (1,250)
C18H21N3O2S

>  <MolWeight> (1,250)
343.44324

>  <Cat> (1,250)
S5885

>  <Name> (1,250)
Rabeprazole Related Compound E

>  <Synonyms> (1,250)
Rabeprazole thioether

>  <Target> (1,250)
Proton Pump

>  <Form> (1,250)
Free Base

>  <CAS> (1,250)
117977-21-6

>  <URL> (1,250)
http://www.selleck.cn/products/rabeprazole-related-compound-e.html

$$$$

csChFnd80/07142514352D

 22 21  0  0  0  0  0  0  0  0999 V2000
    4.8436    2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    1.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8257    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    1.4093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2596    2.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309    4.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2606    3.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4721    1.4294    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2104    1.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6845    0.7294    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
  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
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,251)
3838

>  <Formula> (1,251)
C13H22N2O6S

>  <MolWeight> (1,251)
334.38858

>  <Cat> (1,251)
S5886

>  <Name> (1,251)
Hodostin

>  <Synonyms> (1,251)
Neostigmine methyl sulfate, Syntostigmin, Neostigmeth

>  <Target> (1,251)
AChR

>  <Form> (1,251)
Free Base

>  <CAS> (1,251)
51-60-5

>  <URL> (1,251)
http://www.selleck.cn/products/hodostin.html

$$$$

csChFnd80/07142514352D

 22 24  0  0  0  0  0  0  0  0999 V2000
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    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
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    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
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   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
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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
  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> (1,252)
3840

>  <Formula> (1,252)
C16H20N4O2

>  <MolWeight> (1,252)
300.3556

>  <Cat> (1,252)
S5932

>  <Name> (1,252)
BIA 10-2474

>  <Synonyms> (1,252)
N/A

>  <Target> (1,252)
FAAH

>  <Form> (1,252)
Free Base

>  <CAS> (1,252)
1233855-46-3

>  <URL> (1,252)
http://www.selleck.cn/products/bia-10-2474.html

$$$$

csChFnd80/07142514352D

 20 22  0  0  0  0  0  0  0  0999 V2000
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    5.8496    4.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8496    6.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0622    7.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2786    6.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2786    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0587    4.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4255    4.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2134    4.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0687    2.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    2.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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1025015-40-0

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MAO

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103878-83-7

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http://www.selleck.cn/products/lazabemide.html

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S6424

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N/A

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PKC

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Free Base

>  <CAS> (1,259)
193620-69-8

>  <URL> (1,259)
http://www.selleck.cn/products/tas-301.html

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1802326-66-4

>  <URL> (1,260)
http://www.selleck.cn/products/jnj-63533054.html

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3874

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898800-26-5

>  <URL> (1,261)
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Free Base

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458-35-5

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   12.5836    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4860    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5836    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2836    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2811    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6787    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6763    3.6331    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  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
 11 13  1  0  0  0  0
 12 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
 15 18  1  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
 19 20  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,264)
3881

>  <Formula> (1,264)
C17H19N3O2S

>  <MolWeight> (1,264)
329.41666

>  <Cat> (1,264)
S6438

>  <Name> (1,264)
Ufiprazole

>  <Synonyms> (1,264)
Omeprazole sulfide

>  <Target> (1,264)
Proton Pump

>  <Form> (1,264)
Free Base

>  <CAS> (1,264)
73590-85-9

>  <URL> (1,264)
http://www.selleck.cn/products/ufiprazole.html

$$$$

csChFnd80/07142514352D

 18 19  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
    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 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
    6.0622    2.1000    0.0000 N   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
    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
    1.2124    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
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Br  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
    7.2746    4.2000    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
    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 Cl  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
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 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> (1,265)
3891

>  <Formula> (1,265)
C13H9BrClNO2

>  <MolWeight> (1,265)
326.57306

>  <Cat> (1,265)
S6451

>  <Name> (1,265)
Salifungin

>  <Synonyms> (1,265)
Multifungin, Bromosalicylchloranilide

>  <Target> (1,265)
Fungal

>  <Form> (1,265)
Free Base

>  <CAS> (1,265)
3679-64-9

>  <URL> (1,265)
http://www.selleck.cn/products/salifungin.html

$$$$

csChFnd80/07142514352D

 20 21  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
    7.2746    2.1000    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    4.2000    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    0.7000    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 O   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
    8.4870    4.2000    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
    8.4870    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  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
    2.4249    0.7000    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    4.2000    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 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  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
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 10  1  0  0  0  0
 13 14  2  0  0  0  0
 13 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
 16 20  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,266)
3901

>  <Formula> (1,266)
C16H15NO3

>  <MolWeight> (1,266)
269.2952

>  <Cat> (1,266)
S6464

>  <Name> (1,266)
Ftaxilide

>  <Synonyms> (1,266)
N/A

>  <Target> (1,266)
Bacterial

>  <Form> (1,266)
Free Base

>  <CAS> (1,266)
19368-18-4

>  <URL> (1,266)
http://www.selleck.cn/products/ftaxilide.html

$$$$

csChFnd80/07142514352D

 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
    6.0656    5.5884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    3.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506    5.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2912    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762    6.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232    4.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4878    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (1,267)
3907

>  <Formula> (1,267)
C20H24N2OS

>  <MolWeight> (1,267)
340.48236

>  <Cat> (1,267)
S6471

>  <Name> (1,267)
Lucanthone

>  <Synonyms> (1,267)
N/A

>  <Target> (1,267)
Autophagy

>  <Form> (1,267)
Free Base

>  <CAS> (1,267)
479-50-5

>  <URL> (1,267)
http://www.selleck.cn/products/lucanthone.html

$$$$

csChFnd80/07142514352D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4243    2.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    1.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    1.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630    3.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    3.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4976    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    2.0967    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
  7  9  2  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
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,268)
3912

>  <Formula> (1,268)
C9H10O4

>  <MolWeight> (1,268)
182.1733

>  <Cat> (1,268)
S6479

>  <Name> (1,268)
Isohomovanillic acid

>  <Synonyms> (1,268)
N/A

>  <Target> (1,268)
Others

>  <Form> (1,268)
Free Base

>  <CAS> (1,268)
1131-94-8

>  <URL> (1,268)
http://www.selleck.cn/products/isohomovanillic-acid.html

$$$$

csChFnd80/07142514352D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.2887    2.8268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0858    2.1172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2721    4.2291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6300    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    2.8102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1026    0.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6132    4.6615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0581    4.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4392    3.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    2.1172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8498    4.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    0.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0568    6.0083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6526    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443    2.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    3.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4203    6.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1034    7.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443    0.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249    2.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3737    5.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249    0.7094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7260    5.6093    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
   13.6905    4.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1362    6.9450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3051    1.4299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    3.5031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8775    1.4189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.6356    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 30  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  0  0  0  0
  7  9  1  1  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  2  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
 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  1  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,269)
3913

>  <Formula> (1,269)
C24H38O3

>  <MolWeight> (1,269)
374.55672

>  <Cat> (1,269)
S6481

>  <Name> (1,269)
3beta-hydroxy-delta5-cholenic acid

>  <Synonyms> (1,269)
N/A

>  <Target> (1,269)
Others

>  <Form> (1,269)
Free Base

>  <CAS> (1,269)
5255-17-4

>  <URL> (1,269)
http://www.selleck.cn/products/3beta-hydroxy-delta5-cholenic-acid.html

$$$$

csChFnd80/07142514352D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    1.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    3.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7894    0.0000    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
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  2  7  1  0  0  0  0
  5  9  1  0  0  0  0
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 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
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 22 17  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 19  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
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 29  1  0  0  0  0
  7  8  3  0  0  0  0
M  END
>  <Mol_ID> (1,270)
3914

>  <Formula> (1,270)
C23H18N6O2

>  <MolWeight> (1,270)
410.42802

>  <Cat> (1,270)
S7137

>  <Name> (1,270)
GLPG0634 analogue

>  <Synonyms> (1,270)
N/A

>  <Target> (1,270)
JAK

>  <Form> (1,270)
Free Base

>  <CAS> (1,270)
1206101-20-3

>  <URL> (1,270)
http://www.selleck.cn/products/glpg0634.html

$$$$

csChFnd80/07142514352D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.5947    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5947    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8072    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0196    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0196    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8072    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2320    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4445    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4445    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2320    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    8.3878    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8072    4.1951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2320    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6527    4.1927    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  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  1  0  0  0  0
 10 14  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  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 18  1  0  0  0  0
 20 22  1  0  0  0  0
 13 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 13  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,271)
3916

>  <Formula> (1,271)
C18H12ClF3N4O4

>  <MolWeight> (1,271)
440.7604896

>  <Cat> (1,271)
S1553

>  <Name> (1,271)
Delafloxacin (ABT-492)

>  <Synonyms> (1,271)
RX-3341J, WQ-3034

>  <Target> (1,271)
Anti-infection

>  <Form> (1,271)
free base

>  <CAS> (1,271)
189279-58-1, 339591-82-1 (sodium salt)

>  <URL> (1,271)
http://www.selleck.cn/products/ABT-492.html

$$$$

csChFnd80/07142514352D

 24 26  0  0  0  0  0  0  0  0999 V2000
    5.4213    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4213    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6338    7.6854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149    6.5802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7675    5.9446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    4.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693    4.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8462    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.2669    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4793    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4793    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2669    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0544    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6875    4.1903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462    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
  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 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
 12 14  1  0  0  0  0
  3 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  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
 16 24  1  6  0  0  0
M  END
>  <Mol_ID> (1,272)
3917

>  <Formula> (1,272)
C14H14ClFN8

>  <MolWeight> (1,272)
348.7659632

>  <Cat> (1,272)
S2162

>  <Name> (1,272)
AZD1480

>  <Synonyms> (1,272)
N/A

>  <Target> (1,272)
JAK

>  <Form> (1,272)
free base

>  <CAS> (1,272)
935666-88-9

>  <URL> (1,272)
http://www.selleck.cn/products/AZD1480.html

$$$$

csChFnd80/07142514352D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4268    3.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268    5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7618    3.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7618    5.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    5.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5798    4.3637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972    1.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1970    6.8308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5673    1.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0027    0.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3727    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
  5 10  2  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,273)
3927

>  <Formula> (1,273)
C12H12O2

>  <MolWeight> (1,273)
188.22248

>  <Cat> (1,273)
S6493

>  <Name> (1,273)
n-Butylidenephthalide

>  <Synonyms> (1,273)
(Z)-Butylidenephthalide, 3-Butylidenephthalide, Butylidenephthalide

>  <Target> (1,273)
Others

>  <Form> (1,273)
free base

>  <CAS> (1,273)
551-08-6

>  <URL> (1,273)
http://www.selleck.cn/products/n-butylidenephthalide.html

$$$$

csChFnd80/07142514352D

 14 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
    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 N   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
    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 N   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
    0.0000    2.8000    0.0000 Cl  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
    8.4870    2.1000    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
    9.6995    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 N   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  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  3  0  0  0  0
 12 14  3  0  0  0  0
M  END
>  <Mol_ID> (1,274)
3928

>  <Formula> (1,274)
C9H5ClN4

>  <MolWeight> (1,274)
204.6158

>  <Cat> (1,274)
S6494

>  <Name> (1,274)
CCCP

>  <Synonyms> (1,274)
Carbonyl cyanide m-chlorophenyl hydrazone, Carbonyl cyanide 3-chlorophenylhydrazone

>  <Target> (1,274)
IFN,STING

>  <Form> (1,274)
free base

>  <CAS> (1,274)
555-60-2

>  <URL> (1,274)
http://www.selleck.cn/products/cccp.html

$$$$

csChFnd80/07142514352D

 13 13  0  0  0  0  0  0  0  0999 V2000
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    2.4249    2.8000    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
    3.6373    4.9000    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
    3.6373    2.1000    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
    1.2124    6.3000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,275)
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6-Bromo-2-hydroxy-3-methoxybenzaldehyde

>  <Synonyms> (1,275)
N/A

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IRE1

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free base

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20035-41-0

>  <URL> (1,275)
http://www.selleck.cn/products/6-bromo-2-hydroxy-3-methoxybenzaldehyde.html

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csChFnd80/07142514352D

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>  <Mol_ID> (1,276)
3930

>  <Formula> (1,276)
C24H38N2O4

>  <MolWeight> (1,276)
418.56952

>  <Cat> (1,276)
S6496

>  <Name> (1,276)
Genz-123346 free base

>  <Synonyms> (1,276)
N/A

>  <Target> (1,276)
Prostaglandin Receptor

>  <Form> (1,276)
free base

>  <CAS> (1,276)
491833-30-8

>  <URL> (1,276)
http://www.selleck.cn/products/genz-123346-free-base.html

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csChFnd80/07142514352D

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3931

>  <Formula> (1,277)
C13H13NO3S

>  <MolWeight> (1,277)
263.31222

>  <Cat> (1,277)
S6497

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SMI-16a

>  <Synonyms> (1,277)
N/A

>  <Target> (1,277)
Pim

>  <Form> (1,277)
free base

>  <CAS> (1,277)
587852-28-6

>  <URL> (1,277)
http://www.selleck.cn/products/smi-16a.html

$$$$

csChFnd80/07142514352D

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3932

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C19H14F3N3O3

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T56-LIMKi

>  <Synonyms> (1,278)
N/A

>  <Target> (1,278)
LIM kinase

>  <Form> (1,278)
free base

>  <CAS> (1,278)
924473-59-6

>  <URL> (1,278)
http://www.selleck.cn/products/t56-limki.html

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csChFnd80/07142514352D

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3933

>  <Formula> (1,279)
C16H13ClN4

>  <MolWeight> (1,279)
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>  <Cat> (1,279)
S6499

>  <Name> (1,279)
PF-6260933

>  <Synonyms> (1,279)
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>  <Target> (1,279)
MAP4K

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>  <CAS> (1,279)
1811510-56-1

>  <URL> (1,279)
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M  END
>  <Mol_ID> (1,280)
3934

>  <Formula> (1,280)
C16H13FN2O2

>  <MolWeight> (1,280)
284.2850232

>  <Cat> (1,280)
S6500

>  <Name> (1,280)
KX1-004

>  <Synonyms> (1,280)
N/A

>  <Target> (1,280)
Src

>  <Form> (1,280)
free base

>  <CAS> (1,280)
518058-84-9

>  <URL> (1,280)
http://www.selleck.cn/products/kx1-004.html

$$$$

csChFnd80/07142514352D

 31 36  0  0  0  0  0  0  0  0999 V2000
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 16  6  1  0  0  0  0
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M  END
>  <Mol_ID> (1,281)
3935

>  <Formula> (1,281)
C25H25N3O2S

>  <MolWeight> (1,281)
431.5499

>  <Cat> (1,281)
S6501

>  <Name> (1,281)
NVP 231

>  <Synonyms> (1,281)
N/A

>  <Target> (1,281)
Caspase,Others

>  <Form> (1,281)
free base

>  <CAS> (1,281)
362003-83-6

>  <URL> (1,281)
http://www.selleck.cn/products/nvp-231.html

$$$$

csChFnd80/07142514352D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,282)
3936

>  <Formula> (1,282)
C22H19ClN2O6S

>  <MolWeight> (1,282)
474.91406

>  <Cat> (1,282)
S6503

>  <Name> (1,282)
LX2343

>  <Synonyms> (1,282)
N/A

>  <Target> (1,282)
BACE

>  <Form> (1,282)
free base

>  <CAS> (1,282)
333745-53-2

>  <URL> (1,282)
http://www.selleck.cn/products/lx2343.html

$$$$

csChFnd80/07142514352D

 21 24  0  0  0  0  0  0  0  0999 V2000
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 16  8  1  0  0  0  0
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 13 17  1  0  0  0  0
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M  END
>  <Mol_ID> (1,283)
3938

>  <Formula> (1,283)
C16H15N3O2

>  <MolWeight> (1,283)
281.3092

>  <Cat> (1,283)
S6506

>  <Name> (1,283)
Compound 401

>  <Synonyms> (1,283)
N/A

>  <Target> (1,283)
DNA-PK,mTOR

>  <Form> (1,283)
free base

>  <CAS> (1,283)
168425-64-7

>  <URL> (1,283)
http://www.selleck.cn/products/compound-401.html

$$$$

csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,284)
3940

>  <Formula> (1,284)
C24H26N4O3S

>  <MolWeight> (1,284)
450.55324

>  <Cat> (1,284)
S6508

>  <Name> (1,284)
Mitapivat

>  <Synonyms> (1,284)
AG-348

>  <Target> (1,284)
PKM

>  <Form> (1,284)
free base

>  <CAS> (1,284)
1260075-17-9

>  <URL> (1,284)
http://www.selleck.cn/products/mitapivat.html

$$$$

csChFnd80/07142514352D

 21 22  0  0  0  0  0  0  0  0999 V2000
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    8.4993    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    2.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9309    2.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7157    4.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676    2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9309    4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1440    4.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4464    2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2313    2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4464    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6753    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
  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  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  3  0  0  0  0
 10 15  1  0  0  0  0
 12 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> (1,285)
3941

>  <Formula> (1,285)
C16H12N2O3

>  <MolWeight> (1,285)
280.27808

>  <Cat> (1,285)
S6509

>  <Name> (1,285)
AG 494

>  <Synonyms> (1,285)
N/A

>  <Target> (1,285)
EGFR

>  <Form> (1,285)
free base

>  <CAS> (1,285)
133550-35-3

>  <URL> (1,285)
http://www.selleck.cn/products/ag-494.html

$$$$

csChFnd80/07142514352D

 22 22  0  0  0  0  0  0  0  0999 V2000
   10.0012    2.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2134    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0012    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7852    2.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2134    4.1906    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4344    2.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2141    0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7852    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5628    2.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2134    5.5906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8052    4.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6052    4.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4344    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9989    6.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4157    6.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9989    7.6838    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.4157    7.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2058    8.3806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7855    8.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   11.5535    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.5535    0.0000 Cl  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
  5 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 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
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,286)
3942

>  <Formula> (1,286)
C14H19Cl2N3O2S

>  <MolWeight> (1,286)
364.29056

>  <Cat> (1,286)
S6510

>  <Name> (1,286)
Iso-H7 dihydrochloride

>  <Synonyms> (1,286)
N/A

>  <Target> (1,286)
Phosphorylase

>  <Form> (1,286)
dihydrochloride

>  <CAS> (1,286)
140663-38-3

>  <URL> (1,286)
http://www.selleck.cn/products/iso-h7-dihydrochloride.html

$$$$

csChFnd80/07142514352D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.3124    4.2312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    0.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    2.1312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    3.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    1.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    2.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    2.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    2.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9224    0.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1620    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1257    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3652    2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3471    0.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
 10 11  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
M  END
>  <Mol_ID> (1,287)
3943

>  <Formula> (1,287)
C13H19NO2

>  <MolWeight> (1,287)
221.29546

>  <Cat> (1,287)
S6511

>  <Name> (1,287)
RIPA-56

>  <Synonyms> (1,287)
N/A

>  <Target> (1,287)
RIP kinase

>  <Form> (1,287)
free base

>  <CAS> (1,287)
1956370-21-0

>  <URL> (1,287)
http://www.selleck.cn/products/ripa-56.html

$$$$

csChFnd80/07142514352D

 21 21  0  0  0  0  0  0  0  0999 V2000
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   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
   10.9135    3.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1290    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1290    5.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9151    6.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3415    6.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 N   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  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    1.4000    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
    6.0622    3.5000    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  1  4  2  0  0  0  0
  1  5  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
  9 12  1  0  0  0  0
  3  6  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
 14 20  2  0  0  0  0
 13 14  1  0  0  0  0
  2 13  1  0  0  0  0
  5 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,288)
3944

>  <Formula> (1,288)
C16H23NO4

>  <MolWeight> (1,288)
293.35812

>  <Cat> (1,288)
S6512

>  <Name> (1,288)
Defensamide (MHP)

>  <Synonyms> (1,288)
N/A

>  <Target> (1,288)
SPHK

>  <Form> (1,288)
free base

>  <CAS> (1,288)
1104874-94-3

>  <URL> (1,288)
http://www.selleck.cn/products/defensamide.html

$$$$

csChFnd80/07142514352D

 13 14  0  0  0  0  0  0  0  0999 V2000
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    6.4229    2.3451    0.0000 C   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
    8.8870    2.7353    0.0000 S   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
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   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
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   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  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  3  6  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
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,289)
3947

>  <Formula> (1,289)
C9H6OS3

>  <MolWeight> (1,289)
226.33834

>  <Cat> (1,289)
S6518

>  <Name> (1,289)
Desmethylanethol trithione

>  <Synonyms> (1,289)
ADT-OH

>  <Target> (1,289)
AChR

>  <Form> (1,289)
free base

>  <CAS> (1,289)
18274-81-2

>  <URL> (1,289)
http://www.selleck.cn/products/desmethylanethol-trithione.html

$$$$

csChFnd80/07142514352D

 23 25  0  0  0  0  0  0  0  0999 V2000
    9.6996    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    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
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    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.2000    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
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  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
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 11  2  0  0  0  0
  7 23  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  2  0  0  0  0
 14 18  1  0  0  0  0
 15 21  2  0  0  0  0
 16 23  2  0  0  0  0
 17 20  2  0  0  0  0
 18 22  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,290)
3948

>  <Formula> (1,290)
C16H13FN4O2

>  <MolWeight> (1,290)
312.2984232

>  <Cat> (1,290)
S6519

>  <Name> (1,290)
R112

>  <Synonyms> (1,290)
N/A

>  <Target> (1,290)
Syk

>  <Form> (1,290)
free base

>  <CAS> (1,290)
575474-82-7

>  <URL> (1,290)
http://www.selleck.cn/products/r112.html

$$$$

csChFnd80/07142514352D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2509    1.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548    3.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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free base

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211555-08-7

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http://www.selleck.cn/products/whi-p180.html

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3950

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C16H15N3O2

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281.3092

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S6521

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WHI-P258

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N/A

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JAK

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free base

>  <CAS> (1,292)
21561-09-1

>  <URL> (1,292)
http://www.selleck.cn/products/whi-p258.html

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>  <Mol_ID> (1,293)
3951

>  <Formula> (1,293)
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S6522

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>  <Synonyms> (1,293)
N/A

>  <Target> (1,293)
Phospholipase (e.g. PLA)

>  <Form> (1,293)
free base

>  <CAS> (1,293)
106392-48-7

>  <URL> (1,293)
http://www.selleck.cn/products/st271.html

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csChFnd80/07142514352D

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S6523

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>  <Synonyms> (1,294)
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BCRP,EGFR

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free base

>  <CAS> (1,294)
136831-49-7

>  <URL> (1,294)
http://www.selleck.cn/products/rg14620.html

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>  <Synonyms> (1,295)
JAK2 Inhibitor V, Z3

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JAK

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free base

>  <CAS> (1,295)
195371-52-9

>  <URL> (1,295)
http://www.selleck.cn/products/nsc-42834.html

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Lipase

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free base

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565460-15-3

>  <URL> (1,305)
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S6554

>  <Name> (1,306)
ML365

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N/A

>  <Target> (1,306)
Potassium Channel

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free base

>  <CAS> (1,306)
947914-18-3

>  <URL> (1,306)
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S6555

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AZD2098

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N/A

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CCR

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free base

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566203-88-1

>  <URL> (1,307)
http://www.selleck.cn/products/azd2098.html

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csChFnd80/07142514352D

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free base

>  <CAS> (1,308)
1532593-30-8

>  <URL> (1,308)
http://www.selleck.cn/products/ml355.html

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csChFnd80/07142514352D

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>  <Formula> (1,309)
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>  <CAS> (1,309)
155798-08-6

>  <URL> (1,309)
http://www.selleck.cn/products/4-ibp.html

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free base

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315703-52-7

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1796596-46-7

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1028327-66-3

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1513879-21-4

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111797-22-9

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PI4K

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>  <Formula> (1,317)
C11H7IN2O4

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S6575

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C-176

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N/A

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STING

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free base

>  <CAS> (1,317)
314054-00-7

>  <URL> (1,317)
http://www.selleck.cn/products/c-176-sting-inhibitor.html

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csChFnd80/07142514352D

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C13H12FN5

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PDE

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free base

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101155-02-6

>  <URL> (1,318)
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3982

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C16H16F3N5

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335.3269496

>  <Cat> (1,319)
S6578

>  <Name> (1,319)
Longdaysin

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N/A

>  <Target> (1,319)
Casein Kinase

>  <Form> (1,319)
free base

>  <CAS> (1,319)
1353867-91-0

>  <URL> (1,319)
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38260-01-4

>  <URL> (1,320)
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M  END
>  <Mol_ID> (1,321)
3988

>  <Formula> (1,321)
C15H12ClNO

>  <MolWeight> (1,321)
257.71488

>  <Cat> (1,321)
S6605

>  <Name> (1,321)
AR7

>  <Synonyms> (1,321)
N/A

>  <Target> (1,321)
Retinoid Receptor

>  <Form> (1,321)
free base

>  <CAS> (1,321)
80306-38-3

>  <URL> (1,321)
http://www.selleck.cn/products/ar7.html

$$$$

csChFnd80/07142514352D

 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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 30 31  2  0  0  0  0
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 27 30  1  0  0  0  0
  9 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,322)
3990

>  <Formula> (1,322)
C24H23N3O5

>  <MolWeight> (1,322)
433.45652

>  <Cat> (1,322)
S6609

>  <Name> (1,322)
JZL195

>  <Synonyms> (1,322)
N/A

>  <Target> (1,322)
FAAH,Lipase

>  <Form> (1,322)
free base

>  <CAS> (1,322)
1210004-12-8

>  <URL> (1,322)
http://www.selleck.cn/products/jzl195.html

$$$$

csChFnd80/07142514352D

 32 34  0  0  0  0  0  0  0  0999 V2000
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  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
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  1  7  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 30  2  0  0  0  0
 31 32  1  0  0  0  0
 28 31  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,323)
3991

>  <Formula> (1,323)
C25H35NO5S

>  <MolWeight> (1,323)
461.6141

>  <Cat> (1,323)
S6610

>  <Name> (1,323)
GSK2981278

>  <Synonyms> (1,323)
N/A

>  <Target> (1,323)
ROR

>  <Form> (1,323)
free base

>  <CAS> (1,323)
1474110-21-8

>  <URL> (1,323)
http://www.selleck.cn/products/gsk2981278.html

$$$$

csChFnd80/07142514352D

 10  8  0  0  0  0  0  0  0  0999 V2000
    2.2157    1.6834    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  2  0  0  0  0
  2  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,324)
3993

>  <Formula> (1,324)
C5H11Cl2N3

>  <MolWeight> (1,324)
184.06694

>  <Cat> (1,324)
S6612

>  <Name> (1,324)
Betazole Dihydrochloride

>  <Synonyms> (1,324)
Ametazole Dihydrochloride, 2-(3-Pyrazolyl)ethanamine Dihydrochloride

>  <Target> (1,324)
Histamine Receptor

>  <Form> (1,324)
Dihydrochloride

>  <CAS> (1,324)
138-92-1

>  <URL> (1,324)
http://www.selleck.cn/products/betazole-dihydrochloride.html

$$$$

csChFnd80/07142514352D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,325)
3994

>  <Formula> (1,325)
C9H10O5

>  <MolWeight> (1,325)
198.1727

>  <Cat> (1,325)
S6613

>  <Name> (1,325)
Vanillylmandelic acid

>  <Synonyms> (1,325)
VMA

>  <Target> (1,325)
Others

>  <Form> (1,325)
free base

>  <CAS> (1,325)
55-10-7

>  <URL> (1,325)
http://www.selleck.cn/products/vanillylmandelic-acid.html

$$$$

csChFnd80/07142514352D

 26 28  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
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>  <Target> (1,326)
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>  <Form> (1,326)
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>  <CAS> (1,326)
1919820-28-2

>  <URL> (1,326)
http://www.selleck.cn/products/lti-291.html

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>  <Name> (1,327)
Scriptaid

>  <Synonyms> (1,327)
GCK 1026

>  <Target> (1,327)
HDAC

>  <Form> (1,327)
free base

>  <CAS> (1,327)
287383-59-9

>  <URL> (1,327)
http://selleckchem.com/products/scriptaid.html

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VU 0364439.cdx
csChFnd80/07142514352D

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3998

>  <Formula> (1,328)
C18H13Cl2N3O3S

>  <MolWeight> (1,328)
422.28512

>  <Cat> (1,328)
S8035

>  <Name> (1,328)
VU 0364439

>  <Synonyms> (1,328)
N/A

>  <Target> (1,328)
GluR

>  <Form> (1,328)
Free Base

>  <CAS> (1,328)
1246086-78-1

>  <URL> (1,328)
http://selleckchem.com/products/vu-0364439.html

$$$$
P505-15.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,329)
3999

>  <Formula> (1,329)
C19H24ClN9O

>  <MolWeight> (1,329)
429.90656

>  <Cat> (1,329)
S8032

>  <Name> (1,329)
PRT062607 (P505-15) HCl

>  <Synonyms> (1,329)
BIIB057, PRT-2607

>  <Target> (1,329)
FAK,FLT3,Mixed Lineage Kinase,PAK,Pyk2,Src,Syk

>  <Form> (1,329)
Hydrochloride

>  <CAS> (1,329)
1370261-97-4

>  <URL> (1,329)
http://selleckchem.com/products/prt062607-p505-15-hcl.html

$$$$
p276-00.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,330)
4000

>  <Formula> (1,330)
C21H21Cl2NO5

>  <MolWeight> (1,330)
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>  <Cat> (1,330)
S8058

>  <Name> (1,330)
Riviciclib hydrochloride (P276-00)

>  <Synonyms> (1,330)
N/A

>  <Target> (1,330)
Apoptosis related,CDK

>  <Form> (1,330)
hydrochloride

>  <CAS> (1,330)
920113-03-7

>  <URL> (1,330)
http://selleckchem.com/products/p276-00.html

$$$$
pim inhibitor I(SMI-4a).cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,336)
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>  <Formula> (1,336)
C16H14N2O2

>  <MolWeight> (1,336)
266.29456

>  <Cat> (1,336)
S8024

>  <Name> (1,336)
Tyrphostin AG 1296

>  <Synonyms> (1,336)
AG 1296

>  <Target> (1,336)
Apoptosis related,c-Kit,FGFR,PDGFR

>  <Form> (1,336)
free base

>  <CAS> (1,336)
146535-11-7

>  <URL> (1,336)
http://selleckchem.com/products/tyrphostin-ag-1296-ag-1296.html

$$$$
flt-3 inhibitor I(TCS 359).cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,337)
4012

>  <Formula> (1,337)
C18H20N2O4S

>  <MolWeight> (1,337)
360.4274

>  <Cat> (1,337)
S8023

>  <Name> (1,337)
TCS 359

>  <Synonyms> (1,337)
N/A

>  <Target> (1,337)
FLT3

>  <Form> (1,337)
free base

>  <CAS> (1,337)
301305-73-7

>  <URL> (1,337)
http://selleckchem.com/products/tcs-359.html

$$$$
UPF-1069.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,338)
4014

>  <Formula> (1,338)
C17H13NO3

>  <MolWeight> (1,338)
279.29002

>  <Cat> (1,338)
S8038

>  <Name> (1,338)
UPF 1069

>  <Synonyms> (1,338)
N/A

>  <Target> (1,338)
PARP

>  <Form> (1,338)
free base

>  <CAS> (1,338)
1048371-03-4

>  <URL> (1,338)
http://selleckchem.com/products/upf-1069.html

$$$$
Necrostatin-1.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,339)
4015

>  <Formula> (1,339)
C13H13N3OS

>  <MolWeight> (1,339)
259.32682

>  <Cat> (1,339)
S8037

>  <Name> (1,339)
Necrostatin-1

>  <Synonyms> (1,339)
Nec-1

>  <Target> (1,339)
Apoptosis related,Autophagy,IDO/TDO,RIP kinase,TNF-alpha

>  <Form> (1,339)
free base

>  <CAS> (1,339)
4311-88-0

>  <URL> (1,339)
http://selleckchem.com/products/necrostatin-1.html

$$$$
WY 14643.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,340)
4019

>  <Formula> (1,340)
C14H14ClN3O2S

>  <MolWeight> (1,340)
323.79786

>  <Cat> (1,340)
S8029

>  <Name> (1,340)
WY-14643 (Pirinixic Acid)

>  <Synonyms> (1,340)
NSC 310038

>  <Target> (1,340)
PPAR

>  <Form> (1,340)
free base

>  <CAS> (1,340)
50892-23-4

>  <URL> (1,340)
http://selleckchem.com/products/wy-14643-pirinixic-acid.html

$$$$
GW2580.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,341)
4020

>  <Formula> (1,341)
C20H22N4O3

>  <MolWeight> (1,341)
366.41368

>  <Cat> (1,341)
S8042

>  <Name> (1,341)
GW2580

>  <Synonyms> (1,341)
SC-203877

>  <Target> (1,341)
CSF-1R

>  <Form> (1,341)
free base

>  <CAS> (1,341)
870483-87-7

>  <URL> (1,341)
http://selleckchem.com/products/gw2580.html

$$$$
Butein.cdx
csChFnd80/07142514352D

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EGFR

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free base

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487-52-5

>  <URL> (1,342)
http://selleckchem.com/products/butein.html

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GSK3787.cdx
csChFnd80/07142514352D

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PPAR

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free base

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188591-46-0

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http://selleckchem.com/products/gsk3787.html

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GDC-0349.cdx
csChFnd80/07142514352D

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mTOR

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free base

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1207360-89-1

>  <URL> (1,344)
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$$$$
D-glutamine.cdx
csChFnd80/07142514352D

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free base

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5959-95-5

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http://selleckchem.com/products/D-glutamine.html

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BAY 1895344.cdx
csChFnd80/07142514352D

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ATM/ATR

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1876467-74-1(free base)

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csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,347)
4049

>  <Formula> (1,347)
C21H25ClN2O2

>  <MolWeight> (1,347)
372.8884

>  <Cat> (1,347)
S8483

>  <Name> (1,347)
CBL0137 HCl

>  <Synonyms> (1,347)
CBLC137 HCl, Curaxin 137 HCl

>  <Target> (1,347)
NF-¦ÊB,p53

>  <Form> (1,347)
HCl

>  <CAS> (1,347)
1197397-89-9

>  <URL> (1,347)
http://selleckchem.com/products/cbl0137-cbl-0137.html

$$$$
ONC212.cdx
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M  END
>  <Mol_ID> (1,348)
4050

>  <Formula> (1,348)
C24H23F3N4O

>  <MolWeight> (1,348)
440.4608296

>  <Cat> (1,348)
S8673

>  <Name> (1,348)
ONC212

>  <Synonyms> (1,348)
N/A

>  <Target> (1,348)
GPR

>  <Form> (1,348)
free base

>  <CAS> (1,348)
1807861-48-8

>  <URL> (1,348)
http://selleckchem.com/products/onc212.html

$$$$
BTSA1.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,349)
4052

>  <Formula> (1,349)
C21H14N6OS2

>  <MolWeight> (1,349)
430.50546

>  <Cat> (1,349)
S8650

>  <Name> (1,349)
BTSA1

>  <Synonyms> (1,349)
N/A

>  <Target> (1,349)
Bcl-2

>  <Form> (1,349)
free base

>  <CAS> (1,349)
314761-14-3

>  <URL> (1,349)
http://selleckchem.com/products/btsa1.html

$$$$

csChFnd80/07142514352D

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>  <Mol_ID> (1,350)
4053

>  <Formula> (1,350)
C4H8O3

>  <MolWeight> (1,350)
104.10452

>  <Cat> (1,350)
S1031

>  <Name> (1,350)
3-Hydroxybutyric acid

>  <Synonyms> (1,350)
3-hydroxybutanoic acid, ¦Â-Hydroxybutyric acid, BHB

>  <Target> (1,350)
Others

>  <Form> (1,350)
Free Base

>  <CAS> (1,350)
300-85-6

>  <URL> (1,350)
http://www.selleck.cn/products/3-hydroxybutyric-acid.html

$$$$
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csChFnd80/07142514352D

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>  <Mol_ID> (1,351)
4054

>  <Formula> (1,351)
C12H15Cl2NO

>  <MolWeight> (1,351)
260.1596

>  <Cat> (1,351)
S8072

>  <Name> (1,351)
NSC 405020

>  <Synonyms> (1,351)
N/A

>  <Target> (1,351)
MMP

>  <Form> (1,351)
free base

>  <CAS> (1,351)
7497-07-6

>  <URL> (1,351)
http://selleckchem.com/products/nsc-405020.html

$$$$
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csChFnd80/07142514352D

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>  <Formula> (1,352)
C10H8BrN5OS

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S8056

>  <Name> (1,352)
Lomeguatrib

>  <Synonyms> (1,352)
PaTrin-2

>  <Target> (1,352)
DNA alkylator

>  <Form> (1,352)
free base

>  <CAS> (1,352)
192441-08-0

>  <URL> (1,352)
http://selleckchem.com/products/lomeguatrib.html

$$$$
dynasore .cdx
csChFnd80/07142514352D

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4056

>  <Formula> (1,353)
C18H14N2O4

>  <MolWeight> (1,353)
322.31476

>  <Cat> (1,353)
S8047

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Dynasore

>  <Synonyms> (1,353)
N/A

>  <Target> (1,353)
Autophagy,Dynamin,HSV

>  <Form> (1,353)
free base

>  <CAS> (1,353)
304448-55-3

>  <URL> (1,353)
http://selleckchem.com/products/dynasore.html

$$$$
PluriSln 1(NSC 14613).cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,354)
4057

>  <Formula> (1,354)
C12H11N3O

>  <MolWeight> (1,354)
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S8076

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PluriSIn #1 (NSC 14613)

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N/A

>  <Target> (1,354)
SCD

>  <Form> (1,354)
free base

>  <CAS> (1,354)
91396-88-2

>  <URL> (1,354)
http://selleckchem.com/products/PluriSIn-1-nsc-14613.html

$$$$
RAD51 inhibitor RI-1.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,355)
4058

>  <Formula> (1,355)
C14H11Cl3N2O3

>  <MolWeight> (1,355)
361.60774

>  <Cat> (1,355)
S8077

>  <Name> (1,355)
RI-1

>  <Synonyms> (1,355)
RAD51 inhibitor 1

>  <Target> (1,355)
RAD51

>  <Form> (1,355)
free base

>  <CAS> (1,355)
415713-60-9

>  <URL> (1,355)
http://selleckchem.com/products/ri-1.html

$$$$
bms-345541.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,356)
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>  <Formula> (1,356)
C14H17N5

>  <MolWeight> (1,356)
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>  <Cat> (1,356)
S8044

>  <Name> (1,356)
BMS-345541

>  <Synonyms> (1,356)
N/A

>  <Target> (1,356)
I¦ÊB/IKK

>  <Form> (1,356)
free base

>  <CAS> (1,356)
445430-58-0

>  <URL> (1,356)
http://selleckchem.com/products/bms-345541.html

$$$$
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FLT3,JAK

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>  <CAS> (1,357)
937272-79-2

>  <URL> (1,357)
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csChFnd80/07142514352D

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Optovin

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N/A

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TRP Channel

>  <Form> (1,358)
free base

>  <CAS> (1,358)
348575-88-2

>  <URL> (1,358)
http://selleckchem.com/products/optovin.html

$$$$
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LP-802034

>  <Target> (1,359)
SGLT

>  <Form> (1,359)
free base

>  <CAS> (1,359)
1018899-04-1

>  <URL> (1,359)
http://selleckchem.com/products/sotagliflozin-lx4211.html

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GMX1778 (CHS828)

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Apoptosis related,NAMPT

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free base

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200484-11-3

>  <URL> (1,360)
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>  <Formula> (1,361)
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>  <Target> (1,361)
Guanylate Cyclase

>  <Form> (1,361)
free base

>  <CAS> (1,361)
256376-24-6

>  <URL> (1,361)
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p53

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free base

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803647-40-7

>  <URL> (1,362)
http://selleckchem.com/products/nsc59984.html

$$$$
Z-VAD(OH)-FMK (Caspase Inhibitor VI).cdx
csChFnd80/07142514352D

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Z-VAD(OH)-FMK (Caspase Inhibitor VI)

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N/A

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Caspase

>  <Form> (1,363)
free base

>  <CAS> (1,363)
161401-82-7

>  <URL> (1,363)
http://selleckchem.com/products/z-vad(oh)-fmk.html

$$$$
GlyH-101.cdx
csChFnd80/07142514352D

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GlyH-101

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>  <Target> (1,364)
CFTR

>  <Form> (1,364)
free base

>  <CAS> (1,364)
328541-79-3

>  <URL> (1,364)
http://selleckchem.com/products/glyh-101.html

$$$$
LM-3872.cdx
csChFnd80/07142514352D

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free base

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199666-03-0

>  <URL> (1,365)
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$$$$
Mirin.cdx
csChFnd80/07142514352D

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ATM/ATR

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1198097-97-0

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http://selleckchem.com/products/mirin.html

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SCH58261.cdx
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>  <Cat> (1,367)
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SCH58261

>  <Synonyms> (1,367)
N/A

>  <Target> (1,367)
Adenosine Receptor

>  <Form> (1,367)
free base

>  <CAS> (1,367)
160098-96-4

>  <URL> (1,367)
http://selleckchem.com/products/sch58261.html

$$$$
Daprodustat (GSK1278863).cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,368)
4090

>  <Formula> (1,368)
C19H27N3O6

>  <MolWeight> (1,368)
393.43418

>  <Cat> (1,368)
S8171

>  <Name> (1,368)
Daprodustat (GSK1278863)

>  <Synonyms> (1,368)
N/A

>  <Target> (1,368)
HIF

>  <Form> (1,368)
free base

>  <CAS> (1,368)
960539-70-2

>  <URL> (1,368)
http://selleckchem.com/products/daprodustat.html

$$$$
MS023.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,369)
4091

>  <Formula> (1,369)
C17H25N3O

>  <MolWeight> (1,369)
287.3999

>  <Cat> (1,369)
S8112

>  <Name> (1,369)
MS023

>  <Synonyms> (1,369)
N/A

>  <Target> (1,369)
Histone Methyltransferase,PRMT

>  <Form> (1,369)
free base

>  <CAS> (1,369)
1831110-54-3

>  <URL> (1,369)
http://selleckchem.com/products/ms023.html

$$$$
Wnt agonist 1 HCl.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,370)
4094

>  <Formula> (1,370)
C19H19ClN4O3

>  <MolWeight> (1,370)
386.83216

>  <Cat> (1,370)
S8178

>  <Name> (1,370)
Wnt agonist 1

>  <Synonyms> (1,370)
BML-284 HCL, BML-284 hydrochloride, AMBMP hydrochloride, AMBMP HCL

>  <Target> (1,370)
Wnt/beta-catenin

>  <Form> (1,370)
hydrochloride

>  <CAS> (1,370)
2095432-75-8

>  <URL> (1,370)
http://selleckchem.com/products/wnt-agonist-1.html

$$$$
ON123300.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,371)
4095

>  <Formula> (1,371)
C24H27N7O

>  <MolWeight> (1,371)
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>  <Cat> (1,371)
S8161

>  <Name> (1,371)
ON123300

>  <Synonyms> (1,371)
N/A

>  <Target> (1,371)
AMPK,CDK,c-RET,FGFR,PDGFR,Src

>  <Form> (1,371)
free base

>  <CAS> (1,371)
1357470-29-1

>  <URL> (1,371)
http://selleckchem.com/products/on123300.html

$$$$
PF-06447475.cdx
csChFnd80/07142514352D

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>  <Name> (1,372)
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>  <Synonyms> (1,372)
N/A

>  <Target> (1,372)
LRRK2

>  <Form> (1,372)
free base

>  <CAS> (1,372)
1527473-33-1

>  <URL> (1,372)
http://selleckchem.com/products/pf-06447475.html

$$$$

csChFnd80/07142514352D

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>  <Mol_ID> (1,373)
4097

>  <Formula> (1,373)
C10H8N2O3

>  <MolWeight> (1,373)
204.18212

>  <Cat> (1,373)
S1054

>  <Name> (1,373)
AG99

>  <Synonyms> (1,373)
Tyrphostin 46,Tyrphostin A46,Tyrphostin B40

>  <Target> (1,373)
EGFR

>  <Form> (1,373)
Free Base

>  <CAS> (1,373)
122520-85-8

>  <URL> (1,373)
http://www.selleck.cn/products/ag99.html

$$$$
GSK591 (EPZ015866, GSK3203591).cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,374)
4102

>  <Formula> (1,374)
C22H28N4O2

>  <MolWeight> (1,374)
380.48332

>  <Cat> (1,374)
S8111

>  <Name> (1,374)
GSK591

>  <Synonyms> (1,374)
EPZ015866, GSK3203591

>  <Target> (1,374)
Histone Methyltransferase,PRMT

>  <Form> (1,374)
free base

>  <CAS> (1,374)
1616391-87-7

>  <URL> (1,374)
http://selleckchem.com/products/gsk591-epz015866-gsk3203591.html

$$$$
AS1842856.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,375)
4106

>  <Formula> (1,375)
C18H22FN3O3

>  <MolWeight> (1,375)
347.3839832

>  <Cat> (1,375)
S8222

>  <Name> (1,375)
AS1842856

>  <Synonyms> (1,375)
N/A

>  <Target> (1,375)
Autophagy,FOX

>  <Form> (1,375)
free base

>  <CAS> (1,375)
836620-48-5

>  <URL> (1,375)
http://selleckchem.com/products/as1842856.html

$$$$
SMER28.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,376)
4108

>  <Formula> (1,376)
C11H10BrN3

>  <MolWeight> (1,376)
264.1212

>  <Cat> (1,376)
S8240

>  <Name> (1,376)
SMER28

>  <Synonyms> (1,376)
N/A

>  <Target> (1,376)
Autophagy

>  <Form> (1,376)
free base

>  <CAS> (1,376)
307538-42-7

>  <URL> (1,376)
http://selleckchem.com/products/smer28.html

$$$$
RSL3.cdx
csChFnd80/07142514352D

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1219810-16-8

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KLF

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free base

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1550008-55-3

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http://selleckchem.com/products/ml264.html

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csChFnd80/07142514352D

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C22H26N6O2

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S8124

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BMS-582949

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PS540446

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p38 MAPK

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free base

>  <CAS> (1,379)
623152-17-0

>  <URL> (1,379)
http://selleckchem.com/products/bms-582949.html

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S1P Receptor

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free base

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854107-55-4

>  <URL> (1,380)
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csChFnd80/07142514352D

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472981-92-3

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2098902-68-0

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eIF

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free base

>  <CAS> (1,384)
1821280-29-8

>  <URL> (1,384)
http://selleckchem.com/products/sbi-0640756.html

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BI-78D3

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JNK

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free base

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883065-90-5

>  <URL> (1,385)
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Trifluoromethoxy carbonylcyanide phenylhydrazone, Carbonyl cyanide 4-(trifluoromethoxy)phenylhydrazone

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ATPase,OXPHOS

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free base

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370-86-5

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186611-52-9

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Epigenetic Reader Domain

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1883429-21-7

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c-Met

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free base

>  <CAS> (1,391)
1173699-31-4

>  <URL> (1,391)
http://selleckchem.com/products/amg-337.html

$$$$
ZM241385.cdx
csChFnd80/07142514352D

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ZM241385

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N/A

>  <Target> (1,392)
Adenosine Receptor

>  <Form> (1,392)
free base

>  <CAS> (1,392)
139180-30-6

>  <URL> (1,392)
http://selleckchem.com/products/zm241385.html

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NQDI-1.cdx
csChFnd80/07142514352D

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4130

>  <Formula> (1,393)
C19H13NO4

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NQDI-1

>  <Synonyms> (1,393)
N/A

>  <Target> (1,393)
ASK

>  <Form> (1,393)
free base

>  <CAS> (1,393)
175026-96-7

>  <URL> (1,393)
http://selleckchem.com/products/nqdi-1.html

$$$$
Tubercidin.cdx
csChFnd80/07142514352D

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4131

>  <Formula> (1,394)
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>  <Name> (1,394)
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>  <Synonyms> (1,394)
7-deaza-adenosine

>  <Target> (1,394)
DNA/RNA Synthesis,Fungal

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free base

>  <CAS> (1,394)
69-33-0

>  <URL> (1,394)
http://selleckchem.com/products/tubercidin.html

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IMR-1.cdx
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>  <Formula> (1,395)
C15H15NO5S2

>  <MolWeight> (1,395)
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>  <Cat> (1,395)
S8280

>  <Name> (1,395)
IMR-1

>  <Synonyms> (1,395)
N/A

>  <Target> (1,395)
Notch

>  <Form> (1,395)
free base

>  <CAS> (1,395)
310456-65-6

>  <URL> (1,395)
http://selleckchem.com/products/imr-1.html

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IQ-1.cdx
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S8248

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IQ-1

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N/A

>  <Target> (1,396)
PP2A,Wnt/beta-catenin

>  <Form> (1,396)
free base

>  <CAS> (1,396)
331001-62-8

>  <URL> (1,396)
http://selleckchem.com/products/iq-1.html

$$$$
5-Iodotubercidin.cdx
csChFnd80/07142514352D

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>  <Formula> (1,397)
C11H13IN4O4

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392.14979

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S8314

>  <Name> (1,397)
5-Iodotubercidin

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NSC 113939, 5-ITu

>  <Target> (1,397)
Adenosine Kinase

>  <Form> (1,397)
free base

>  <CAS> (1,397)
24386-93-4

>  <URL> (1,397)
http://selleckchem.com/products/5-iodotubercidin.html

$$$$
CCF642.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,398)
4140

>  <Formula> (1,398)
C15H10N2O4S3

>  <MolWeight> (1,398)
378.4459

>  <Cat> (1,398)
S8281

>  <Name> (1,398)
CCF642

>  <Synonyms> (1,398)
AC1LYELL

>  <Target> (1,398)
PDI

>  <Form> (1,398)
free base

>  <CAS> (1,398)
346640-08-2

>  <URL> (1,398)
http://selleckchem.com/products/ccf642.html

$$$$
7,8-Dihydroxyflavone.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,399)
4141

>  <Formula> (1,399)
C15H10O4

>  <MolWeight> (1,399)
254.2375

>  <Cat> (1,399)
S8319

>  <Name> (1,399)
7,8-Dihydroxyflavone

>  <Synonyms> (1,399)
7,8-DHF

>  <Target> (1,399)
Trk receptor

>  <Form> (1,399)
free base

>  <CAS> (1,399)
38183-03-8

>  <URL> (1,399)
http://selleckchem.com/products/7-8-dihydroxyflavone.html

$$$$
ITSA-1 (ITSA1).cdx
csChFnd80/07142514352D

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4143

>  <Formula> (1,400)
C13H7Cl2N3O

>  <MolWeight> (1,400)
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ITSA-1 (ITSA1)

>  <Synonyms> (1,400)
N/A

>  <Target> (1,400)
HDAC

>  <Form> (1,400)
free base

>  <CAS> (1,400)
200626-61-5

>  <URL> (1,400)
http://selleckchem.com/products/itsa-1-itsa1.html

$$$$
MLR-1023.cdx
csChFnd80/07142514352D

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4144

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C11H10N2O2

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S8321

>  <Name> (1,401)
MLR-1023

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Tolimidone, CP-26154

>  <Target> (1,401)
Src

>  <Form> (1,401)
free base

>  <CAS> (1,401)
41964-07-2

>  <URL> (1,401)
http://selleckchem.com/products/mlr-1023.html

$$$$
LY3023414.cdx
csChFnd80/07142514352D

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1386874-06-1

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http://selleckchem.com/products/ly3023414.html

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ASK

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1448428-04-3

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HSP (HSP90)

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1609402-14-3

>  <URL> (1,404)
http://selleckchem.com/products/ha15.html

$$$$
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csChFnd80/07142514352D

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>  <Formula> (1,406)
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>  <MolWeight> (1,406)
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>  <Cat> (1,406)
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>  <Name> (1,406)
SQ22536

>  <Synonyms> (1,406)
9-(tetrahydrofuran-2-yl)-9h-purin-6-amine

>  <Target> (1,406)
cAMP

>  <Form> (1,406)
free base

>  <CAS> (1,406)
17318-31-9

>  <URL> (1,406)
http://selleckchem.com/products/sq22536.html

$$$$
MK-4101.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,407)
4154

>  <Formula> (1,407)
C24H24F5N5O

>  <MolWeight> (1,407)
493.472276

>  <Cat> (1,407)
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>  <Name> (1,407)
MK-4101

>  <Synonyms> (1,407)
N/A

>  <Target> (1,407)
Hedgehog/Smoothened

>  <Form> (1,407)
free base

>  <CAS> (1,407)
935273-79-3

>  <URL> (1,407)
http://selleckchem.com/products/mk-4101.html

$$$$
VO-Ohpic.cdx
csChFnd80/07142514352D

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4155

>  <Formula> (1,408)
C12H15N2O11V

>  <MolWeight> (1,408)
414.1958

>  <Cat> (1,408)
S8174

>  <Name> (1,408)
VO-Ohpic trihydrate

>  <Synonyms> (1,408)
N/A

>  <Target> (1,408)
PTEN

>  <Form> (1,408)
trihydrate

>  <CAS> (1,408)
476310-60-8

>  <URL> (1,408)
http://selleckchem.com/products/vo-ohpic.html

$$$$
EAI045.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,409)
4156

>  <Formula> (1,409)
C19H14FN3O3S

>  <MolWeight> (1,409)
383.3961632

>  <Cat> (1,409)
S8242

>  <Name> (1,409)
EAI045

>  <Synonyms> (1,409)
N/A

>  <Target> (1,409)
EGFR

>  <Form> (1,409)
free base

>  <CAS> (1,409)
1942114-09-1

>  <URL> (1,409)
http://selleckchem.com/products/eai045.html

$$$$
Shikonin.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,410)
4158

>  <Formula> (1,410)
C16H16O5

>  <MolWeight> (1,410)
288.29524

>  <Cat> (1,410)
S8279

>  <Name> (1,410)
Shikonin (C.I. 75535)

>  <Synonyms> (1,410)
Anchusin, Anchusa acid, Alkanna Red, Isoarnebin 4, NSC 252844

>  <Target> (1,410)
Anti-infection,Chloride Channel,COVID-19,NF-¦ÊB,PKM,Proteasome,TNF-alpha

>  <Form> (1,410)
free base

>  <CAS> (1,410)
54952-43-1

>  <URL> (1,410)
http://selleckchem.com/products/shikonin.html

$$$$
KYA1797K.cdx
csChFnd80/07142514352D

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4159

>  <Formula> (1,411)
C17H11KN2O6S2

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442.50734

>  <Cat> (1,411)
S8327

>  <Name> (1,411)
KYA1797K

>  <Synonyms> (1,411)
N/A

>  <Target> (1,411)
Wnt/beta-catenin

>  <Form> (1,411)
potassium salt

>  <CAS> (1,411)
1956356-56-1

>  <URL> (1,411)
http://selleckchem.com/products/kya1797k.html

$$$$
Necrosulfonamide.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,412)
4160

>  <Formula> (1,412)
C18H15N5O6S2

>  <MolWeight> (1,412)
461.4716

>  <Cat> (1,412)
S8251

>  <Name> (1,412)
Necrosulfonamide

>  <Synonyms> (1,412)
N/A

>  <Target> (1,412)
Mixed Lineage Kinase

>  <Form> (1,412)
free base

>  <CAS> (1,412)
1360614-48-7

>  <URL> (1,412)
http://selleckchem.com/products/necrosulfonamide.html

$$$$
RK-33.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,413)
4161

>  <Formula> (1,413)
C23H20N6O3

>  <MolWeight> (1,413)
428.4433

>  <Cat> (1,413)
S8246

>  <Name> (1,413)
RK-33

>  <Synonyms> (1,413)
N/A

>  <Target> (1,413)
Apoptosis related,DNA/RNA Synthesis

>  <Form> (1,413)
free base

>  <CAS> (1,413)
1070773-09-9

>  <URL> (1,413)
http://selleckchem.com/products/rk-33.html

$$$$
WNK463.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,414)
4162

>  <Formula> (1,414)
C21H24F3N7O2

>  <MolWeight> (1,414)
463.4561696

>  <Cat> (1,414)
S8358

>  <Name> (1,414)
WNK463

>  <Synonyms> (1,414)
N/A

>  <Target> (1,414)
Serine/threonin kinase

>  <Form> (1,414)
free base

>  <CAS> (1,414)
2012607-27-9

>  <URL> (1,414)
http://selleckchem.com/products/wnk463.html

$$$$
CeMMEC13.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,415)
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>  <Formula> (1,415)
C19H16N2O4

>  <MolWeight> (1,415)
336.34134

>  <Cat> (1,415)
S8329

>  <Name> (1,415)
CeMMEC13

>  <Synonyms> (1,415)
N/A

>  <Target> (1,415)
DNA/RNA Synthesis

>  <Form> (1,415)
free base

>  <CAS> (1,415)
1790895-25-8

>  <URL> (1,415)
http://selleckchem.com/products/cemmec13.html

$$$$
RHPS4.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,416)
4164

>  <Formula> (1,416)
C23H20F2N2O4S

>  <MolWeight> (1,416)
458.4777064

>  <Cat> (1,416)
S8118

>  <Name> (1,416)
RHPS 4 methosulfate

>  <Synonyms> (1,416)
NSC714187

>  <Target> (1,416)
Telomerase

>  <Form> (1,416)
methyl sulfate

>  <CAS> (1,416)
390362-78-4

>  <URL> (1,416)
http://selleckchem.com/products/rhps4-nsc714187.html

$$$$
NSC228155.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,417)
4166

>  <Formula> (1,417)
C11H6N4O4S

>  <MolWeight> (1,417)
290.25474

>  <Cat> (1,417)
S8312

>  <Name> (1,417)
NSC228155

>  <Synonyms> (1,417)
N/A

>  <Target> (1,417)
EGFR

>  <Form> (1,417)
free base

>  <CAS> (1,417)
113104-25-9

>  <URL> (1,417)
http://selleckchem.com/products/nsc228155.html

$$$$
ZK756326.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,418)
4168

>  <Formula> (1,418)
C21H30Cl2N2O3

>  <MolWeight> (1,418)
429.3805

>  <Cat> (1,418)
S8324

>  <Name> (1,418)
ZK756326 2HCl

>  <Synonyms> (1,418)
N/A

>  <Target> (1,418)
CCR

>  <Form> (1,418)
Dihydrochloride

>  <CAS> (1,418)
874911-96-3

>  <URL> (1,418)
http://selleckchem.com/products/zk756326.html

$$$$
Deguelin.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,419)
4169

>  <Formula> (1,419)
C23H22O6

>  <MolWeight> (1,419)
394.41718

>  <Cat> (1,419)
S8132

>  <Name> (1,419)
Deguelin

>  <Synonyms> (1,419)
(-)-Deguelin, (-)-cis-Deguelin

>  <Target> (1,419)
Akt,PI3K

>  <Form> (1,419)
free base

>  <CAS> (1,419)
522-17-8

>  <URL> (1,419)
http://selleckchem.com/products/deguelin.html

$$$$
BAW2881 (NVP-BAW2881).cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,420)
4170

>  <Formula> (1,420)
C22H15F3N4O2

>  <MolWeight> (1,420)
424.3753096

>  <Cat> (1,420)
S8189

>  <Name> (1,420)
BAW2881 (NVP-BAW2881)

>  <Synonyms> (1,420)
N/A

>  <Target> (1,420)
c-RET,Raf,VEGFR

>  <Form> (1,420)
free base

>  <CAS> (1,420)
861875-60-7

>  <URL> (1,420)
http://selleckchem.com/products/baw2881-nvp-baw2881.html

$$$$
CPI-637.cdx
csChFnd80/07142514352D

 29 33  0  0  0  0  0  0  0  0999 V2000
    3.0956    6.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 10  2  0  0  0  0
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M  END
>  <Mol_ID> (1,421)
4172

>  <Formula> (1,421)
C22H22N6O

>  <MolWeight> (1,421)
386.44968

>  <Cat> (1,421)
S8190

>  <Name> (1,421)
CPI-637

>  <Synonyms> (1,421)
N/A

>  <Target> (1,421)
Epigenetic Reader Domain,Histone Acetyltransferase

>  <Form> (1,421)
free base

>  <CAS> (1,421)
1884712-47-3

>  <URL> (1,421)
http://selleckchem.com/products/cpi-637.html

$$$$
Pamapimod.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,422)
4173

>  <Formula> (1,422)
C19H20F2N4O4

>  <MolWeight> (1,422)
406.3833064

>  <Cat> (1,422)
S8125

>  <Name> (1,422)
Pamapimod

>  <Synonyms> (1,422)
R-1503,Ro4402257

>  <Target> (1,422)
p38 MAPK

>  <Form> (1,422)
free base

>  <CAS> (1,422)
449811-01-2

>  <URL> (1,422)
http://selleckchem.com/products/pamapimod-r-1503-ro4402257.html

$$$$
Alantolactone.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,423)
4174

>  <Formula> (1,423)
C15H20O2

>  <MolWeight> (1,423)
232.3181

>  <Cat> (1,423)
S8318

>  <Name> (1,423)
Alantolactone

>  <Synonyms> (1,423)
helenin, helenine, Eupatal

>  <Target> (1,423)
TGF-beta/Smad

>  <Form> (1,423)
free base

>  <CAS> (1,423)
546-43-0

>  <URL> (1,423)
http://selleckchem.com/products/alantolactone.html

$$$$
SKL2001.cdx
csChFnd80/07142514352D

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106566-58-9

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BFH 772, BFH-772

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VEGFR

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free base

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890128-81-1

>  <URL> (1,426)
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Estrogen/progestogen Receptor

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1639042-08-2

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537034-17-6

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>  <Name> (1,429)
Rbin-1

>  <Synonyms> (1,429)
Ribozinoindole-1

>  <Target> (1,429)
DNA/RNA Synthesis

>  <Form> (1,429)
free base

>  <CAS> (1,429)
328023-11-6

>  <URL> (1,429)
http://selleckchem.com/products/rbin-1.html

$$$$
YM-58483 (BTP2).cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,430)
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>  <Formula> (1,430)
C15H9F6N5OS

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>  <Cat> (1,430)
S8380

>  <Name> (1,430)
YM-58483 (BTP2)

>  <Synonyms> (1,430)
N/A

>  <Target> (1,430)
Calcium Channel

>  <Form> (1,430)
free base

>  <CAS> (1,430)
223499-30-7

>  <URL> (1,430)
http://selleckchem.com/products/ym-58483-btp2.html

$$$$
BGP-15.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,431)
4188

>  <Formula> (1,431)
C14H24Cl2N4O2

>  <MolWeight> (1,431)
351.27196

>  <Cat> (1,431)
S8370

>  <Name> (1,431)
BGP-15 2HCl

>  <Synonyms> (1,431)
N/A

>  <Target> (1,431)
PARP

>  <Form> (1,431)
dihydrochloride

>  <CAS> (1,431)
66611-37-8

>  <URL> (1,431)
http://selleckchem.com/products/bgp-15.html

$$$$
HPI-4 (Ciliobrevin A).cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,432)
4189

>  <Formula> (1,432)
C17H9Cl2N3O2

>  <MolWeight> (1,432)
358.17826

>  <Cat> (1,432)
S8249

>  <Name> (1,432)
HPI-4 (Ciliobrevin A)

>  <Synonyms> (1,432)
Hedgehog Pathway Inhibitor 4

>  <Target> (1,432)
Hedgehog/Smoothened

>  <Form> (1,432)
free base

>  <CAS> (1,432)
302803-72-1

>  <URL> (1,432)
http://selleckchem.com/products/hpi-4-ciliobrevin-a.html

$$$$
ARRY-380 (ONT-380, Irbinitinib).cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,433)
4190

>  <Formula> (1,433)
C26H24N8O2

>  <MolWeight> (1,433)
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>  <Cat> (1,433)
S8362

>  <Name> (1,433)
Tucatinib

>  <Synonyms> (1,433)
Irbinitinib, ONT-380, ARRY-380

>  <Target> (1,433)
EGFR,HER2

>  <Form> (1,433)
free base

>  <CAS> (1,433)
937263-43-9

>  <URL> (1,433)
http://selleckchem.com/products/arry-380-ont-380.html

$$$$
CPI-455.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,434)
4191

>  <Formula> (1,434)
C16H15ClN4O

>  <MolWeight> (1,434)
314.7695

>  <Cat> (1,434)
S8287

>  <Name> (1,434)
CPI-455 HCl

>  <Synonyms> (1,434)
N/A

>  <Target> (1,434)
Histone Demethylase,JMJD

>  <Form> (1,434)
hydrochloride

>  <CAS> (1,434)
2095432-28-1

>  <URL> (1,434)
https://www.selleckchem.com/products/cpi-455-hcl.html

$$$$
GDC-0084.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,435)
4192

>  <Formula> (1,435)
C18H22N8O2

>  <MolWeight> (1,435)
382.41968

>  <Cat> (1,435)
S8163

>  <Name> (1,435)
Paxalisib (GDC-0084)

>  <Synonyms> (1,435)
RG7666

>  <Target> (1,435)
mTOR,PI3K

>  <Form> (1,435)
free base

>  <CAS> (1,435)
1382979-44-3

>  <URL> (1,435)
http://selleckchem.com/products/gdc-0084.html

$$$$
NS-398 (NS398).cdx
csChFnd80/07142514352D

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  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,436)
4194

>  <Formula> (1,436)
C13H18N2O5S

>  <MolWeight> (1,436)
314.35742

>  <Cat> (1,436)
S8433

>  <Name> (1,436)
NS-398 (NS398)

>  <Synonyms> (1,436)
N-(2-cyclohexyloxy-4-nitrophenyl)methane sulfonamide

>  <Target> (1,436)
COX

>  <Form> (1,436)
free base

>  <CAS> (1,436)
123653-11-2

>  <URL> (1,436)
http://selleckchem.com/products/ns-398-ns398.html

$$$$
ML-7.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,437)
4195

>  <Formula> (1,437)
C15H18ClIN2O2S

>  <MolWeight> (1,437)
452.73809

>  <Cat> (1,437)
S8388

>  <Name> (1,437)
ML-7 HCl

>  <Synonyms> (1,437)
N/A

>  <Target> (1,437)
MLCK,PKA,PKC

>  <Form> (1,437)
hydrochloride

>  <CAS> (1,437)
110448-33-4

>  <URL> (1,437)
http://selleckchem.com/products/ml-7.html

$$$$
Etomoxir (Na salt).cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,438)
4197

>  <Formula> (1,438)
C15H18ClNaO4

>  <MolWeight> (1,438)
320.74379

>  <Cat> (1,438)
S8244

>  <Name> (1,438)
Etomoxir sodium salt

>  <Synonyms> (1,438)
(R)-(+)-Etomoxir sodium salt

>  <Target> (1,438)
Apoptosis related,CPT,Transferase

>  <Form> (1,438)
sodium salt

>  <CAS> (1,438)
828934-41-4

>  <URL> (1,438)
http://selleckchem.com/products/etomoxir-na-salt.html

$$$$
CZ415.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,443)
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>  <Name> (1,443)
XMU-MP-1

>  <Synonyms> (1,443)
N/A

>  <Target> (1,443)
MST

>  <Form> (1,443)
free base

>  <CAS> (1,443)
2061980-01-4

>  <URL> (1,443)
http://selleckchem.com/products/xmu-mp-1.html

$$$$
MS049.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,444)
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>  <Formula> (1,444)
C15H26Cl2N2O

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S8147

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MS049

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N/A

>  <Target> (1,444)
Histone Methyltransferase,PRMT

>  <Form> (1,444)
dihydrochloride

>  <CAS> (1,444)
2095432-59-8

>  <URL> (1,444)
http://selleckchem.com/products/ms049.html

$$$$
CeMMEC1.cdx
csChFnd80/07142514352D

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4206

>  <Formula> (1,445)
C19H17ClN2O4

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372.80228

>  <Cat> (1,445)
S8328

>  <Name> (1,445)
CeMMEC1 HCl

>  <Synonyms> (1,445)
N/A

>  <Target> (1,445)
DNA/RNA Synthesis

>  <Form> (1,445)
hydrochloride

>  <CAS> (1,445)
2095432-53-2

>  <URL> (1,445)
http://selleckchem.com/products/cemmec1.html

$$$$
ZINC00881524 (ROCK inhibitor).cdx
csChFnd80/07142514352D

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4207

>  <Formula> (1,446)
C21H20N2O3S

>  <MolWeight> (1,446)
380.4601

>  <Cat> (1,446)
S8448

>  <Name> (1,446)
ZINC00881524 (ROCK inhibitor)

>  <Synonyms> (1,446)
N/A

>  <Target> (1,446)
ROCK

>  <Form> (1,446)
free base

>  <CAS> (1,446)
557782-81-7

>  <URL> (1,446)
http://selleckchem.com/products/zinc00881524-rock-inhibitor.html

$$$$
AZD3293 (LY3314814).cdx
csChFnd80/07142514352D

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>  <Formula> (1,447)
C26H28N4O

>  <MolWeight> (1,447)
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>  <Cat> (1,447)
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>  <Name> (1,447)
Lanabecestat (AZD3293)

>  <Synonyms> (1,447)
LY3314814

>  <Target> (1,447)
BACE

>  <Form> (1,447)
free base

>  <CAS> (1,447)
1383982-64-6

>  <URL> (1,447)
http://selleckchem.com/products/azd3293-ly3314814.html

$$$$
SRT2183.cdx
csChFnd80/07142514352D

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329689-23-8

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free base

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1265965-22-7

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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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 12  7  1  0  0  0  0
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 10 15  2  0  0  0  0
  9 16  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 22 18  1  0  0  0  0
 16 23  1  0  0  0  0
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 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
M  END
>  <Mol_ID> (1,452)
4215

>  <Formula> (1,452)
C23H17FN6O2

>  <MolWeight> (1,452)
428.4184832

>  <Cat> (1,452)
S8459

>  <Name> (1,452)
TAK-063

>  <Synonyms> (1,452)
Balipodect

>  <Target> (1,452)
PDE

>  <Form> (1,452)
free base

>  <CAS> (1,452)
1238697-26-1

>  <URL> (1,452)
http://selleckchem.com/products/tak-063.html

$$$$
1400W.cdx
csChFnd80/07142514352D

 15 13  0  0  0  0  0  0  0  0999 V2000
   16.2505    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2505    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6753    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6753    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4629    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8878    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1002    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0380    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6132    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4007    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6132    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   20.5611    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   20.5611    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
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  1  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
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,453)
4216

>  <Formula> (1,453)
C10H17Cl2N3

>  <MolWeight> (1,453)
250.16808

>  <Cat> (1,453)
S8337

>  <Name> (1,453)
1400W 2HCl

>  <Synonyms> (1,453)
N-(3-(Aminomethyl)benzyl)acetamidine

>  <Target> (1,453)
NOS

>  <Form> (1,453)
dihydrochloride

>  <CAS> (1,453)
214358-33-5

>  <URL> (1,453)
http://selleckchem.com/products/1400w.html

$$$$
ARQ 092.cdx
csChFnd80/07142514352D

 34 38  0  0  0  0  0  0  0  0999 V2000
    3.6331    8.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    6.8134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    9.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    7.0808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    8.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3075    7.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7075    7.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6226    4.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6099   10.6341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  2  0  0  0  0
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  8 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 15 10  1  0  0  0  0
  2 16  1  0  0  0  0
  7 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
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 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 15 28  1  0  0  0  0
 16 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 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,454)
4217

>  <Formula> (1,454)
C27H25ClN6

>  <MolWeight> (1,454)
468.9806

>  <Cat> (1,454)
S8339

>  <Name> (1,454)
Miransertib (ARQ 092) HCl

>  <Synonyms> (1,454)
Miransertib

>  <Target> (1,454)
Akt

>  <Form> (1,454)
hydrochloride

>  <CAS> (1,454)
1313883-00-9

>  <URL> (1,454)
http://selleckchem.com/products/arq-092.html

$$$$
VPS34 inhibitor 1.cdx
csChFnd80/07142514352D

 29 32  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
    0.0000    4.9000    0.0000 N   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
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9995   10.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995   10.3124    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
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 14  9  1  0  0  0  0
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 27 21  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,455)
4218

>  <Formula> (1,455)
C21H25N7O

>  <MolWeight> (1,455)
391.4695

>  <Cat> (1,455)
S8456

>  <Name> (1,455)
VPS34 inhibitor 1 (Compound 19)

>  <Synonyms> (1,455)
PIK-III analogue

>  <Target> (1,455)
PI3K

>  <Form> (1,455)
free base

>  <CAS> (1,455)
1383716-46-8

>  <URL> (1,455)
http://selleckchem.com/products/vps34-inhibitor-1.html

$$$$
KRIBB11.cdx
csChFnd80/07142514352D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3150    1.2790    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
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  2  7  1  0  0  0  0
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  5  9  1  0  0  0  0
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 13 14  2  0  0  0  0
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 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,456)
4219

>  <Formula> (1,456)
C13H12N6O2

>  <MolWeight> (1,456)
284.27338

>  <Cat> (1,456)
S8402

>  <Name> (1,456)
KRIBB11

>  <Synonyms> (1,456)
N/A

>  <Target> (1,456)
Apoptosis related,HSP (HSP90)

>  <Form> (1,456)
free base

>  <CAS> (1,456)
342639-96-7

>  <URL> (1,456)
http://selleckchem.com/products/kribb11.html

$$$$
Importazole.cdx
csChFnd80/07142514352D

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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
    7.3411    8.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    9.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779   10.7834    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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M  END
>  <Mol_ID> (1,457)
4220

>  <Formula> (1,457)
C20H22N4

>  <MolWeight> (1,457)
318.41548

>  <Cat> (1,457)
S8446

>  <Name> (1,457)
Importazole

>  <Synonyms> (1,457)
N/A

>  <Target> (1,457)
Apoptosis related

>  <Form> (1,457)
free base

>  <CAS> (1,457)
662163-81-7

>  <URL> (1,457)
http://selleckchem.com/products/importazole.html

$$$$
RRx-001.cdx
csChFnd80/07142514352D

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    3.3356    1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290    2.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356    3.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3523    3.3322    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7146    4.6845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4290    3.5547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4290    1.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8290    1.1298    0.0000 Br  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
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  4  8  1  0  0  0  0
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  8  9  2  0  0  0  0
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M  END
>  <Mol_ID> (1,458)
4221

>  <Formula> (1,458)
C5H6BrN3O5

>  <MolWeight> (1,458)
268.02224

>  <Cat> (1,458)
S8405

>  <Name> (1,458)
RRx-001

>  <Synonyms> (1,458)
N/A

>  <Target> (1,458)
Apoptosis related,Dehydrogenase

>  <Form> (1,458)
free base

>  <CAS> (1,458)
925206-65-1

>  <URL> (1,458)
http://selleckchem.com/products/rrx-001.html

$$$$
PNU-74654.cdx
csChFnd80/07142514352D

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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,459)
4222

>  <Formula> (1,459)
C19H16N2O3

>  <MolWeight> (1,459)
320.34194

>  <Cat> (1,459)
S8429

>  <Name> (1,459)
PNU-74654

>  <Synonyms> (1,459)
N/A

>  <Target> (1,459)
Wnt/beta-catenin

>  <Form> (1,459)
free base

>  <CAS> (1,459)
113906-27-7

>  <URL> (1,459)
http://selleckchem.com/products/pnu-74654.html

$$$$
S8275-eFT-508.cdx
csChFnd80/07142514352D

 25 28  0  0  0  0  0  0  0  0999 V2000
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  8  9  1  0  0  0  0
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  7 10  1  0  0  0  0
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 14  7  1  0  0  0  0
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  6 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,460)
4223

>  <Formula> (1,460)
C17H20N6O2

>  <MolWeight> (1,460)
340.3797

>  <Cat> (1,460)
S8275

>  <Name> (1,460)
Tomivosertib (eFT-508)

>  <Synonyms> (1,460)
N/A

>  <Target> (1,460)
eIF,MNK,PD-1/PD-L1

>  <Form> (1,460)
free base

>  <CAS> (1,460)
1849590-01-7

>  <URL> (1,460)
http://selleckchem.com/products/eft-508.html

$$$$
Urokinase inhibitor 1.cdx
csChFnd80/07142514352D

 26 26  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    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
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    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
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,461)
4224

>  <Formula> (1,461)
C14H17Cl2N5O4S

>  <MolWeight> (1,461)
422.28688

>  <Cat> (1,461)
S8457

>  <Name> (1,461)
UK-371804 HCl

>  <Synonyms> (1,461)
UK-371804 HCl

>  <Target> (1,461)
Serine Protease

>  <Form> (1,461)
hydrochloride

>  <CAS> (1,461)
256476-36-5

>  <URL> (1,461)
http://selleckchem.com/products/uk-371804-hcl.html

$$$$
BH3I-1.cdx
csChFnd80/07142514352D

 22 23  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
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M  END
>  <Mol_ID> (1,462)
4225

>  <Formula> (1,462)
C15H14BrNO3S2

>  <MolWeight> (1,462)
400.31056

>  <Cat> (1,462)
S8177

>  <Name> (1,462)
BH3I-1

>  <Synonyms> (1,462)
N/A

>  <Target> (1,462)
Bcl-2

>  <Form> (1,462)
free base

>  <CAS> (1,462)
300817-68-9

>  <URL> (1,462)
http://selleckchem.com/products/bh3i-1.html

$$$$
ONO-4059 (GS-4059).cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,463)
4231

>  <Formula> (1,463)
C25H23ClN6O3

>  <MolWeight> (1,463)
490.94152

>  <Cat> (1,463)
S8166

>  <Name> (1,463)
tirabrutinib(ONO-4059) hydrochloride

>  <Synonyms> (1,463)
GS-4059

>  <Target> (1,463)
BTK

>  <Form> (1,463)
hydrochloride

>  <CAS> (1,463)
1439901-97-9

>  <URL> (1,463)
http://selleckchem.com/products/ono-4059-gs-4059.html

$$$$
S8291 Atractylenolide I.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,464)
4233

>  <Formula> (1,464)
C15H18O2

>  <MolWeight> (1,464)
230.30222

>  <Cat> (1,464)
S8291

>  <Name> (1,464)
Atractylenolide I

>  <Synonyms> (1,464)
N/A

>  <Target> (1,464)
Immunology & Inflammation related

>  <Form> (1,464)
free base

>  <CAS> (1,464)
73069-13-3

>  <URL> (1,464)
http://selleckchem.com/products/atractylenolide-i.html

$$$$
ABBV-075 (Mivebresib).cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,465)
4234

>  <Formula> (1,465)
C22H19F2N3O4S

>  <MolWeight> (1,465)
459.4657664

>  <Cat> (1,465)
S8400

>  <Name> (1,465)
Mivebresib (ABBV-075)

>  <Synonyms> (1,465)
N/A

>  <Target> (1,465)
Apoptosis related,Epigenetic Reader Domain

>  <Form> (1,465)
free base

>  <CAS> (1,465)
1445993-26-9

>  <URL> (1,465)
http://selleckchem.com/products/mivebresib-abbv-075.html

$$$$
Citarinostat (ACY-241).cdx
csChFnd80/07142514352D

 33 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,466)
4235

>  <Formula> (1,466)
C24H26ClN5O3

>  <MolWeight> (1,466)
467.94794

>  <Cat> (1,466)
S8464

>  <Name> (1,466)
Citarinostat (ACY-241)

>  <Synonyms> (1,466)
HDAC-IN-2

>  <Target> (1,466)
HDAC

>  <Form> (1,466)
free base

>  <CAS> (1,466)
1316215-12-9

>  <URL> (1,466)
http://selleckchem.com/products/citarinostat-acy-241.html

$$$$
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E7449.cdx
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free base

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1140964-99-3

>  <URL> (1,468)
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C26H37N5O2

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>  <Target> (1,469)
FGFR

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free base

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704869-38-5

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>  <Mol_ID> (1,471)
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>  <Formula> (1,471)
C22H17N3O

>  <MolWeight> (1,471)
339.38988

>  <Cat> (1,471)
S8434

>  <Name> (1,471)
B02

>  <Synonyms> (1,471)
N/A

>  <Target> (1,471)
DNA/RNA Synthesis

>  <Form> (1,471)
free base

>  <CAS> (1,471)
1290541-46-6

>  <URL> (1,471)
http://selleckchem.com/products/b02.html

$$$$
CC-930.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,472)
4243

>  <Formula> (1,472)
C21H24ClF3N6O2

>  <MolWeight> (1,472)
484.9024696

>  <Cat> (1,472)
S8490

>  <Name> (1,472)
Tanzisertib(CC-930)

>  <Synonyms> (1,472)
JNK-930, JNKI-1

>  <Target> (1,472)
JNK

>  <Form> (1,472)
hydrochloride

>  <CAS> (1,472)
899805-25-5(freebase)

>  <URL> (1,472)
http://selleckchem.com/products/cc-930.html

$$$$
PD-166866.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,473)
4244

>  <Formula> (1,473)
C20H24N6O3

>  <MolWeight> (1,473)
396.44296

>  <Cat> (1,473)
S8493

>  <Name> (1,473)
PD-166866 (PD166866)

>  <Synonyms> (1,473)
N/A

>  <Target> (1,473)
FGFR

>  <Form> (1,473)
free base

>  <CAS> (1,473)
192705-79-6

>  <URL> (1,473)
http://selleckchem.com/products/pd-166866.html

$$$$
10074-G5.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,474)
4245

>  <Formula> (1,474)
C18H12N4O3

>  <MolWeight> (1,474)
332.31288

>  <Cat> (1,474)
S8426

>  <Name> (1,474)
10074-G5

>  <Synonyms> (1,474)
N/A

>  <Target> (1,474)
Myc

>  <Form> (1,474)
free base

>  <CAS> (1,474)
413611-93-5

>  <URL> (1,474)
http://selleckchem.com/products/10074-g5.html

$$$$
LF3.cdx
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Wnt/beta-catenin

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664969-54-4

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http://selleckchem.com/products/lf3.html

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PARP

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free base

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1262417-51-5

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Epigenetic Reader Domain

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free base

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1910124-24-1

>  <URL> (1,477)
http://selleckchem.com/products/gsk6853.html

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GSK180736A (GSK180736)

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GRK

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817194-38-0

>  <URL> (1,478)
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free base

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1224887-10-8

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    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
    1.2124    1.2124    0.0000 S   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
    7.2746    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.1124    0.0000 N   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
    7.5657    1.9430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9580    1.7967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275    3.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.1124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4033    5.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6401    7.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2707    7.5048    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
    0.5124    2.4249    0.0000 O   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
  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
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 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 11 17  1  0  0  0  0
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 23 19  1  0  0  0  0
  7 24  2  0  0  0  0
  7 25  2  0  0  0  0
  7 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,480)
4254

>  <Formula> (1,480)
C17H15N5O3S

>  <MolWeight> (1,480)
369.3977

>  <Cat> (1,480)
S8496

>  <Name> (1,480)
EED226

>  <Synonyms> (1,480)
N/A

>  <Target> (1,480)
Epigenetic Reader Domain,Histone Methyltransferase

>  <Form> (1,480)
free base

>  <CAS> (1,480)
2083627-02-3

>  <URL> (1,480)
http://selleckchem.com/products/eed226.html

$$$$
BAY-876.cdx
csChFnd80/07142514352D

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    8.6453    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6453    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4329    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2205    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4329    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0080    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0080    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0080    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8578    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2205    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9282    8.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4956    9.8544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2597    8.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3185   10.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7108   10.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2802    9.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6726    9.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4955   10.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9260   11.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5337   11.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8878   10.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  2  0  0  0  0
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 31 32  2  0  0  0  0
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 32 35  1  0  0  0  0
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 23 26  1  0  0  0  0
 35 36  3  0  0  0  0
M  END
>  <Mol_ID> (1,481)
4256

>  <Formula> (1,481)
C24H16F4N6O2

>  <MolWeight> (1,481)
496.4164528

>  <Cat> (1,481)
S8452

>  <Name> (1,481)
BAY-876

>  <Synonyms> (1,481)
N/A

>  <Target> (1,481)
GLUT

>  <Form> (1,481)
free base

>  <CAS> (1,481)
1799753-84-6

>  <URL> (1,481)
http://selleckchem.com/products/bay-876.html

$$$$
Cl-amidine.cdx
csChFnd80/07142514352D

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    5.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,482)
4257

>  <Formula> (1,482)
C16H20ClF3N4O4

>  <MolWeight> (1,482)
424.8026096

>  <Cat> (1,482)
S8141

>  <Name> (1,482)
Cl-amidine

>  <Synonyms> (1,482)
N/A

>  <Target> (1,482)
Apoptosis related,Immunology & Inflammation related,PAD

>  <Form> (1,482)
trifluoroacetate

>  <CAS> (1,482)
1043444-18-3

>  <URL> (1,482)
http://selleckchem.com/products/cl-amidine.html

$$$$
YU238259.cdx
csChFnd80/07142514352D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    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
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M  END
>  <Mol_ID> (1,483)
4258

>  <Formula> (1,483)
C22H22ClN3O4S

>  <MolWeight> (1,483)
459.94578

>  <Cat> (1,483)
S8379

>  <Name> (1,483)
YU238259

>  <Synonyms> (1,483)
N/A

>  <Target> (1,483)
DNA-PK

>  <Form> (1,483)
free base

>  <CAS> (1,483)
1943733-16-1

>  <URL> (1,483)
http://selleckchem.com/products/yu238259.html

$$$$
VLX1570.cdx
csChFnd80/07142514352D

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1629268-00-3

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>  <Mol_ID> (1,488)
4265

>  <Formula> (1,488)
C24H18N2O3S

>  <MolWeight> (1,488)
414.47632

>  <Cat> (1,488)
S8427

>  <Name> (1,488)
LTURM34

>  <Synonyms> (1,488)
N/A

>  <Target> (1,488)
DNA-PK

>  <Form> (1,488)
free base

>  <CAS> (1,488)
1879887-96-3

>  <URL> (1,488)
http://selleckchem.com/products/lturm34.html

$$$$
Verubecestat (MK-8931).cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,489)
4266

>  <Formula> (1,489)
C17H17F2N5O3S

>  <MolWeight> (1,489)
409.4103864

>  <Cat> (1,489)
S8564

>  <Name> (1,489)
Verubecestat (MK-8931)

>  <Synonyms> (1,489)
N/A

>  <Target> (1,489)
BACE

>  <Form> (1,489)
free base

>  <CAS> (1,489)
1286770-55-5

>  <URL> (1,489)
http://selleckchem.com/products/verubecestat.html

$$$$
AD80.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,490)
4267

>  <Formula> (1,490)
C22H19F4N7O

>  <MolWeight> (1,490)
473.4261728

>  <Cat> (1,490)
S8518

>  <Name> (1,490)
AD80

>  <Synonyms> (1,490)
N/A

>  <Target> (1,490)
c-RET,S6 Kinase,Src

>  <Form> (1,490)
free base

>  <CAS> (1,490)
1384071-99-1

>  <URL> (1,490)
http://selleckchem.com/products/ad80.html

$$$$
SGC2085.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,491)
4268

>  <Formula> (1,491)
C19H24N2O2

>  <MolWeight> (1,491)
312.40606

>  <Cat> (1,491)
S8340

>  <Name> (1,491)
SGC2085

>  <Synonyms> (1,491)
N/A

>  <Target> (1,491)
Histone Methyltransferase,PRMT

>  <Form> (1,491)
free base

>  <CAS> (1,491)
1821908-48-8

>  <URL> (1,491)
http://selleckchem.com/products/sgc2085.html

$$$$
GDC-0326.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,497)
4278

>  <Formula> (1,497)
C18H17NO5

>  <MolWeight> (1,497)
327.33128

>  <Cat> (1,497)
S8317

>  <Name> (1,497)
3BDO

>  <Synonyms> (1,497)
3-benzyl-5-((2-nitrophenoxy) methyl)-dihydrofuran-2(3H)-one

>  <Target> (1,497)
Apoptosis related,Autophagy,FKBP,mTOR

>  <Form> (1,497)
free base

>  <CAS> (1,497)
890405-51-3

>  <URL> (1,497)
http://selleckchem.com/products/3bdo.html

$$$$
TPX-0005.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,498)
4280

>  <Formula> (1,498)
C18H18FN5O2

>  <MolWeight> (1,498)
355.3662232

>  <Cat> (1,498)
S8583

>  <Name> (1,498)
Repotrectinib (TPX-0005)

>  <Synonyms> (1,498)
N/A

>  <Target> (1,498)
ALK,ROS1,Src,Trk receptor

>  <Form> (1,498)
free base

>  <CAS> (1,498)
1802220-02-5

>  <URL> (1,498)
http://selleckchem.com/products/tpx-0005.html

$$$$
GSK2982772.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,499)
4281

>  <Formula> (1,499)
C20H19N5O3

>  <MolWeight> (1,499)
377.39656

>  <Cat> (1,499)
S8484

>  <Name> (1,499)
GSK2982772

>  <Synonyms> (1,499)
N/A

>  <Target> (1,499)
RIP kinase,TNF-alpha

>  <Form> (1,499)
free base

>  <CAS> (1,499)
1622848-92-3

>  <URL> (1,499)
http://selleckchem.com/products/gsk2982772.html

$$$$
SF2523.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,500)
4283

>  <Formula> (1,500)
C19H17NO5S

>  <MolWeight> (1,500)
371.40698

>  <Cat> (1,500)
S8589

>  <Name> (1,500)
SF2523

>  <Synonyms> (1,500)
N/A

>  <Target> (1,500)
DNA-PK,Epigenetic Reader Domain,mTOR,PI3K

>  <Form> (1,500)
free base

>  <CAS> (1,500)
1174428-47-7

>  <URL> (1,500)
http://selleckchem.com/products/sf2523.html

$$$$
8-OH-DPAT (8-Hydroxy-DPAT).cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,501)
4285

>  <Formula> (1,501)
C16H25NO

>  <MolWeight> (1,501)
247.3758

>  <Cat> (1,501)
S8447

>  <Name> (1,501)
8-OH-DPAT (8-Hydroxy-DPAT)

>  <Synonyms> (1,501)
N/A

>  <Target> (1,501)
5-HT Receptor

>  <Form> (1,501)
free base

>  <CAS> (1,501)
78950-78-4

>  <URL> (1,501)
http://selleckchem.com/products/8-oh-dpat-8-hydroxy-dpat.html

$$$$
LM-5005.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,502)
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>  <Formula> (1,502)
C25H31N5O4

>  <MolWeight> (1,502)
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>  <Cat> (1,502)
S8305

>  <Name> (1,502)
TRC051384

>  <Synonyms> (1,502)
N/A

>  <Target> (1,502)
HSP (HSP90)

>  <Form> (1,502)
free base

>  <CAS> (1,502)
867164-40-7

>  <URL> (1,502)
http://selleckchem.com/products/trc051384.html

$$$$
PF-06273340.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,503)
4289

>  <Formula> (1,503)
C23H22ClN7O3

>  <MolWeight> (1,503)
479.91888

>  <Cat> (1,503)
S8407

>  <Name> (1,503)
PF-06273340

>  <Synonyms> (1,503)
N/A

>  <Target> (1,503)
Trk receptor

>  <Form> (1,503)
free base

>  <CAS> (1,503)
1402438-74-7

>  <URL> (1,503)
http://selleckchem.com/products/pf-06273340.html

$$$$
FX1.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,504)
4290

>  <Formula> (1,504)
C14H9ClN2O4S2

>  <MolWeight> (1,504)
368.81526

>  <Cat> (1,504)
S8591

>  <Name> (1,504)
FX1

>  <Synonyms> (1,504)
N/A

>  <Target> (1,504)
Apoptosis related,Bcl-6

>  <Form> (1,504)
free base

>  <CAS> (1,504)
1426138-42-2

>  <URL> (1,504)
http://selleckchem.com/products/fx1.html

$$$$
GSK'872 (GSK2399872A).cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,505)
4292

>  <Formula> (1,505)
C19H17N3O2S2

>  <MolWeight> (1,505)
383.48718

>  <Cat> (1,505)
S8465

>  <Name> (1,505)
GSK'872 (GSK2399872A)

>  <Synonyms> (1,505)
N/A

>  <Target> (1,505)
RIP kinase

>  <Form> (1,505)
free base

>  <CAS> (1,505)
1346546-69-7

>  <URL> (1,505)
http://selleckchem.com/products/GSK872-GSK2399872A.html

$$$$
TAK-117 (INK-1117,MLN-1117 ).cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,506)
4293

>  <Formula> (1,506)
C19H17N5O3

>  <MolWeight> (1,506)
363.36998

>  <Cat> (1,506)
S8581

>  <Name> (1,506)
Serabelisib (TAK-117)

>  <Synonyms> (1,506)
INK-1117, MLN-1117

>  <Target> (1,506)
PI3K

>  <Form> (1,506)
free base

>  <CAS> (1,506)
1268454-23-4

>  <URL> (1,506)
http://selleckchem.com/products/tak-117-ink-1117-mln-1117.html

$$$$
¦Á-cyano-4-hydroxycinnamic acid(¦Á-CHCA).cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,507)
4294

>  <Formula> (1,507)
C10H7NO3

>  <MolWeight> (1,507)
189.16748

>  <Cat> (1,507)
S8612

>  <Name> (1,507)
¦Á-cyano-4-hydroxycinnamic acid(¦Á-CHCA)

>  <Synonyms> (1,507)
N/A

>  <Target> (1,507)
MCT

>  <Form> (1,507)
free base

>  <CAS> (1,507)
28166-41-8

>  <URL> (1,507)
http://selleckchem.com/products/alpha-cyano-4-hydroxycinnamic-acid-alpha-chca.html

$$$$
HJC0152.cdx
csChFnd80/07142514352D

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    2.4249    4.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,508)
4297

>  <Formula> (1,508)
C15H14Cl3N3O4

>  <MolWeight> (1,508)
406.64836

>  <Cat> (1,508)
S8561

>  <Name> (1,508)
HJC0152

>  <Synonyms> (1,508)
N/A

>  <Target> (1,508)
STAT

>  <Form> (1,508)
hydrochloride

>  <CAS> (1,508)
1420290-99-8

>  <URL> (1,508)
http://selleckchem.com/products/hjc0152.html

$$$$
Autophinib.cdx
csChFnd80/07142514352D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,509)
4298

>  <Formula> (1,509)
C14H11ClN6O3

>  <MolWeight> (1,509)
346.72854

>  <Cat> (1,509)
S8596

>  <Name> (1,509)
Autophinib

>  <Synonyms> (1,509)
N/A

>  <Target> (1,509)
Autophagy,PI3K

>  <Form> (1,509)
free base

>  <CAS> (1,509)
1644443-47-9

>  <URL> (1,509)
http://selleckchem.com/products/autophinib.html

$$$$
LW 6.cdx
csChFnd80/07142514352D

 32 36  0  0  0  0  0  0  0  0999 V2000
    4.9683    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,510)
4300

>  <Formula> (1,510)
C26H29NO5

>  <MolWeight> (1,510)
435.51216

>  <Cat> (1,510)
S8441

>  <Name> (1,510)
LW 6

>  <Synonyms> (1,510)
CAY10585, AC1-001

>  <Target> (1,510)
HIF

>  <Form> (1,510)
free base

>  <CAS> (1,510)
934593-90-5

>  <URL> (1,510)
http://selleckchem.com/products/lw-6.html

$$$$

csChFnd80/07142514352D

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LRRK2

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1191911-26-8

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Histamine Receptor

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PERK

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932986-18-0

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3-(1H-1,2,3-triazol-4-yl) pyridine

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120241-79-4

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PF-6726304

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EZH1/2,Histone Methyltransferase

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M  END
>  <Mol_ID> (1,516)
4311

>  <Formula> (1,516)
C24H27N3O2

>  <MolWeight> (1,516)
389.49008

>  <Cat> (1,516)
S8420

>  <Name> (1,516)
R-IMPP

>  <Synonyms> (1,516)
N/A

>  <Target> (1,516)
PCSK9

>  <Form> (1,516)
free base

>  <CAS> (1,516)
2133832-83-2

>  <URL> (1,516)
http://selleckchem.com/products/r-impp.html

$$$$
Chk2 Inhibitor II (BML-277).cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,517)
4312

>  <Formula> (1,517)
C20H14ClN3O2

>  <MolWeight> (1,517)
363.79706

>  <Cat> (1,517)
S8632

>  <Name> (1,517)
Chk2 Inhibitor II (BML-277)

>  <Synonyms> (1,517)
N/A

>  <Target> (1,517)
Apoptosis related,Chk

>  <Form> (1,517)
free base

>  <CAS> (1,517)
516480-79-8

>  <URL> (1,517)
http://selleckchem.com/products/chk2-inhibitor-2-bml-277.html

$$$$
LY3214996.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,518)
4313

>  <Formula> (1,518)
C22H27N7O2S

>  <MolWeight> (1,518)
453.56048

>  <Cat> (1,518)
S8534

>  <Name> (1,518)
Temuterkib (LY3214996)

>  <Synonyms> (1,518)
N/A

>  <Target> (1,518)
ERK

>  <Form> (1,518)
free base

>  <CAS> (1,518)
1951483-29-6

>  <URL> (1,518)
http://selleckchem.com/products/ly3214996.html

$$$$
CPI-444.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,519)
4314

>  <Formula> (1,519)
C16H12FN5O

>  <MolWeight> (1,519)
309.2977832

>  <Cat> (1,519)
S8575

>  <Name> (1,519)
A2AR antagonist 1

>  <Synonyms> (1,519)
N/A

>  <Target> (1,519)
Adenosine Receptor

>  <Form> (1,519)
free base

>  <CAS> (1,519)
443103-97-7

>  <URL> (1,519)
http://selleckchem.com/products/a2ar-antagonist-1.html

$$$$
ACSS2 inhibitor.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,520)
4315

>  <Formula> (1,520)
C20H18N4O2S2

>  <MolWeight> (1,520)
410.51252

>  <Cat> (1,520)
S8588

>  <Name> (1,520)
ACSS2 inhibitor

>  <Synonyms> (1,520)
N/A

>  <Target> (1,520)
ACSS2,RSV

>  <Form> (1,520)
free base

>  <CAS> (1,520)
508186-14-9

>  <URL> (1,520)
http://selleckchem.com/products/acss2-inhibitor.html

$$$$
PF-06409577.cdx
csChFnd80/07142514352D

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AMPK

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free base

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1467057-23-3

>  <URL> (1,521)
http://selleckchem.com/products/pf-06409577.html

$$$$
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csChFnd80/07142514352D

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CCG-203971

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>  <Target> (1,522)
Rho

>  <Form> (1,522)
free base

>  <CAS> (1,522)
1443437-74-8

>  <URL> (1,522)
http://selleckchem.com/products/ccg-203971.html

$$$$
Reparixin(Repertaxin).cdx
csChFnd80/07142514352D

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>  <Formula> (1,523)
C14H21NO3S

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Reparixin (Repertaxin)

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DF 1681Y

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CXCR

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free base

>  <CAS> (1,523)
266359-83-5

>  <URL> (1,523)
http://selleckchem.com/products/reparixin-repertaxin.html

$$$$
MKC-3946.cdx
csChFnd80/07142514352D

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4320

>  <Formula> (1,524)
C21H20N2O3S

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>  <Cat> (1,524)
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>  <Name> (1,524)
MKC-3946

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IRE1

>  <Form> (1,524)
free base

>  <CAS> (1,524)
1093119-54-0

>  <URL> (1,524)
http://selleckchem.com/products/mkc-3946.html

$$$$
Diphenyleneiodonium chloride (DPI).cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,525)
4321

>  <Formula> (1,525)
C12H8ClI

>  <MolWeight> (1,525)
314.54939

>  <Cat> (1,525)
S8639

>  <Name> (1,525)
Diphenyleneiodonium chloride (DPI)

>  <Synonyms> (1,525)
N/A

>  <Target> (1,525)
NADPH-oxidase,NOS,ROS,TRP Channel

>  <Form> (1,525)
chloride

>  <CAS> (1,525)
4673-26-1

>  <URL> (1,525)
http://selleckchem.com/products/diphenyleneiodonium-chloride-dpi.html

$$$$
GNF-6231.cdx
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IRAK4-IN-2

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N/A

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IL Receptor,IRAK,TLR

>  <Form> (1,530)
free base

>  <CAS> (1,530)
1801343-74-7

>  <URL> (1,530)
https://www.selleckchem.com/products/irak4-in-2.html

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PF-06840003.cdx
csChFnd80/07142514352D

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C12H9FN2O2

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232.2104632

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S8657

>  <Name> (1,531)
PF-06840003

>  <Synonyms> (1,531)
EOS200271

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IDO/TDO

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free base

>  <CAS> (1,531)
198474-05-4

>  <URL> (1,531)
http://selleckchem.com/products/pf-06840003.html

$$$$
GSK3326595 (EPZ015938).cdx
csChFnd80/07142514352D

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4330

>  <Formula> (1,532)
C24H32N6O3

>  <MolWeight> (1,532)
452.54928

>  <Cat> (1,532)
S8664

>  <Name> (1,532)
Pemrametostat (GSK3326595)

>  <Synonyms> (1,532)
EPZ015938

>  <Target> (1,532)
Histone Methyltransferase,PRMT

>  <Form> (1,532)
free base

>  <CAS> (1,532)
1616392-22-3

>  <URL> (1,532)
http://selleckchem.com/products/gsk3326595-epz015938.html

$$$$
Adenosine Dialdehyde (ADOX).cdx
csChFnd80/07142514352D

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4331

>  <Formula> (1,533)
C10H11N5O4

>  <MolWeight> (1,533)
265.22544

>  <Cat> (1,533)
S8608

>  <Name> (1,533)
Adenosine Dialdehyde (ADOX)

>  <Synonyms> (1,533)
N/A

>  <Target> (1,533)
SAM MTase,Transferase

>  <Form> (1,533)
free base

>  <CAS> (1,533)
34240-05-6

>  <URL> (1,533)
http://selleckchem.com/products/adenosine-dialdehyde-adox.html

$$$$
iCRT3.cdx
csChFnd80/07142514352D

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4332

>  <Formula> (1,534)
C23H26N2O2S

>  <MolWeight> (1,534)
394.52974

>  <Cat> (1,534)
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>  <Name> (1,534)
iCRT3

>  <Synonyms> (1,534)
N/A

>  <Target> (1,534)
Wnt/beta-catenin

>  <Form> (1,534)
free base

>  <CAS> (1,534)
901751-47-1

>  <URL> (1,534)
http://selleckchem.com/products/icrt3.html

$$$$
OSS_128167.cdx
csChFnd80/07142514352D

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>  <Synonyms> (1,535)
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>  <Target> (1,535)
HBV,Sirtuin

>  <Form> (1,535)
free base

>  <CAS> (1,535)
887686-02-4

>  <URL> (1,535)
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Takinib.cdx
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C18H18N4O2

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>  <Cat> (1,536)
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>  <Name> (1,536)
Takinib (EDHS-206)

>  <Synonyms> (1,536)
EDHS-206

>  <Target> (1,536)
Apoptosis related,IRAK,TAK1

>  <Form> (1,536)
free base

>  <CAS> (1,536)
1111556-37-6

>  <URL> (1,536)
http://selleckchem.com/products/takinib.html

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>  <Cat> (1,537)
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>  <Name> (1,537)
CA3 (CIL56)

>  <Synonyms> (1,537)
N/A

>  <Target> (1,537)
Ferroptosis,ROS,TEAD,YAP

>  <Form> (1,537)
free base

>  <CAS> (1,537)
300802-28-2

>  <URL> (1,537)
http://selleckchem.com/products/ca3.html

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>  <Formula> (1,538)
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>  <Name> (1,538)
LLY-284

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N/A

>  <Target> (1,538)
PRMT

>  <Form> (1,538)
free base

>  <CAS> (1,538)
2226515-75-7

>  <URL> (1,538)
https://www.selleckchem.com/products/lly-284.html

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>  <Name> (1,539)
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>  <Target> (1,539)
JAK

>  <Form> (1,539)
free base

>  <CAS> (1,539)
1792180-81-4

>  <URL> (1,539)
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ML204

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N/A

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TRP Channel

>  <Form> (1,540)
free base

>  <CAS> (1,540)
5465-86-1

>  <URL> (1,540)
http://selleckchem.com/products/ml204.html

$$$$
2-D08.cdx
csChFnd80/07142514352D

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S8696

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2-D08

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2',3',4'-trihydroxy flavone

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SUMO

>  <Form> (1,541)
free base

>  <CAS> (1,541)
144707-18-6

>  <URL> (1,541)
http://selleckchem.com/products/2-d08.html

$$$$
SHP099.cdx
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4346

>  <Formula> (1,542)
C16H20Cl3N5

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>  <Cat> (1,542)
S8278

>  <Name> (1,542)
SHP099 HCl

>  <Synonyms> (1,542)
N/A

>  <Target> (1,542)
phosphatase

>  <Form> (1,542)
Dihydrochloride

>  <CAS> (1,542)
2200214-93-1

>  <URL> (1,542)
http://selleckchem.com/products/shp099-dihydrochloride.html

$$$$
SR-18292.cdx
csChFnd80/07142514352D

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>  <Formula> (1,543)
C23H30N2O2

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366.4965

>  <Cat> (1,543)
S8528

>  <Name> (1,543)
SR-18292

>  <Synonyms> (1,543)
N/A

>  <Target> (1,543)
PGC-1¦Á

>  <Form> (1,543)
free base

>  <CAS> (1,543)
2095432-55-4

>  <URL> (1,543)
http://selleckchem.com/products/sr-18292.html

$$$$
IWP-O1.cdx
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IWP-O1

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>  <Target> (1,544)
PORCN

>  <Form> (1,544)
free base

>  <CAS> (1,544)
2074607-48-8

>  <URL> (1,544)
http://selleckchem.com/products/iwp-O1.html

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M  END
>  <Mol_ID> (1,545)
4349

>  <Formula> (1,545)
C24H25N5O3

>  <MolWeight> (1,545)
431.487

>  <Cat> (1,545)
S8542

>  <Name> (1,545)
Btk inhibitor 2

>  <Synonyms> (1,545)
N/A

>  <Target> (1,545)
BTK

>  <Form> (1,545)
free base

>  <CAS> (1,545)
1558036-85-3

>  <URL> (1,545)
http://selleckchem.com/products/btk-inhibitor-2.html

$$$$
Skp2 inhibitor C1 (SKPin C1).cdx
csChFnd80/07142514352D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.9401    3.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,546)
4351

>  <Formula> (1,546)
C18H13BrN2O4S2

>  <MolWeight> (1,546)
465.34082

>  <Cat> (1,546)
S8652

>  <Name> (1,546)
Skp2 inhibitor C1 (SKPin C1)

>  <Synonyms> (1,546)
N/A

>  <Target> (1,546)
E3 Ligase

>  <Form> (1,546)
free base/salt 

>  <CAS> (1,546)
432001-69-9

>  <URL> (1,546)
http://selleckchem.com/products/skp2-inhibitor-c1-skpin-c1.html

$$$$
Asciminib(ABL001).cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,547)
4355

>  <Formula> (1,547)
C20H18ClF2N5O3

>  <MolWeight> (1,547)
449.8384264

>  <Cat> (1,547)
S8555

>  <Name> (1,547)
Asciminib (ABL001)

>  <Synonyms> (1,547)
N/A

>  <Target> (1,547)
Bcr-Abl

>  <Form> (1,547)
free base

>  <CAS> (1,547)
1492952-76-7

>  <URL> (1,547)
http://selleckchem.com/products/asciminib-abl001.html

$$$$
Tenalisib (RP6530).cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,548)
4356

>  <Formula> (1,548)
C23H18FN5O2

>  <MolWeight> (1,548)
415.4197232

>  <Cat> (1,548)
S8672

>  <Name> (1,548)
Tenalisib (RP6530)

>  <Synonyms> (1,548)
N/A

>  <Target> (1,548)
PI3K

>  <Form> (1,548)
free base

>  <CAS> (1,548)
1639417-53-0

>  <URL> (1,548)
http://selleckchem.com/products/tenalisib-rp6530.html

$$$$
AS1517499.cdx
csChFnd80/07142514352D

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CFTR

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1654725-02-6

>  <URL> (1,550)
http://selleckchem.com/products/glpg1837.html

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Angiotensin Receptor

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salt

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877636-42-5

>  <URL> (1,551)
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 18 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,553)
4373

>  <Formula> (1,553)
C25H19N3O4

>  <MolWeight> (1,553)
425.43606

>  <Cat> (1,553)
S8694

>  <Name> (1,553)
CID16020046

>  <Synonyms> (1,553)
C390-0219

>  <Target> (1,553)
Cannabinoid Receptor

>  <Form> (1,553)
free base

>  <CAS> (1,553)
834903-43-4

>  <URL> (1,553)
https://www.selleckchem.com/products/cid16020046.html

$$$$
CCT245737.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,554)
4374

>  <Formula> (1,554)
C16H16F3N7O

>  <MolWeight> (1,554)
379.3397496

>  <Cat> (1,554)
S8253

>  <Name> (1,554)
CCT245737

>  <Synonyms> (1,554)
SRA737, PNT-737

>  <Target> (1,554)
Chk

>  <Form> (1,554)
free base

>  <CAS> (1,554)
1489389-18-5

>  <URL> (1,554)
http://selleckchem.com/products/cct245737.html

$$$$
S9330 6-Hydroxy-4-methylcoumarin.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,555)
4377

>  <Formula> (1,555)
C10H8O3

>  <MolWeight> (1,555)
176.16872

>  <Cat> (1,555)
S9330

>  <Name> (1,555)
6-Hydroxy-4-methylcoumarin

>  <Target> (1,555)
Others

>  <Form> (1,555)
free base

>  <CAS> (1,555)
2373-31-1

>  <URL> (1,555)
https://www.selleckchem.com/products/6-hydroxy-4-methylcoumarin.html

$$$$
S9336 Ethyl Coumarin-3-carboxylate.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,556)
4378

>  <Formula> (1,556)
C12H10O4

>  <MolWeight> (1,556)
218.2054

>  <Cat> (1,556)
S9336

>  <Name> (1,556)
Ethyl Coumarin-3-carboxylate

>  <Target> (1,556)
Others

>  <Form> (1,556)
free base

>  <CAS> (1,556)
1846-76-0

>  <URL> (1,556)
https://www.selleckchem.com/products/ethyl-coumarin-3-carboxylate.html

$$$$
S9337 Ethyl vanillin acetate.cdx
csChFnd80/07142514352D

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    4.8536    4.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,557)
4379

>  <Formula> (1,557)
C11H12O4

>  <MolWeight> (1,557)
208.21058

>  <Cat> (1,557)
S9337

>  <Name> (1,557)
Ethyl vanillin acetate

>  <Target> (1,557)
Others

>  <Form> (1,557)
free base

>  <CAS> (1,557)
72207-94-4

>  <URL> (1,557)
https://www.selleckchem.com/products/ethyl-vanillin-acetate.html

$$$$
S9340 Bz-RS-ISer(3-Ph)-Ome.cdx
csChFnd80/07142514352D

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 21 18  1  0  0  0  0
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 22 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,558)
4380

>  <Formula> (1,558)
C17H17NO4

>  <MolWeight> (1,558)
299.32118

>  <Cat> (1,558)
S9340

>  <Name> (1,558)
Bz-RS-ISer(3-Ph)-Ome

>  <Target> (1,558)
Others

>  <Form> (1,558)
free base

>  <CAS> (1,558)
32981-85-4

>  <URL> (1,558)
https://www.selleckchem.com/products/bz-rs-iser-3-ph-ome.html

$$$$
S9343 Sequoyitol.cdx
csChFnd80/07142514352D

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  5 11  1  1  0  0  0
  7 12  1  1  0  0  0
  7 10  1  0  0  0  0
 10 13  1  1  0  0  0
M  END
>  <Mol_ID> (1,559)
4381

>  <Formula> (1,559)
C7H14O6

>  <MolWeight> (1,559)
194.18246

>  <Cat> (1,559)
S9343

>  <Name> (1,559)
Sequoyitol

>  <Target> (1,559)
Others

>  <Form> (1,559)
free base

>  <CAS> (1,559)
523-92-2

>  <URL> (1,559)
https://www.selleckchem.com/products/sequoyitol.html

$$$$
S9350 Ethyl 4-Methoxycinnamate.cdx
csChFnd80/07142514352D

 15 15  0  0  0  0  0  0  0  0999 V2000
    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
    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
    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
    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
    8.4870    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
    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 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
  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
  7 12  1  0  0  0  0
 14 15  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,560)
4384

>  <Formula> (1,560)
C12H14O3

>  <MolWeight> (1,560)
206.23776

>  <Cat> (1,560)
S9350

>  <Name> (1,560)
Ethyl 4-Methoxycinnamate

>  <Synonyms> (1,560)
Ethyl p-methoxycinnamate, 4-Methoxycinnamic Acid Ethyl Ester, Ethyl methoxycinnamate, Ethyl para-methoxycinnamate

>  <Target> (1,560)
Fungal

>  <Form> (1,560)
free base

>  <CAS> (1,560)
24393-56-4

>  <URL> (1,560)
https://www.selleckchem.com/products/ethyl-4-methoxycinnamate.html

$$$$
S9360 4-Hydroxyquinazoline.cdx
csChFnd80/07142514352D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.4335    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    2.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    2.0758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    4.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0758    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
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,561)
4386

>  <Formula> (1,561)
C8H6N2O

>  <MolWeight> (1,561)
146.14604

>  <Cat> (1,561)
S9360

>  <Name> (1,561)
4-Hydroxyquinazoline

>  <Synonyms> (1,561)
Quinazolin-4-ol, 4-Quinazolinol

>  <Target> (1,561)
PARP

>  <Form> (1,561)
free base

>  <CAS> (1,561)
491-36-1

>  <URL> (1,561)
https://www.selleckchem.com/products/4-hydroxyquinazoline-.html

$$$$
S9361 Coumarin-3-carboxylic acid.cdx
csChFnd80/07142514352D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4354    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    0.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0519    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741    2.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595    4.1796    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  2  0  0  0  0
  5  9  1  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 10  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,562)
4387

>  <Formula> (1,562)
C10H6O4

>  <MolWeight> (1,562)
190.15224

>  <Cat> (1,562)
S9361

>  <Name> (1,562)
Coumarin-3-carboxylic acid

>  <Target> (1,562)
Others

>  <Form> (1,562)
free base

>  <CAS> (1,562)
531-81-7

>  <URL> (1,562)
https://www.selleckchem.com/products/coumarin-3-carboxylic-acid.html

$$$$
S9362 1-Naphthaleneacetic acid.cdx
csChFnd80/07142514352D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7001    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
    2.4249    0.7001    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    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.1999    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
  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
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,563)
4388

>  <Formula> (1,563)
C12H10O2

>  <MolWeight> (1,563)
186.2066

>  <Cat> (1,563)
S9362

>  <Name> (1,563)
1-Naphthaleneacetic acid

>  <Synonyms> (1,563)
¦Á-Naphthaleneacetic acid

>  <Target> (1,563)
Others

>  <Form> (1,563)
free base

>  <CAS> (1,563)
86-87-3

>  <URL> (1,563)
https://www.selleckchem.com/products/1-naphthaleneacetic-acid.html

$$$$
S9364 6-Hydroxycoumarin.cdx
csChFnd80/07142514352D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.6342    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    2.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8110    0.0000 C   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
    2.4227    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2684    0.0000    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  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,564)
4389

>  <Formula> (1,564)
C9H6O3

>  <MolWeight> (1,564)
162.14214

>  <Cat> (1,564)
S9364

>  <Name> (1,564)
6-Hydroxycoumarin

>  <Target> (1,564)
Others

>  <Form> (1,564)
free base

>  <CAS> (1,564)
6093-68-1

>  <URL> (1,564)
https://www.selleckchem.com/products/6-hydroxycoumarin.html

$$$$
S9366 5'-Adenylic acid.cdx
csChFnd80/07142514352D

 23 25  0  0  0  0  0  0  0  0999 V2000
    8.8569    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5248    2.4646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0904    1.1338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9118    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6905    1.1359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8660    0.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2597    2.4679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3936    3.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288    2.9024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636    2.9057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982    4.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018    6.6614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018    6.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    5.4459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    4.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2488    2.3174    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.8885    3.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8960    1.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6017    2.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6092    0.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  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
  2  8  1  0  0  0  0
  7  9  1  6  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  1  0  0  0  0
 13 14  1  0  0  0  0
 13 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
 12 18  2  0  0  0  0
  9 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
  1 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,565)
4390

>  <Formula> (1,565)
C10H14N5O7P

>  <MolWeight> (1,565)
347.221221

>  <Cat> (1,565)
S9366

>  <Name> (1,565)
5'-Adenylic acid

>  <Synonyms> (1,565)
AMP, Adenosine monophosphate

>  <Target> (1,565)
Others

>  <Form> (1,565)
free base

>  <CAS> (1,565)
61-19-8

>  <URL> (1,565)
https://www.selleckchem.com/products/5-adenylic-acid.html

$$$$
S9369 Xanthosine Dihydrate.cdx
csChFnd80/07142514352D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.5383    3.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6938    4.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    4.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798    1.9412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0230    3.6770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2611    5.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8513    5.4710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288    3.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0895    1.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1427    4.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4582    2.3468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9702    2.2177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9292    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2709    3.6571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8640    2.3468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6326    1.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6019    4.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6875    1.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6433    3.1554    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  2  1  6  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
  6  7  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 15 18  1  6  0  0  0
 15 16  1  0  0  0  0
 16 19  1  1  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,566)
4392

>  <Formula> (1,566)
C10H12N4O6

>  <MolWeight> (1,566)
284.22548

>  <Cat> (1,566)
S9369

>  <Name> (1,566)
Xanthosine

>  <Synonyms> (1,566)
Xanthine riboside

>  <Target> (1,566)
Others

>  <Form> (1,566)
free base

>  <CAS> (1,566)
146-80-5

>  <URL> (1,566)
https://www.selleckchem.com/products/xanthosine.html

$$$$
S9374 2',5'-Dihydroxyacetophenone.cdx
csChFnd80/07142514352D

 11 11  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    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
    4.8497    2.8000    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
    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
    4.8497    4.2000    0.0000 O   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
    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
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,567)
4393

>  <Formula> (1,567)
C8H8O3

>  <MolWeight> (1,567)
152.14732

>  <Cat> (1,567)
S9374

>  <Name> (1,567)
2',5'-Dihydroxyacetophenone

>  <Synonyms> (1,567)
DHAP, 2-Acetylhydroquinone, Quinacetophenone

>  <Target> (1,567)
ERK,Interleukins,NF-¦ÊB,NOS,TNF-alpha

>  <Form> (1,567)
free base

>  <CAS> (1,567)
490-78-8

>  <URL> (1,567)
https://www.selleckchem.com/products/2-5-dihydroxyacetophenone.html

$$$$
S9378 4',5-Dihydroxyflavone.cdx
csChFnd80/07142514352D

 19 21  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    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
    1.2124    1.4000    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
    1.2124    4.2000    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    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
    1.2124    0.0000    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
    0.0000    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    3.5000    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    4.2000    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
  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 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  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
M  END
>  <Mol_ID> (1,568)
4394

>  <Formula> (1,568)
C15H10O4

>  <MolWeight> (1,568)
254.2375

>  <Cat> (1,568)
S9378

>  <Name> (1,568)
4',5-Dihydroxyflavone

>  <Target> (1,568)
Carbohydrate Metabolism,Lipoxygenase

>  <Form> (1,568)
free base

>  <CAS> (1,568)
6665-67-4

>  <URL> (1,568)
https://www.selleckchem.com/products/4-5-ihydroxyflavone.html

$$$$
S9384 Sophocarpine Monohydrate.cdx
csChFnd80/07142514352D

 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
    4.8656    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    4.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    4.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861    4.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269    7.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    6.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    3.6098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    1.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    1.4068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    5.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4809    2.6481    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 19  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  6  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
  5 22  1  1  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  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
 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> (1,569)
4395

>  <Formula> (1,569)
C15H24N2O2

>  <MolWeight> (1,569)
264.36326

>  <Cat> (1,569)
S9384

>  <Name> (1,569)
Sophocarpine Monohydrate

>  <Target> (1,569)
Immunology & Inflammation related

>  <Form> (1,569)
free base

>  <CAS> (1,569)
145572-44-7

>  <URL> (1,569)
https://www.selleckchem.com/products/sophocarpine-monohydrate.html

$$$$
S9387 Maackiain.cdx
csChFnd80/07142514352D

 23 27  0  0  0  0  0  0  0  0999 V2000
    6.7524    2.5510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9419    1.4102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1281    2.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9631    3.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6263    1.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5014    0.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7113    1.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9660    3.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6242    3.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3514    1.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8862    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1231    0.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3740    3.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3543    3.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393    1.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9408    2.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331    3.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215    1.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3253    1.9680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266    3.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5757    3.7169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    0.1032    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 22  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  1  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  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,570)
4396

>  <Formula> (1,570)
C16H12O5

>  <MolWeight> (1,570)
284.26348

>  <Cat> (1,570)
S9387

>  <Name> (1,570)
Maackiain

>  <Synonyms> (1,570)
Demethylpterocarpin

>  <Target> (1,570)
Anti-infection

>  <Form> (1,570)
free base

>  <CAS> (1,570)
19908-48-6

>  <URL> (1,570)
https://www.selleckchem.com/products/maackiain.html

$$$$
S9393 (4S)-4-Hydroxy-L-isoleucine.cdx
csChFnd80/07142514352D

 10  9  0  0  0  0  0  0  0  0999 V2000
    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
    1.2124    1.4000    0.0000 C   0  0  2  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    2.1000    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
    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
    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
  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  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,571)
4398

>  <Formula> (1,571)
C6H13NO3

>  <MolWeight> (1,571)
147.17232

>  <Cat> (1,571)
S9393

>  <Name> (1,571)
(4S)-4-Hydroxy-L-isoleucine

>  <Target> (1,571)
Others

>  <Form> (1,571)
free base

>  <CAS> (1,571)
55399-93-4

>  <URL> (1,571)
https://www.selleckchem.com/products/4s-4-hydroxy-l-isoleucine.html

$$$$
S9395 N-Benzoyl-(2R,3S)-3-phenylisoserine.cdx
csChFnd80/07142514352D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    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
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  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    4.9000    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
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    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
    4.8497    6.3000    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    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
    8.4871    4.2000    0.0000 O   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
    1.2124    2.8000    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
    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
  1  2  1  1  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
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 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> (1,572)
4399

>  <Formula> (1,572)
C16H15NO4

>  <MolWeight> (1,572)
285.2946

>  <Cat> (1,572)
S9395

>  <Name> (1,572)
N-Benzoyl-(2R,3S)-3-phenylisoserine

>  <Synonyms> (1,572)
taxol side chain

>  <Target> (1,572)
Others

>  <Form> (1,572)
free base

>  <CAS> (1,572)
132201-33-3

>  <URL> (1,572)
https://www.selleckchem.com/products/n-benzoyl-2r-3s-3-phenylisoserine.html

$$$$
S9397 Alliin.cdx
csChFnd80/07142514352D

 11 10  0  0  0  0  0  0  0  0999 V2000
    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 N   0  0  0  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
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,573)
4400

>  <Formula> (1,573)
C6H11NO3S

>  <MolWeight> (1,573)
177.22144

>  <Cat> (1,573)
S9397

>  <Name> (1,573)
Alliin

>  <Synonyms> (1,573)
S-allyl cysteine sulfoxide, ACSO, 3-(Allylsulphinyl)-L-alanine

>  <Target> (1,573)
Others

>  <Form> (1,573)
free base

>  <CAS> (1,573)
556-27-4

>  <URL> (1,573)
https://www.selleckchem.com/products/alliin.html

$$$$
S9405 Sesamoside.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,574)
4408

>  <Formula> (1,574)
C17H24O12

>  <MolWeight> (1,574)
420.36526

>  <Cat> (1,574)
S9405

>  <Name> (1,574)
Sesamoside

>  <Target> (1,574)
Immunology & Inflammation related

>  <Form> (1,574)
free base

>  <CAS> (1,574)
117479-87-5

>  <URL> (1,574)
https://www.selleckchem.com/products/sesamoside.html

$$$$
S9406 Sauchinone.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,575)
4409

>  <Formula> (1,575)
C20H20O6

>  <MolWeight> (1,575)
356.3692

>  <Cat> (1,575)
S9406

>  <Name> (1,575)
Sauchinone

>  <Target> (1,575)
Immunology & Inflammation related

>  <Form> (1,575)
free base

>  <CAS> (1,575)
177931-17-8

>  <URL> (1,575)
https://www.selleckchem.com/products/sauchinone.html

$$$$
S9409 Kavain.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,576)
4412

>  <Formula> (1,576)
C14H14O3

>  <MolWeight> (1,576)
230.25916

>  <Cat> (1,576)
S9409

>  <Name> (1,576)
Kavain

>  <Synonyms> (1,576)
(+)-Kavain

>  <Target> (1,576)
GABA Receptor

>  <Form> (1,576)
free base

>  <CAS> (1,576)
500-64-1

>  <URL> (1,576)
https://www.selleckchem.com/products/kavain.html

$$$$
S9412 Flavokawain B.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,577)
4415

>  <Formula> (1,577)
C17H16O4

>  <MolWeight> (1,577)
284.30654

>  <Cat> (1,577)
S9412

>  <Name> (1,577)
Flavokawain B

>  <Target> (1,577)
Others

>  <Form> (1,577)
free base

>  <CAS> (1,577)
1775-97-9

>  <URL> (1,577)
https://www.selleckchem.com/products/flavokawain-b.html

$$$$
S9420 Sinoacutine.cdx
csChFnd80/07142514352D

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  8 16  1  6  0  0  0
  8 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 14 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,578)
4421

>  <Formula> (1,578)
C19H21NO4

>  <MolWeight> (1,578)
327.37434

>  <Cat> (1,578)
S9420

>  <Name> (1,578)
Sinoacutine

>  <Synonyms> (1,578)
Salutaridine

>  <Target> (1,578)
Others

>  <Form> (1,578)
free base

>  <CAS> (1,578)
4090-18-0

>  <URL> (1,578)
https://www.selleckchem.com/products/sinoacutine.html

$$$$
S9421 Demethylnobiletin.cdx
csChFnd80/07142514352D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8400    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8400    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    1.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0680    4.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0680    1.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4879    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9260    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1360    6.3207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3460    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3460    5.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  2  1  0  0  0  0
  8  3  2  0  0  0  0
 18  3  1  0  0  0  0
  7  4  1  0  0  0  0
 10  5  1  0  0  0  0
 14  5  2  0  0  0  0
 19  6  1  0  0  0  0
  9  6  2  0  0  0  0
 11  7  1  0  0  0  0
  7 10  2  0  0  0  0
  9  8  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 12 11  1  0  0  0  0
 16 11  2  0  0  0  0
 13 12  2  0  0  0  0
 22 13  1  0  0  0  0
 13 15  1  0  0  0  0
 15 17  2  0  0  0  0
 23 15  1  0  0  0  0
 17 16  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  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
M  END
>  <Mol_ID> (1,579)
4422

>  <Formula> (1,579)
C20H20O8

>  <MolWeight> (1,579)
388.368

>  <Cat> (1,579)
S9421

>  <Name> (1,579)
Demethylnobiletin

>  <Synonyms> (1,579)
5-Demethylnobiletin

>  <Target> (1,579)
Leukotriene,Lipoxygenase

>  <Form> (1,579)
free base

>  <CAS> (1,579)
2174-59-6

>  <URL> (1,579)
https://www.selleckchem.com/products/demethylnobiletin.html

$$$$
S9422 Diosbulbin B.cdx
csChFnd80/07142514352D

 30 35  0  0  0  0  0  0  0  0999 V2000
    5.9167    1.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5994    2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7752    3.5221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5629    4.2224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3503    3.5225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3503    2.1224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5627    1.4223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0997    2.4357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255    3.5227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1380    4.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376    1.4226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7821    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8157    4.4590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2465    5.7379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7751    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9253    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3772    8.2294    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  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
  1  7  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
  8 12  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 14 15  1  0  0  0  0
 13 15  1  0  0  0  0
  3 13  1  1  0  0  0
  4 14  1  0  0  0  0
  3 16  1  0  0  0  0
  7 16  1  0  0  0  0
 11 17  1  0  0  0  0
  9 17  1  0  0  0  0
  2 18  2  0  0  0  0
 12 19  2  0  0  0  0
  4 20  1  1  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
 21 25  1  0  0  0  0
 15 23  1  6  0  0  0
  7 26  1  1  0  0  0
  6 27  1  1  0  0  0
 11 28  1  1  0  0  0
  9 29  1  1  0  0  0
  5 30  1  6  0  0  0
M  END
>  <Mol_ID> (1,580)
4423

>  <Formula> (1,580)
C19H20O6

>  <MolWeight> (1,580)
344.3585

>  <Cat> (1,580)
S9422

>  <Name> (1,580)
Diosbulbin B

>  <Target> (1,580)
Others

>  <Form> (1,580)
free base

>  <CAS> (1,580)
20086-06-0

>  <URL> (1,580)
https://www.selleckchem.com/products/diosbulbin-b.html

$$$$
S9425 Trifolirhizin.cdx
csChFnd80/07142514352D

 34 39  0  0  0  0  0  0  0  0999 V2000
   11.0050    3.5880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2629    4.2892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8914    4.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2386    2.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2731    3.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2834    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8914    5.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6473    3.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6546    2.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7374    3.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0874    6.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4375    4.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4932    0.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5141    2.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8748    0.9416    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
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 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22 19  1  1  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  6  0  0  0
 25 28  1  0  0  0  0
 25 29  1  1  0  0  0
 26 30  1  1  0  0  0
 26 28  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,581)
4426

>  <Formula> (1,581)
C22H22O10

>  <MolWeight> (1,581)
446.40408

>  <Cat> (1,581)
S9425

>  <Name> (1,581)
Trifolirhizin

>  <Target> (1,581)
Immunology & Inflammation related

>  <Form> (1,581)
free base

>  <CAS> (1,581)
6807-83-6

>  <URL> (1,581)
https://www.selleckchem.com/products/trifolirhizin.html

$$$$
S9427 Tabersonine.cdx
csChFnd80/07142514352D

 26 30  0  0  0  0  0  0  0  0999 V2000
    4.5423    5.9137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.4098    7.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,582)
4427

>  <Formula> (1,582)
C21H24N2O2

>  <MolWeight> (1,582)
336.42746

>  <Cat> (1,582)
S9427

>  <Name> (1,582)
Tabersonine

>  <Target> (1,582)
Immunology & Inflammation related

>  <Form> (1,582)
free base

>  <CAS> (1,582)
4429-63-4

>  <URL> (1,582)
https://www.selleckchem.com/products/tabersonine.html

$$$$
S9428 Brazilin.cdx
csChFnd80/07142514352D

 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
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    5.7896    1.4071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6411    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4964    0.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0388    3.5868    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
  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
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  4 11  1  0  0  0  0
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  5  7  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 17  2  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
  1 22  1  1  0  0  0
M  END
>  <Mol_ID> (1,583)
4428

>  <Formula> (1,583)
C16H14O5

>  <MolWeight> (1,583)
286.27936

>  <Cat> (1,583)
S9428

>  <Name> (1,583)
Brazilin

>  <Synonyms> (1,583)
Natural Red 24

>  <Target> (1,583)
Beta Amyloid

>  <Form> (1,583)
free base

>  <CAS> (1,583)
474-07-7

>  <URL> (1,583)
https://www.selleckchem.com/products/brazilin.html

$$$$
S9431 Dehydrocorydalin.cdx
csChFnd80/07142514352D

 27 30  0  0  0  0  0  0  0  0999 V2000
    7.2697    4.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4705    4.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2697    2.8121    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0490    4.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6813    4.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4705    6.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4705    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431    4.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490    6.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9020    4.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6813    2.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6813    7.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431    2.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9020    6.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6669    8.3826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    4.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1225    6.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4561    9.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1225    8.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1913    2.1091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8364    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
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
  9 14  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
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 14 18  2  0  0  0  0
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 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,584)
4430

>  <Formula> (1,584)
C22H24NO4+

>  <MolWeight> (1,584)
366.43026

>  <Cat> (1,584)
S9431

>  <Name> (1,584)
Dehydrocorydalin

>  <Target> (1,584)
Immunology & Inflammation related

>  <Form> (1,584)
free base

>  <CAS> (1,584)
30045-16-0

>  <URL> (1,584)
https://www.selleckchem.com/products/dehydrocorydalin.html

$$$$
S9434 8-Gingerol.cdx
csChFnd80/07142514352D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6508    4.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    2.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4284    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0775    4.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    2.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2894    4.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5020    4.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2009    4.2160    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
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  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
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 13 15  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 23  1  1  0  0  0
M  END
>  <Mol_ID> (1,585)
4432

>  <Formula> (1,585)
C19H30O4

>  <MolWeight> (1,585)
322.4391

>  <Cat> (1,585)
S9434

>  <Name> (1,585)
8-Gingerol

>  <Target> (1,585)
Others

>  <Form> (1,585)
free base

>  <CAS> (1,585)
23513-08-8

>  <URL> (1,585)
https://www.selleckchem.com/products/8-gingerol.html

$$$$
S9435 Secoxyloganin.cdx
csChFnd80/07142514352D

 28 29  0  0  0  0  0  0  0  0999 V2000
    7.2748    3.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4872    4.2001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6997    3.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6997    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    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
  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  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  3  8  1  6  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 11 13  1  0  0  0  0
  4 11  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
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 16 15  1  1  0  0  0
  1 15  1  1  0  0  0
 27 28  2  0  0  0  0
  2 27  1  6  0  0  0
M  END
>  <Mol_ID> (1,586)
4433

>  <Formula> (1,586)
C17H24O11

>  <MolWeight> (1,586)
404.36586

>  <Cat> (1,586)
S9435

>  <Name> (1,586)
Secoxyloganin

>  <Target> (1,586)
Others

>  <Form> (1,586)
free base

>  <CAS> (1,586)
58822-47-2

>  <URL> (1,586)
https://www.selleckchem.com/products/secoxyloganin.html

$$$$
S9436 Pinoresinol dimethyl ether.cdx
csChFnd80/07142514352D

 30 33  0  0  0  0  0  0  0  0999 V2000
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    6.0533    2.7978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.5705    4.4799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2696    3.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6299    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2095    2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    0.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5618    5.8685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5634    8.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7716    7.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7702    6.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9360    4.7691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353    3.9004    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  1  1  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  6  1  0  0  0  0
  2  9  1  6  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
  9 14  1  0  0  0  0
  6 15  1  6  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 15 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
  4 29  1  6  0  0  0
  3 30  1  6  0  0  0
M  END
>  <Mol_ID> (1,587)
4434

>  <Formula> (1,587)
C22H26O6

>  <MolWeight> (1,587)
386.43824

>  <Cat> (1,587)
S9436

>  <Name> (1,587)
Pinoresinol dimethyl ether

>  <Target> (1,587)
PDE

>  <Form> (1,587)
free base

>  <CAS> (1,587)
29106-36-3

>  <URL> (1,587)
https://www.selleckchem.com/products/pinoresinol-dimethyl-ether.html

$$$$
S9437 Echinatin.cdx
csChFnd80/07142514352D

 20 21  0  0  0  0  0  0  0  0999 V2000
    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
    7.2746    2.8000    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    0.0000    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
    6.0622    2.1000    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    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
    4.8497    2.8000    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
    3.6373    2.1000    0.0000 C   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
    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
    2.4249    0.0000    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
    0.0000    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
  2  5  2  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  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  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
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,588)
4435

>  <Formula> (1,588)
C16H14O4

>  <MolWeight> (1,588)
270.27996

>  <Cat> (1,588)
S9437

>  <Name> (1,588)
Echinatin

>  <Target> (1,588)
Immunology & Inflammation related

>  <Form> (1,588)
free base

>  <CAS> (1,588)
34221-41-5

>  <URL> (1,588)
https://www.selleckchem.com/products/echinatin.html

$$$$
S9438 Isosakuranetin.cdx
csChFnd80/07142514352D

 21 23  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
    4.8497    1.4000    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    4.2000    0.0000 O   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
    6.0622    2.1000    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
    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    3.5000    0.0000 C   0  0  1  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
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   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
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    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
    9.6995    5.6000    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
   12.1244    5.6000    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  6  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,589)
4436

>  <Formula> (1,589)
C16H14O5

>  <MolWeight> (1,589)
286.27936

>  <Cat> (1,589)
S9438

>  <Name> (1,589)
Isosakuranetin

>  <Synonyms> (1,589)
4'-Methylnaringenin

>  <Target> (1,589)
Others

>  <Form> (1,589)
free base

>  <CAS> (1,589)
480-43-3

>  <URL> (1,589)
https://www.selleckchem.com/products/isosakuranetin.html

$$$$
S9439 Kaurenoic acid.cdx
csChFnd80/07142514352D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.5384    5.2198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7472    4.5308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3221    4.5308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5384    6.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9635    5.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7472    3.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9635    3.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221    3.1179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1056    5.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3144    5.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7472    7.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9635    6.6248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5384    2.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1607    5.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1056    2.4251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8892    4.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5157    6.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892    3.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4127    1.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5098    1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1056    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221    1.7179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384    3.8198    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
  2  5  1  6  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
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
 12  5  1  6  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 13  1  0  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  6  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
  8 23  1  1  0  0  0
  1 24  1  1  0  0  0
M  END
>  <Mol_ID> (1,590)
4437

>  <Formula> (1,590)
C20H30O2

>  <MolWeight> (1,590)
302.451

>  <Cat> (1,590)
S9439

>  <Name> (1,590)
Kaurenoic acid

>  <Synonyms> (1,590)
kaurenoate, kaur-16-en-18-oic acid

>  <Target> (1,590)
Immunology & Inflammation related

>  <Form> (1,590)
sodium salt

>  <CAS> (1,590)
6730-83-2

>  <URL> (1,590)
https://www.selleckchem.com/products/kaurenoic-acid.html

$$$$
S9440 Naringenin chalcone.cdx
csChFnd80/07142514352D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8498    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    4.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    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
  1  4  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
  5 10  2  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
  6 13  1  0  0  0  0
  1  5  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
  3 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,591)
4438

>  <Formula> (1,591)
C15H12O5

>  <MolWeight> (1,591)
272.25278

>  <Cat> (1,591)
S9440

>  <Name> (1,591)
Naringenin chalcone

>  <Synonyms> (1,591)
Chalconaringenin, Isosalipurpol, trans-2'4'6'4-tetrahydroxychalcone

>  <Target> (1,591)
Immunology & Inflammation related

>  <Form> (1,591)
free base

>  <CAS> (1,591)
73692-50-9

>  <URL> (1,591)
https://www.selleckchem.com/products/naringenin-chalcone.html

$$$$
S9442 Bergaptol.cdx
csChFnd80/07142514352D

 15 17  0  0  0  0  0  0  0  0999 V2000
    4.5900    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5900    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3499    2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7996    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573    2.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3499    4.1890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573    0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0161    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646    2.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8787    0.1264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2127    0.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2163    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 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,592)
4440

>  <Formula> (1,592)
C11H6O4

>  <MolWeight> (1,592)
202.16294

>  <Cat> (1,592)
S9442

>  <Name> (1,592)
Bergaptol

>  <Synonyms> (1,592)
5-Hydroxypsoralen, 5-Hydroxyfuranocoumarin

>  <Target> (1,592)
P450 (e.g. CYP17)

>  <Form> (1,592)
free base

>  <CAS> (1,592)
486-60-2

>  <URL> (1,592)
https://www.selleckchem.com/products/bergaptol.html

$$$$
S9446 Dihydrokavain.cdx
csChFnd80/07142514352D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6455    2.7956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2312    2.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6455    7.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  8  2  0  0  0  0
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  6 10  2  0  0  0  0
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M  END
>  <Mol_ID> (1,593)
4443

>  <Formula> (1,593)
C14H16O3

>  <MolWeight> (1,593)
232.27504

>  <Cat> (1,593)
S9446

>  <Name> (1,593)
Dihydrokavain

>  <Synonyms> (1,593)
Marindinin

>  <Target> (1,593)
Sodium Channel

>  <Form> (1,593)
free base

>  <CAS> (1,593)
587-63-3

>  <URL> (1,593)
https://www.selleckchem.com/products/dihydrokavain.html

$$$$
S9000 7,8-Dihydroxy-4-methylcoumarin.cdx
csChFnd80/07142514352D

 14 15  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
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    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,594)
4445

>  <Formula> (1,594)
C10H8O4

>  <MolWeight> (1,594)
192.16812

>  <Cat> (1,594)
S9000

>  <Name> (1,594)
7,8-Dihydroxy-4-methylcoumarin

>  <Synonyms> (1,594)
DHMC

>  <Target> (1,594)
Others

>  <Form> (1,594)
free base

>  <CAS> (1,594)
2107-77-9

>  <URL> (1,594)
https://www.selleckchem.com/products/7-8-dihydroxy-4-methylcoumarin.html

$$$$

csChFnd80/07142514352D

 26 28  0  0  0  0  0  0  0  0999 V2000
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  1  7  1  0  0  0  0
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 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
 14 16  1  0  0  0  0
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 18 15  1  0  0  0  0
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 17 23  1  0  0  0  0
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 16 25  1  1  0  0  0
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M  END
>  <Mol_ID> (1,595)
4447

>  <Formula> (1,595)
C17H12F3NO4S

>  <MolWeight> (1,595)
383.3416896

>  <Cat> (1,595)
S8352

>  <Name> (1,595)
PT2385

>  <Synonyms> (1,595)
N/A

>  <Target> (1,595)
HIF

>  <Form> (1,595)
Free Base

>  <CAS> (1,595)
1672665-49-4

>  <URL> (1,595)
http://www.selleckchem.com/products/pt2385.html

$$$$

csChFnd80/07142514352D

 25 27  0  0  0  0  0  0  0  0999 V2000
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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
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 17 18  2  0  0  0  0
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 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
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M  END
>  <Mol_ID> (1,596)
4448

>  <Formula> (1,596)
C17H13ClNO5P

>  <MolWeight> (1,596)
377.715581

>  <Cat> (1,596)
S8409

>  <Name> (1,596)
KG-501 (2-naphthol-AS-E-phosphate)

>  <Synonyms> (1,596)
N/A

>  <Target> (1,596)
Epigenetic Reader Domain

>  <Form> (1,596)
Free Base

>  <CAS> (1,596)
18228-17-6

>  <URL> (1,596)
http://www.selleckchem.com/products/kg-501-2-naphthol-as-e-phosphate.html

$$$$

csChFnd80/07142514352D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,597)
4449

>  <Formula> (1,597)
C16H20BrN5O

>  <MolWeight> (1,597)
378.2669

>  <Cat> (1,597)
S8526

>  <Name> (1,597)
GDC-0575 (ARRY-575)

>  <Synonyms> (1,597)
RG7741

>  <Target> (1,597)
Chk

>  <Form> (1,597)
Free Base

>  <CAS> (1,597)
1196541-47-5

>  <URL> (1,597)
http://www.selleckchem.com/products/gdc-0575.html

$$$$

csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,598)
4450

>  <Formula> (1,598)
C24H28N4O3

>  <MolWeight> (1,598)
420.50412

>  <Cat> (1,598)
S8556

>  <Name> (1,598)
AZ31

>  <Synonyms> (1,598)
N/A

>  <Target> (1,598)
ATM/ATR

>  <Form> (1,598)
Free Base

>  <CAS> (1,598)
2088113-98-6

>  <URL> (1,598)
http://www.selleckchem.com/products/az31.html

$$$$

csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,599)
4451

>  <Formula> (1,599)
C23H14ClF3N6O

>  <MolWeight> (1,599)
482.8450696

>  <Cat> (1,599)
S8560

>  <Name> (1,599)
Seletalisib (UCB-5857)

>  <Synonyms> (1,599)
N/A

>  <Target> (1,599)
PI3K

>  <Form> (1,599)
Free Base

>  <CAS> (1,599)
1362850-20-1

>  <URL> (1,599)
http://www.selleckchem.com/products/seletalisib-ucb-5857.html

$$$$

csChFnd80/07142514352D

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  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
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  8  9  1  0  0  0  0
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  5 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12  6  1  0  0  0  0
 10 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  4 17  2  0  0  0  0
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 15 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,600)
4452

>  <Formula> (1,600)
C16H15FN4O

>  <MolWeight> (1,600)
298.3149032

>  <Cat> (1,600)
S8592

>  <Name> (1,600)
Pamiparib (BGB-290)

>  <Synonyms> (1,600)
N/A

>  <Target> (1,600)
PARP

>  <Form> (1,600)
Free Base

>  <CAS> (1,600)
1446261-44-4

>  <URL> (1,600)
http://www.selleckchem.com/products/bgb-290.html

$$$$

csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,601)
4454

>  <Formula> (1,601)
C13H12ClN3O2

>  <MolWeight> (1,601)
277.70628

>  <Cat> (1,601)
S8641

>  <Name> (1,601)
Necrostatin 2 racemate (Nec-1s)

>  <Synonyms> (1,601)
7-Cl-O-Nec1, Necrostatin-1 stable, Necrostatin 1S

>  <Target> (1,601)
RIP kinase

>  <Form> (1,601)
racemate

>  <CAS> (1,601)
852391-15-2

>  <URL> (1,601)
http://www.selleckchem.com/products/nec-1s-7-cl-o-nec1.html

$$$$

csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,602)
4456

>  <Formula> (1,602)
C24H23FN8O2

>  <MolWeight> (1,602)
474.4902232

>  <Cat> (1,602)
S8679

>  <Name> (1,602)
BTK inhibitor 1 (Compound 27)

>  <Synonyms> (1,602)
N/A

>  <Target> (1,602)
BTK

>  <Form> (1,602)
Free Base

>  <CAS> (1,602)
2230724-66-8

>  <URL> (1,602)
http://www.selleckchem.com/products/btk-inhibitor-1-compound27.html

$$$$

csChFnd80/07142514352D

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 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,603)
4458

>  <Formula> (1,603)
C14H11ClN4S2

>  <MolWeight> (1,603)
334.84694

>  <Cat> (1,603)
S8700

>  <Name> (1,603)
TP0427736 HCl

>  <Synonyms> (1,603)
N/A

>  <Target> (1,603)
TGF-beta/Smad

>  <Form> (1,603)
hydrochloride

>  <CAS> (1,603)
864374-00-5

>  <URL> (1,603)
http://www.selleckchem.com/products/tp0427736-hcl.html

$$$$

csChFnd80/07142514352D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,604)
4459

>  <Formula> (1,604)
C20H21N3O5S

>  <MolWeight> (1,604)
415.46284

>  <Cat> (1,604)
S8714

>  <Name> (1,604)
INCB057643

>  <Synonyms> (1,604)
N/A

>  <Target> (1,604)
Epigenetic Reader Domain

>  <Form> (1,604)
Free Base

>  <CAS> (1,604)
1820889-23-3

>  <URL> (1,604)
http://www.selleckchem.com/products/incb057643.html

$$$$

csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,605)
4460

>  <Formula> (1,605)
C28H30FN3O4

>  <MolWeight> (1,605)
491.5539032

>  <Cat> (1,605)
S8723

>  <Name> (1,605)
ABBV-744

>  <Synonyms> (1,605)
N/A

>  <Target> (1,605)
Epigenetic Reader Domain

>  <Form> (1,605)
Free Base

>  <CAS> (1,605)
2138861-99-9

>  <URL> (1,605)
http://www.selleckchem.com/products/abbv-744.html

$$$$

csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,606)
4461

>  <Formula> (1,606)
C18H18FN5O2S

>  <MolWeight> (1,606)
387.4312232

>  <Cat> (1,606)
S8727

>  <Name> (1,606)
Atuveciclib (BAY-1143572)

>  <Synonyms> (1,606)
N/A

>  <Target> (1,606)
CDK

>  <Form> (1,606)
Free Base

>  <CAS> (1,606)
1414943-88-6

>  <URL> (1,606)
http://www.selleckchem.com/products/atuveciclib-bay-1143572.html

$$$$

csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,607)
4462

>  <Formula> (1,607)
C20H16N4O

>  <MolWeight> (1,607)
328.36724

>  <Cat> (1,607)
S8729

>  <Name> (1,607)
AZ32

>  <Synonyms> (1,607)
N/A

>  <Target> (1,607)
ATM/ATR

>  <Form> (1,607)
Free Base

>  <CAS> (1,607)
2288709-96-4

>  <URL> (1,607)
http://www.selleckchem.com/products/az32.html

$$$$

csChFnd80/07142514352D

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 19  7  1  0  0  0  0
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M  END
>  <Mol_ID> (1,608)
4464

>  <Formula> (1,608)
C17H20F3N7O2

>  <MolWeight> (1,608)
411.3816096

>  <Cat> (1,608)
S8738

>  <Name> (1,608)
Bimiralisib (PQR309)

>  <Synonyms> (1,608)
N/A

>  <Target> (1,608)
mTOR,PI3K

>  <Form> (1,608)
Free Base

>  <CAS> (1,608)
1225037-39-7

>  <URL> (1,608)
http://www.selleckchem.com/products/pqr309-bimiralisib.html

$$$$

csChFnd80/07142514352D

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>  <Mol_ID> (1,609)
4465

>  <Formula> (1,609)
C26H26FN7O2

>  <MolWeight> (1,609)
487.5287432

>  <Cat> (1,609)
S8741

>  <Name> (1,609)
Avitinib (AC0010)

>  <Synonyms> (1,609)
Abivertinib

>  <Target> (1,609)
BTK,EGFR

>  <Form> (1,609)
Free Base

>  <CAS> (1,609)
1557267-42-1

>  <URL> (1,609)
http://www.selleckchem.com/products/avitinib-ac0010.html

$$$$

csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,610)
4469

>  <Formula> (1,610)
C17H22N4O3S2

>  <MolWeight> (1,610)
394.51158

>  <Cat> (1,610)
S8750

>  <Name> (1,610)
NGI-1 (ML414)

>  <Synonyms> (1,610)
N/A

>  <Target> (1,610)
Antiviral

>  <Form> (1,610)
Free Base

>  <CAS> (1,610)
790702-57-7

>  <URL> (1,610)
http://www.selleckchem.com/products/ngi-1ml414.html

$$$$

csChFnd80/07142514352D

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>  <MolWeight> (1,611)
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>  <Target> (1,611)
PI3K

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Free Base

>  <CAS> (1,611)
1354690-24-6

>  <URL> (1,611)
http://www.selleckchem.com/products/leniolisib-cdz-173.html

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>  <Formula> (1,612)
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>  <MolWeight> (1,612)
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>  <Cat> (1,612)
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>  <Synonyms> (1,612)
N/A

>  <Target> (1,612)
FGFR

>  <Form> (1,612)
Free Base

>  <CAS> (1,612)
1612888-66-0

>  <URL> (1,612)
http://www.selleckchem.com/products/alofanib-rpt835.html

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csChFnd80/07142514352D

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>  <Formula> (1,613)
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>  <MolWeight> (1,613)
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>  <Cat> (1,613)
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>  <Synonyms> (1,613)
N/A

>  <Target> (1,613)
Others,RUNX

>  <Form> (1,613)
Free Base

>  <CAS> (1,613)
2375193-43-2

>  <URL> (1,613)
http://www.selleckchem.com/products/xrk3f2.html

$$$$

csChFnd80/07142514352D

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>  <Formula> (1,614)
C16H16N4O2

>  <MolWeight> (1,614)
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>  <Cat> (1,614)
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>  <Name> (1,614)
ZL0420

>  <Synonyms> (1,614)
N/A

>  <Target> (1,614)
Epigenetic Reader Domain

>  <Form> (1,614)
Free Base

>  <CAS> (1,614)
2229039-45-4

>  <URL> (1,614)
http://www.selleckchem.com/products/zl0420.html

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>  <Formula> (1,615)
C19H15ClN2O4S2

>  <MolWeight> (1,615)
434.9164

>  <Cat> (1,615)
S8770

>  <Name> (1,615)
Lanifibranor (IVA-337)

>  <Synonyms> (1,615)
N/A

>  <Target> (1,615)
PPAR

>  <Form> (1,615)
Free Base

>  <CAS> (1,615)
927961-18-0

>  <URL> (1,615)
http://www.selleckchem.com/products/lanifibranor-iva-337.html

$$$$

csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,616)
4479

>  <Formula> (1,616)
C23H32N2O2

>  <MolWeight> (1,616)
368.51238

>  <Cat> (1,616)
S8771

>  <Name> (1,616)
IDF-11774

>  <Synonyms> (1,616)
N/A

>  <Target> (1,616)
HIF

>  <Form> (1,616)
Free Base

>  <CAS> (1,616)
1429054-28-3

>  <URL> (1,616)
http://www.selleckchem.com/products/idf-11774.html

$$$$
S9006 Perillartine.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,617)
4482

>  <Formula> (1,617)
C10H15NO

>  <MolWeight> (1,617)
165.2322

>  <Cat> (1,617)
S9006

>  <Name> (1,617)
Perillartine

>  <Synonyms> (1,617)
Perilla sugar, Peryllartine

>  <Target> (1,617)
Taste Receptor

>  <Form> (1,617)
free base

>  <CAS> (1,617)
30950-27-7

>  <URL> (1,617)
https://www.selleckchem.com/products/perillartine.html

$$$$
S9020 Dihydrotanshinone I.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,618)
4485

>  <Formula> (1,618)
C18H14O3

>  <MolWeight> (1,618)
278.30196

>  <Cat> (1,618)
S9020

>  <Name> (1,618)
Dihydrotanshinone I

>  <Synonyms> (1,618)
15,16-dihydrotanshinone I

>  <Target> (1,618)
Others

>  <Form> (1,618)
free base

>  <CAS> (1,618)
87205-99-0

>  <URL> (1,618)
https://www.selleckchem.com/products/dihydrotanshinone-i.html

$$$$
S9026 Hastatoside.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,619)
4487

>  <Formula> (1,619)
C17H24O11

>  <MolWeight> (1,619)
404.36586

>  <Cat> (1,619)
S9026

>  <Name> (1,619)
Hastatoside

>  <Target> (1,619)
Others

>  <Form> (1,619)
free base

>  <CAS> (1,619)
50816-24-5

>  <URL> (1,619)
https://www.selleckchem.com/products/hastatoside.html

$$$$
S9039 Albiflorin.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,620)
4492

>  <Formula> (1,620)
C23H28O11

>  <MolWeight> (1,620)
480.46182

>  <Cat> (1,620)
S9039

>  <Name> (1,620)
Albiflorin

>  <Synonyms> (1,620)
OA10410

>  <Target> (1,620)
5-HT Receptor

>  <Form> (1,620)
free base

>  <CAS> (1,620)
39011-90-0

>  <URL> (1,620)
https://www.selleckchem.com/products/albiflorin.html

$$$$
S9043 6-Shogaol.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,621)
4493

>  <Formula> (1,621)
C17H24O3

>  <MolWeight> (1,621)
276.37066

>  <Cat> (1,621)
S9043

>  <Name> (1,621)
6-Shogaol

>  <Synonyms> (1,621)
FS42771

>  <Target> (1,621)
Immunology & Inflammation related

>  <Form> (1,621)
free base

>  <CAS> (1,621)
555-66-8

>  <URL> (1,621)
https://www.selleckchem.com/products/6-shogaol.html

$$$$
S9045 Triptophenolide.cdx
csChFnd80/07142514352D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,622)
4494

>  <Formula> (1,622)
C20H24O3

>  <MolWeight> (1,622)
312.40276

>  <Cat> (1,622)
S9045

>  <Name> (1,622)
Triptophenolide

>  <Synonyms> (1,622)
Hypolide

>  <Target> (1,622)
Androgen Receptor

>  <Form> (1,622)
free base

>  <CAS> (1,622)
74285-86-2

>  <URL> (1,622)
https://www.selleckchem.com/products/triptophenolide.html

$$$$
S9051 Asperulosid.cdx
csChFnd80/07142514352D

 32 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,623)
4498

>  <Formula> (1,623)
C18H22O11

>  <MolWeight> (1,623)
414.36068

>  <Cat> (1,623)
S9051

>  <Name> (1,623)
Asperuloside

>  <Synonyms> (1,623)
OA35386

>  <Target> (1,623)
Immunology & Inflammation related

>  <Form> (1,623)
free base

>  <CAS> (1,623)
14259-45-1

>  <URL> (1,623)
https://www.selleckchem.com/products/asperulosid.html

$$$$
S9056 Tuberostemonine.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,624)
4502

>  <Formula> (1,624)
C22H33NO4

>  <MolWeight> (1,624)
375.50172

>  <Cat> (1,624)
S9056

>  <Name> (1,624)
Tuberostemonine

>  <Synonyms> (1,624)
FT73792

>  <Target> (1,624)
Others

>  <Form> (1,624)
free base

>  <CAS> (1,624)
6879-01-2

>  <URL> (1,624)
https://www.selleckchem.com/products/tuberostemonine.html

$$$$
S9057 Sinigrin.cdx
csChFnd80/07142514352D

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    7.2597    6.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386    1.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8348    7.7277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6219    8.4280    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4716    8.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3217    9.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217    7.2152    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2209    7.2717    0.0000 K   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  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  1  0  0  0
  6  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 16  1  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
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,625)
4503

>  <Formula> (1,625)
C10H16KNO9S2

>  <MolWeight> (1,625)
397.46364

>  <Cat> (1,625)
S9057

>  <Name> (1,625)
Sinigrin

>  <Synonyms> (1,625)
Allylglucosinolate, 2-Propenylglucosinolate

>  <Target> (1,625)
Fungal,Immunology & Inflammation related

>  <Form> (1,625)
free base

>  <CAS> (1,625)
3952-98-5

>  <URL> (1,625)
https://www.selleckchem.com/products/sinigrin.html

$$$$
S9065 Songorine.cdx
csChFnd80/07142514352D

 31 36  0  0  0  0  0  0  0  0999 V2000
    5.7259    4.4770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0935    3.1053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7831    4.3467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0302    5.0422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6629    6.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9733    5.1725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8759    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4962    2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.3783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9607    5.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2330    5.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9733    6.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9700    7.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6463    2.7174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8582    3.8746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5401    3.9097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621    3.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543    2.5091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.0386    1.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566    3.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1372    1.8674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419    1.8092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299    6.1320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2802    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6101    6.3327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2546    3.7463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
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  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
  2  1  1  6  0  0  0
  9 11  1  6  0  0  0
  4  3  1  0  0  0  0
  2  3  1  0  0  0  0
  4 12  1  1  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6  5  1  0  0  0  0
  2 15  1  0  0  0  0
 16 15  1  0  0  0  0
  3 17  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
 21 15  1  0  0  0  0
 16 18  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
 15 25  1  1  0  0  0
 19 26  1  6  0  0  0
 23 27  1  1  0  0  0
 20 28  2  0  0  0  0
 10 29  1  0  0  0  0
 29  1  1  0  0  0  0
 16 29  1  0  0  0  0
 29 30  1  6  0  0  0
  6  1  1  0  0  0  0
  1 31  1  6  0  0  0
 16 23  1  1  0  0  0
M  END
>  <Mol_ID> (1,626)
4510

>  <Formula> (1,626)
C22H31NO3

>  <MolWeight> (1,626)
357.48644

>  <Cat> (1,626)
S9065

>  <Name> (1,626)
Songorine

>  <Synonyms> (1,626)
FS145273

>  <Target> (1,626)
ADC Cytotoxin,GABA Receptor

>  <Form> (1,626)
free base

>  <CAS> (1,626)
509-24-0

>  <URL> (1,626)
https://www.selleckchem.com/products/songorine.html

$$$$
S9069 Jatrorrhizine chloride.cdx
csChFnd80/07142514352D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  3  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
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    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
    8.4871    2.1000    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
    9.6995    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
    9.6995    7.0000    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    4.9000    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
    9.6995    8.4000    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
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    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
    3.6373    0.7000    0.0000 O   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
    7.6147    1.1009    0.0000 Cl  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  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
  5 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
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,627)
4513

>  <Formula> (1,627)
C20H20ClNO4

>  <MolWeight> (1,627)
373.8301

>  <Cat> (1,627)
S9069

>  <Name> (1,627)
Jatrorrhizine chloride

>  <Synonyms> (1,627)
Neprotine chloride, Yatrorhizine chloride

>  <Target> (1,627)
AChR

>  <Form> (1,627)
Chloride salt

>  <CAS> (1,627)
6681-15-8

>  <URL> (1,627)
https://www.selleckchem.com/products/jatrorrhizine-chloride.html

$$$$
S9070 Isoxanthohumol.cdx
csChFnd80/07142514352D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6442    4.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    6.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    4.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    4.1350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    6.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    6.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383    4.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    2.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    4.8513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2383    6.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    8.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8662    2.0653    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  2  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 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  1  0  0  0
  9 12  1  0  0  0  0
 11 17  1  0  0  0  0
 15 18  2  0  0  0  0
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 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
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 20 24  2  0  0  0  0
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 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,628)
4514

>  <Formula> (1,628)
C21H22O5

>  <MolWeight> (1,628)
354.39638

>  <Cat> (1,628)
S9070

>  <Name> (1,628)
Isoxanthohumol

>  <Synonyms> (1,628)
FI45719

>  <Target> (1,628)
HSV

>  <Form> (1,628)
free base

>  <CAS> (1,628)
70872-29-6

>  <URL> (1,628)
https://www.selleckchem.com/products/isoxanthohumol.html

$$$$
S9071 Nootkatone.cdx
csChFnd80/07142514352D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6371    2.1020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6371    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    2.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    2.8024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6371    3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0594    2.1026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2097    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0645    0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    2.8040    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
    8.4840    2.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    4.2071    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  5  1  1  0  0  0
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  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  6  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
M  END
>  <Mol_ID> (1,629)
4515

>  <Formula> (1,629)
C15H22O

>  <MolWeight> (1,629)
218.33458

>  <Cat> (1,629)
S9071

>  <Name> (1,629)
Nootkatone

>  <Target> (1,629)
Immunology & Inflammation related

>  <Form> (1,629)
free base

>  <CAS> (1,629)
4674-50-4

>  <URL> (1,629)
https://www.selleckchem.com/products/nootkatone.html

$$$$
S9072 Sweroside.cdx
csChFnd80/07142514352D

 26 28  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
    3.6373    3.5000    0.0000 C   0  0  1  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
    2.4248    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,630)
4516

>  <Formula> (1,630)
C16H22O9

>  <MolWeight> (1,630)
358.34048

>  <Cat> (1,630)
S9072

>  <Name> (1,630)
Sweroside

>  <Synonyms> (1,630)
FS73846

>  <Target> (1,630)
Fungal,Immunology & Inflammation related

>  <Form> (1,630)
free base

>  <CAS> (1,630)
14215-86-2

>  <URL> (1,630)
https://www.selleckchem.com/products/sweroside.html

$$$$
S9078 Epigoitrin.cdx
csChFnd80/07142514352D

  8  8  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,631)
4521

>  <Formula> (1,631)
C5H7NOS

>  <MolWeight> (1,631)
129.18018

>  <Cat> (1,631)
S9078

>  <Name> (1,631)
Epigoitrin

>  <Synonyms> (1,631)
Goitrin, BA-51-090278

>  <Target> (1,631)
Antiviral

>  <Form> (1,631)
free base

>  <CAS> (1,631)
1072-93-1

>  <URL> (1,631)
https://www.selleckchem.com/products/epigoitrin.html

$$$$
S9080 Anhydroicaritin.cdx
csChFnd80/07142514352D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,632)
4522

>  <Formula> (1,632)
C21H20O6

>  <MolWeight> (1,632)
368.3799

>  <Cat> (1,632)
S9080

>  <Name> (1,632)
Anhydroicaritin

>  <Synonyms> (1,632)
Cycloicaritin

>  <Target> (1,632)
Others

>  <Form> (1,632)
free base

>  <CAS> (1,632)
118525-40-9

>  <URL> (1,632)
https://www.selleckchem.com/products/anhydroicaritin.html

$$$$
S9085 Corynoline.cdx
csChFnd80/07142514352D

 28 33  0  0  0  0  0  0  0  0999 V2000
    9.4460    2.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6523    2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0215    4.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970    4.2105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0319    2.1251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7970    2.8015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8244    0.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20  4  1  0  0  0  0
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 11  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,633)
4526

>  <Formula> (1,633)
C21H21NO5

>  <MolWeight> (1,633)
367.39514

>  <Cat> (1,633)
S9085

>  <Name> (1,633)
Corynoline

>  <Target> (1,633)
Immunology & Inflammation related

>  <Form> (1,633)
free base

>  <CAS> (1,633)
18797-79-0

>  <URL> (1,633)
https://www.selleckchem.com/products/corynoline.html

$$$$
S9088 Calycosin-7-O-beta-D-glucoside.cdx
csChFnd80/07142514352D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2125    4.1999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    2.7999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,634)
4529

>  <Formula> (1,634)
C22H22O10

>  <MolWeight> (1,634)
446.40408

>  <Cat> (1,634)
S9088

>  <Name> (1,634)
Calycosin-7-O-beta-D-glucoside

>  <Target> (1,634)
Immunology & Inflammation related

>  <Form> (1,634)
free base

>  <CAS> (1,634)
20633-67-4

>  <URL> (1,634)
https://www.selleckchem.com/products/calycosin-7-o-beta-d-glucoside.html

$$$$
S9089 Magnoflorine.cdx
csChFnd80/07142514352D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.2747    3.1725    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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 13  5  1  0  0  0  0
  6  8  1  0  0  0  0
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M  END
>  <Mol_ID> (1,635)
4530

>  <Formula> (1,635)
C20H24NO4+

>  <MolWeight> (1,635)
342.40886

>  <Cat> (1,635)
S9089

>  <Name> (1,635)
Magnoflorine

>  <Synonyms> (1,635)
Escholin, Thalictrin

>  <Target> (1,635)
Tyrosinase

>  <Form> (1,635)
free base

>  <CAS> (1,635)
2141-09-5

>  <URL> (1,635)
https://www.selleckchem.com/products/magnoflorine.html

$$$$
S9092 Norisoboldine.cdx
csChFnd80/07142514352D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.8494    2.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,636)
4533

>  <Formula> (1,636)
C18H19NO4

>  <MolWeight> (1,636)
313.34776

>  <Cat> (1,636)
S9092

>  <Name> (1,636)
Norisoboldine

>  <Synonyms> (1,636)
Laurelliptine

>  <Target> (1,636)
AhR

>  <Form> (1,636)
free base

>  <CAS> (1,636)
23599-69-1

>  <URL> (1,636)
https://www.selleckchem.com/products/norisoboldine.html

$$$$
S9093 Nardosinone.cdx
csChFnd80/07142514352D

 20 22  0  0  0  0  0  0  0  0999 V2000
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    1.2102    1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 13  1  0  0  0  0
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M  END
>  <Mol_ID> (1,637)
4534

>  <Formula> (1,637)
C15H22O3

>  <MolWeight> (1,637)
250.33338

>  <Cat> (1,637)
S9093

>  <Name> (1,637)
Nardosinone

>  <Target> (1,637)
Others

>  <Form> (1,637)
free base

>  <CAS> (1,637)
23720-80-1

>  <URL> (1,637)
https://www.selleckchem.com/products/nardosinone.html

$$$$
S9094 Pogostone.cdx
csChFnd80/07142514352D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.6327    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,638)
4535

>  <Formula> (1,638)
C12H16O4

>  <MolWeight> (1,638)
224.25304

>  <Cat> (1,638)
S9094

>  <Name> (1,638)
Pogostone

>  <Target> (1,638)
Anti-infection

>  <Form> (1,638)
free base

>  <CAS> (1,638)
23800-56-8

>  <URL> (1,638)
https://www.selleckchem.com/products/pogostone.html

$$$$
S9098 Dehydrodiisoeugenol.cdx
csChFnd80/07142514352D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,639)
4538

>  <Formula> (1,639)
C20H22O4

>  <MolWeight> (1,639)
326.38628

>  <Cat> (1,639)
S9098

>  <Name> (1,639)
Dehydrodiisoeugenol

>  <Target> (1,639)
Immunology & Inflammation related

>  <Form> (1,639)
free base

>  <CAS> (1,639)
2680-81-1

>  <URL> (1,639)
https://www.selleckchem.com/products/dehydrodiisoeugenol.html

$$$$
S9100 Fraxinellone.cdx
csChFnd80/07142514352D

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    4.6786    7.4763    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
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  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
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 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,640)
4540

>  <Formula> (1,640)
C14H16O3

>  <MolWeight> (1,640)
232.27504

>  <Cat> (1,640)
S9100

>  <Name> (1,640)
Fraxinellone

>  <Target> (1,640)
Immunology & Inflammation related

>  <Form> (1,640)
free base

>  <CAS> (1,640)
28808-62-0

>  <URL> (1,640)
https://www.selleckchem.com/products/fraxinellone.html

$$$$

csChFnd80/07142514352D

 25 28  0  0  0  0  0  0  0  0999 V2000
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 14  6  1  0  0  0  0
 12 15  1  1  0  0  0
 14 15  1  1  0  0  0
  4 16  1  0  0  0  0
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  2 18  1  1  0  0  0
  3 19  1  1  0  0  0
 13 20  1  6  0  0  0
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  7 23  2  0  0  0  0
  9 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,641)
4541

>  <Formula> (1,641)
C20H28O5

>  <MolWeight> (1,641)
348.43332

>  <Cat> (1,641)
S9101

>  <Name> (1,641)
Ingenol

>  <Target> (1,641)
PKC

>  <Form> (1,641)
free base

>  <CAS> (1,641)
30220-46-3

>  <URL> (1,641)
https://www.selleckchem.com/products/ingenol.html

$$$$
S9107 Glycitein.cdx
csChFnd80/07142514352D

 21 23  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    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    4.2000    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
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  2  5  1  0  0  0  0
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  7 12  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 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> (1,642)
4545

>  <Formula> (1,642)
C16H12O5

>  <MolWeight> (1,642)
284.26348

>  <Cat> (1,642)
S9107

>  <Name> (1,642)
Glycitein

>  <Target> (1,642)
ROS

>  <Form> (1,642)
free base

>  <CAS> (1,642)
40957-83-3

>  <URL> (1,642)
https://www.selleckchem.com/products/glycitein.html

$$$$
S9113 Ononin.cdx
csChFnd80/07142514352D

 31 34  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    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    1.4000    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
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    6.0622    2.1000    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    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 21  2  0  0  0  0
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 20 24  1  6  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  1  0  0  0
 23 28  1  1  0  0  0
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M  END
>  <Mol_ID> (1,643)
4551

>  <Formula> (1,643)
C22H22O9

>  <MolWeight> (1,643)
430.40468

>  <Cat> (1,643)
S9113

>  <Name> (1,643)
Ononin

>  <Synonyms> (1,643)
Formononetin glucoside, Formononetin 7-O-glucoside

>  <Target> (1,643)
Anti-infection,Immunology & Inflammation related

>  <Form> (1,643)
free base

>  <CAS> (1,643)
486-62-4

>  <URL> (1,643)
https://www.selleckchem.com/products/ononin.html

$$$$
S9115 Wogonoside.cdx
csChFnd80/07142514352D

 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
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    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7  3  1  0  0  0  0
 15  3  1  0  0  0  0
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 10  6  1  0  0  0  0
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 11  8  1  0  0  0  0
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 20 10  1  0  0  0  0
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 14 13  2  0  0  0  0
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M  END
>  <Mol_ID> (1,644)
4553

>  <Formula> (1,644)
C22H20O11

>  <MolWeight> (1,644)
460.3876

>  <Cat> (1,644)
S9115

>  <Name> (1,644)
Wogonoside

>  <Synonyms> (1,644)
Oroxindin, Wogonin 7-O-glucuronide, Glychionide B

>  <Target> (1,644)
Immunology & Inflammation related

>  <Form> (1,644)
free base

>  <CAS> (1,644)
51059-44-0

>  <URL> (1,644)
https://www.selleckchem.com/products/wogonoside.html

$$$$
S9118 Beta-Asarone.cdx
csChFnd80/07142514352D

 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
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 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,645)
4554

>  <Formula> (1,645)
C12H16O3

>  <MolWeight> (1,645)
208.25364

>  <Cat> (1,645)
S9118

>  <Name> (1,645)
Beta-Asarone

>  <Target> (1,645)
Others

>  <Form> (1,645)
free base

>  <CAS> (1,645)
5273-86-9

>  <URL> (1,645)
https://www.selleckchem.com/products/beta-asarone.html

$$$$
S9119 Leonuride.cdx
csChFnd80/07142514352D

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  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  1  0  0  0
  7  4  1  0  0  0  0
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  2  9  1  1  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
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  4 17  1  6  0  0  0
  5 18  1  6  0  0  0
  7 19  1  1  0  0  0
  1 20  1  1  0  0  0
 10 21  1  1  0  0  0
 22 20  1  0  0  0  0
 10 23  1  6  0  0  0
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  2  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,646)
4555

>  <Formula> (1,646)
C15H24O9

>  <MolWeight> (1,646)
348.34566

>  <Cat> (1,646)
S9119

>  <Name> (1,646)
Leonuride

>  <Synonyms> (1,646)
Ajugol

>  <Target> (1,646)
Others

>  <Form> (1,646)
free base

>  <CAS> (1,646)
52949-83-4

>  <URL> (1,646)
https://www.selleckchem.com/products/leonuride.html

$$$$
S9120 Scutellarein.cdx
csChFnd80/07142514352D

 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
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    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
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    8.5242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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  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
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M  END
>  <Mol_ID> (1,647)
4556

>  <Formula> (1,647)
C15H10O6

>  <MolWeight> (1,647)
286.2363

>  <Cat> (1,647)
S9120

>  <Name> (1,647)
Scutellarein

>  <Synonyms> (1,647)
6-Hydroxyapigenin

>  <Target> (1,647)
Antiviral,Immunology & Inflammation related

>  <Form> (1,647)
free base/salt 

>  <CAS> (1,647)
529-53-3

>  <URL> (1,647)
https://www.selleckchem.com/products/scutellarein.html

$$$$
S9121 Irigenin.cdx
csChFnd80/07142514352D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.2744    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1998    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
    2.4249    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 O   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
    8.4868    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9116    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
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  4  7  2  0  0  0  0
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 17 18  2  0  0  0  0
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 18 20  1  0  0  0  0
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 16 24  1  0  0  0  0
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M  END
>  <Mol_ID> (1,648)
4557

>  <Formula> (1,648)
C18H16O8

>  <MolWeight> (1,648)
360.31484

>  <Cat> (1,648)
S9121

>  <Name> (1,648)
Irigenin

>  <Target> (1,648)
Others

>  <Form> (1,648)
free base

>  <CAS> (1,648)
548-76-5

>  <URL> (1,648)
https://www.selleckchem.com/products/irigenin.html

$$$$
S9122 Tectorigenin.cdx
csChFnd80/07142514352D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.8473    2.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8473    0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0651    2.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    2.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0651    0.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2879    2.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0651    4.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6294    4.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2879    0.7132    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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  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
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 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
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,649)
4558

>  <Formula> (1,649)
C16H12O6

>  <MolWeight> (1,649)
300.26288

>  <Cat> (1,649)
S9122

>  <Name> (1,649)
Tectorigenin

>  <Target> (1,649)
Bacterial,Estrogen/progestogen Receptor

>  <Form> (1,649)
free base

>  <CAS> (1,649)
548-77-6

>  <URL> (1,649)
https://www.selleckchem.com/products/tectorigenin.html

$$$$
S9126 Schizandrol B.cdx
csChFnd80/07142514352D

 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
    5.0828    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.3690    2.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    5.0255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0218    2.9591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,650)
4561

>  <Formula> (1,650)
C23H28O7

>  <MolWeight> (1,650)
416.46422

>  <Cat> (1,650)
S9126

>  <Name> (1,650)
Schizandrol B

>  <Synonyms> (1,650)
Gomisin A, Besigomsin, Wuweizi alcohol B, Gamma-Schisandrin

>  <Target> (1,650)
Others

>  <Form> (1,650)
free base

>  <CAS> (1,650)
58546-54-6

>  <URL> (1,650)
https://www.selleckchem.com/products/schizandrol-b.html

$$$$
S9127 Carnosol.cdx
csChFnd80/07142514352D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4021    3.6845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.6433    2.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2137    1.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
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  3 25  1  6  0  0  0
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  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 13 10  1  1  0  0  0
 12 17  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,651)
4562

>  <Formula> (1,651)
C20H26O4

>  <MolWeight> (1,651)
330.41804

>  <Cat> (1,651)
S9127

>  <Name> (1,651)
Carnosol

>  <Target> (1,651)
Immunology & Inflammation related

>  <Form> (1,651)
free base

>  <CAS> (1,651)
5957-80-2

>  <URL> (1,651)
https://www.selleckchem.com/products/carnosol.html

$$$$
S9132 Harpagide.cdx
csChFnd80/07142514352D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.8498    5.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.9802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    5.2802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.9802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    5.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.3802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  1  0  0  0
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  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
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  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
  2 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 20 21  1  0  0  0  0
 14 21  1  0  0  0  0
 15 19  1  0  0  0  0
 13  1  1  1  0  0  0
 21 22  1  1  0  0  0
 15 23  1  1  0  0  0
 14 24  1  1  0  0  0
 21 25  1  6  0  0  0
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M  END
>  <Mol_ID> (1,652)
4565

>  <Formula> (1,652)
C15H24O10

>  <MolWeight> (1,652)
364.34506

>  <Cat> (1,652)
S9132

>  <Name> (1,652)
Harpagide

>  <Target> (1,652)
Immunology & Inflammation related

>  <Form> (1,652)
free base

>  <CAS> (1,652)
6926-08-5

>  <URL> (1,652)
https://www.selleckchem.com/products/harpagide.html

$$$$
S9133 Chicoric acid.cdx
csChFnd80/07142514352D

 34 35  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  1  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
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 O   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
   13.3368    2.8000    0.0000 C   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
    9.6995    4.9000    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
    8.4871    0.0000    0.0000 O   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
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    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
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   15.7617    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
   16.9741    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
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3990    2.1000    0.0000 C   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
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    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6114    2.8000    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
   20.6114    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
  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
  4  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
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
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 10 15  1  0  0  0  0
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 13 17  2  0  0  0  0
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 20 23  2  0  0  0  0
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 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
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 24 28  2  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 29  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 28 31  1  0  0  0  0
 29 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,653)
4566

>  <Formula> (1,653)
C22H18O12

>  <MolWeight> (1,653)
474.37112

>  <Cat> (1,653)
S9133

>  <Name> (1,653)
Chicoric acid

>  <Synonyms> (1,653)
Dicaffeoyltartaric acid

>  <Target> (1,653)
Others

>  <Form> (1,653)
free base

>  <CAS> (1,653)
70831-56-0

>  <URL> (1,653)
https://www.selleckchem.com/products/chicoric-acid.html

$$$$
S9135 Artemisic acid.cdx
csChFnd80/07142514352D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6390    3.5143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4260    4.2096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8293    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    3.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    5.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    1.3944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8293    1.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0423    3.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    6.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    6.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0423    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2818    4.2096    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 18  1  6  0  0  0
  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  6  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  6  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,654)
4568

>  <Formula> (1,654)
C15H22O2

>  <MolWeight> (1,654)
234.33398

>  <Cat> (1,654)
S9135

>  <Name> (1,654)
Artemisic acid

>  <Synonyms> (1,654)
Artemisinic acid

>  <Target> (1,654)
Bacterial

>  <Form> (1,654)
free base

>  <CAS> (1,654)
80286-58-4

>  <URL> (1,654)
https://www.selleckchem.com/products/artemisic-acid.html

$$$$
S9136 Neochlorogenic acid.cdx
csChFnd80/07142514352D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2119    5.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4202    3.4991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6279    4.1913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6284    5.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1052    3.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8992    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6797    2.0985    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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  4 13  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  6  8  1  6  0  0  0
  8  9  1  0  0  0  0
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 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (1,655)
4569

>  <Formula> (1,655)
C16H18O9

>  <MolWeight> (1,655)
354.30872

>  <Cat> (1,655)
S9136

>  <Name> (1,655)
Neochlorogenic acid

>  <Synonyms> (1,655)
Neochlorogenate, 5-O-Caffeoylquinic acid

>  <Target> (1,655)
Antiviral,Bacterial,Immunology & Inflammation related

>  <Form> (1,655)
free base

>  <CAS> (1,655)
906-33-2

>  <URL> (1,655)
https://www.selleckchem.com/products/neochlorogenic-acid.html

$$$$
S9137 Erianin.cdx
csChFnd80/07142514352D

 23 24  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
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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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    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0  0  0  0
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  4  9  1  0  0  0  0
  7  4  2  0  0  0  0
 15  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
 19  7  1  0  0  0  0
  7 10  1  0  0  0  0
 16  8  1  0  0  0  0
  9 11  2  0  0  0  0
 10 17  2  0  0  0  0
 11 18  1  0  0  0  0
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 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 18 16  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,656)
4570

>  <Formula> (1,656)
C18H22O5

>  <MolWeight> (1,656)
318.36428

>  <Cat> (1,656)
S9137

>  <Name> (1,656)
Erianin

>  <Target> (1,656)
IDO/TDO

>  <Form> (1,656)
free base

>  <CAS> (1,656)
95041-90-0

>  <URL> (1,656)
https://www.selleckchem.com/products/erianin.html

$$$$
S9139 5-Methyl-7-methoxyisoflavone.cdx
csChFnd80/07142514352D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.8338    4.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8338    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265    4.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0456    4.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4191    4.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2572    4.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  2  0  0  0  0
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 13 15  1  0  0  0  0
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 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,657)
4572

>  <Formula> (1,657)
C17H14O3

>  <MolWeight> (1,657)
266.29126

>  <Cat> (1,657)
S9139

>  <Name> (1,657)
5-Methyl-7-methoxyisoflavone

>  <Target> (1,657)
Others

>  <Form> (1,657)
free base

>  <CAS> (1,657)
82517-12-2

>  <URL> (1,657)
https://www.selleckchem.com/products/5-methyl-7-methoxyisoflavone.html

$$$$
S9148 Peiminine.cdx
csChFnd80/07142514352D

 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
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    6.9545    4.1425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    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
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 28 30  1  1  0  0  0
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  3 32  1  1  0  0  0
  1 33  1  6  0  0  0
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 18 35  1  6  0  0  0
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M  END
>  <Mol_ID> (1,658)
4578

>  <Formula> (1,658)
C27H43NO3

>  <MolWeight> (1,658)
429.63522

>  <Cat> (1,658)
S9148

>  <Name> (1,658)
Peiminine

>  <Synonyms> (1,658)
Verticinone, Zhebeinone, Raddeanine

>  <Target> (1,658)
Immunology & Inflammation related

>  <Form> (1,658)
free base

>  <CAS> (1,658)
18059-10-4

>  <URL> (1,658)
https://www.selleckchem.com/products/peiminine.html

$$$$
S9151 Praeruptorin E.cdx
csChFnd80/07142514352D

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    1.2126    4.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2713    8.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    9.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4839    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6967    8.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4837    6.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    6.9720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4  9  1  0  0  0  0
 13 16  1  0  0  0  0
  5  6  1  0  0  0  0
 13 17  1  0  0  0  0
  6  7  1  0  0  0  0
 15 18  1  6  0  0  0
  7  8  1  0  0  0  0
 14 19  1  6  0  0  0
  8  9  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
  7 10  2  0  0  0  0
 21 22  1  0  0  0  0
 11 12  1  0  0  0  0
 22 23  1  0  0  0  0
 12  2  2  0  0  0  0
 22 24  1  0  0  0  0
  5 11  2  0  0  0  0
 19 25  1  0  0  0  0
  2  3  1  0  0  0  0
 25 26  1  0  0  0  0
  3  4  2  0  0  0  0
 26 27  1  0  0  0  0
  4  5  1  0  0  0  0
 26 28  2  0  0  0  0
 11 15  1  0  0  0  0
 28 29  1  0  0  0  0
 12  1  1  0  0  0  0
 25 30  2  0  0  0  0
  1 13  1  0  0  0  0
 20 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,659)
4581

>  <Formula> (1,659)
C24H28O7

>  <MolWeight> (1,659)
428.47492

>  <Cat> (1,659)
S9151

>  <Name> (1,659)
Praeruptorin E

>  <Target> (1,659)
Calcium Channel

>  <Form> (1,659)
free base

>  <CAS> (1,659)
78478-28-1

>  <URL> (1,659)
https://www.selleckchem.com/products/praeruptorin-e.html

$$$$
S9152 Epiberberine.cdx
csChFnd80/07142514352D

 25 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    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
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 N   0  3  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
    8.4870    6.3000    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
    7.2746    4.2000    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
   11.9523    7.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    8.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    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
    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
    2.4249    4.2000    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    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
    1.2124    2.1000    0.0000 O   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
    3.6373    0.7000    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
  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
  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
  1 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 15  2  0  0  0  0
 11 15  1  0  0  0  0
 16 17  2  0  0  0  0
 15 17  1  0  0  0  0
  7 14  1  0  0  0  0
  8 16  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
  1 21  2  0  0  0  0
  2 18  2  0  0  0  0
 22 23  1  0  0  0  0
 19 22  1  0  0  0  0
 24 25  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,660)
4582

>  <Formula> (1,660)
C20H18NO4+

>  <MolWeight> (1,660)
336.36122

>  <Cat> (1,660)
S9152

>  <Name> (1,660)
Epiberberine

>  <Target> (1,660)
Others

>  <Form> (1,660)
free base

>  <CAS> (1,660)
6873-09-2

>  <URL> (1,660)
https://www.selleckchem.com/products/epiberberine.html

$$$$
S9154 Chelidonine.cdx
csChFnd80/07142514352D

 28 33  0  0  0  0  0  0  0  0999 V2000
    5.7917    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5792    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7201    6.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    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
   11.6818    5.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1124    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    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 27  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  6  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  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  1  0  0  0
  7 15  1  0  0  0  0
  7 13  1  0  0  0  0
  8 16  2  0  0  0  0
  9 11  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  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 26  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,661)
4584

>  <Formula> (1,661)
C20H19NO5

>  <MolWeight> (1,661)
353.36856

>  <Cat> (1,661)
S9154

>  <Name> (1,661)
Chelidonine

>  <Synonyms> (1,661)
Stylophorin, Helidonine

>  <Target> (1,661)
AChR

>  <Form> (1,661)
free base

>  <CAS> (1,661)
476-32-4

>  <URL> (1,661)
https://www.selleckchem.com/products/chelidonine.html

$$$$
S9155 Aurantio-obtusin.cdx
csChFnd80/07142514352D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    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    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  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
    6.0622    2.1000    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
    7.2746    4.2000    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
    8.4870    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
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   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
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   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
    3.6373    0.7000    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
    0.0000    2.8000    0.0000 C   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
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 24  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
  3 21  1  0  0  0  0
  5  4  1  0  0  0  0
  5  8  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7 16  2  0  0  0  0
  7 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9  8  1  0  0  0  0
  9 14  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
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,662)
4585

>  <Formula> (1,662)
C17H14O7

>  <MolWeight> (1,662)
330.28886

>  <Cat> (1,662)
S9155

>  <Name> (1,662)
Aurantio-obtusin

>  <Target> (1,662)
Others

>  <Form> (1,662)
free base

>  <CAS> (1,662)
67979-25-3

>  <URL> (1,662)
https://www.selleckchem.com/products/aurantio-obtusin.html

$$$$
S9162 Rubimaillin.cdx
csChFnd80/07142514352D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.7915    5.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969    4.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9978    6.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784    6.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0112    3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924    3.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2044    5.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925    7.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772    5.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2108    4.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0112    2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793    4.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4089    6.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    8.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839    6.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4232    3.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8045    1.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2295    1.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4072    7.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8045    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  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  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  2  0  0  0  0
 13 20  2  0  0  0  0
 14 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,663)
4588

>  <Formula> (1,663)
C17H16O4

>  <MolWeight> (1,663)
284.30654

>  <Cat> (1,663)
S9162

>  <Name> (1,663)
Rubimaillin

>  <Synonyms> (1,663)
Mollugin

>  <Target> (1,663)
Acyltransferase

>  <Form> (1,663)
free base

>  <CAS> (1,663)
55481-88-4

>  <URL> (1,663)
https://www.selleckchem.com/products/rubimaillin.html

$$$$
S9163 Rhapontigenin.cdx
csChFnd80/07142514352D

 19 20  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
    4.8497    4.2000    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
    2.4249    1.4000    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
    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
    2.4249    0.0000    0.0000 O   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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P450 (e.g. CYP17)

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free base

>  <CAS> (1,664)
500-65-2

>  <URL> (1,664)
https://www.selleckchem.com/products/rhapontigenin.html

$$$$
S9164 Curdione.cdx
csChFnd80/07142514352D

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free base

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13657-68-6

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https://www.selleckchem.com/products/curdione.html

$$$$
S9166 Griffonilide.cdx
csChFnd80/07142514352D

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Griffonilide

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free base

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61371-55-9

>  <URL> (1,666)
https://www.selleckchem.com/products/griffonilide.html

$$$$
S9167 Columbin.cdx
csChFnd80/07142514352D

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4592

>  <Formula> (1,667)
C20H22O6

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358.38508

>  <Cat> (1,667)
S9167

>  <Name> (1,667)
Columbin

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Immunology & Inflammation related

>  <Form> (1,667)
free base

>  <CAS> (1,667)
546-97-4

>  <URL> (1,667)
https://www.selleckchem.com/products/columbin.html

$$$$
S9168 Periplogenin.cdx
csChFnd80/07142514352D

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4593

>  <Formula> (1,668)
C23H34O5

>  <MolWeight> (1,668)
390.51306

>  <Cat> (1,668)
S9168

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Periplogenin

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Desoxostrophanthidin, 5-beta-Hydroxydigitoxigenin

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free base

>  <CAS> (1,668)
514-39-6

>  <URL> (1,668)
https://www.selleckchem.com/products/periplogenin.html

$$$$
S9172 Phellodendrine.cdx
csChFnd80/07142514352D

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  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
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 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> (1,669)
4596

>  <Formula> (1,669)
C20H24NO4+

>  <MolWeight> (1,669)
342.40886

>  <Cat> (1,669)
S9172

>  <Name> (1,669)
Phellodendrine

>  <Target> (1,669)
Immunology & Inflammation related

>  <Form> (1,669)
free base

>  <CAS> (1,669)
6873-13-8

>  <URL> (1,669)
https://www.selleckchem.com/products/phellodendrine.html

$$$$
S9173 Sec-O-Glucosylhamaudol.cdx
csChFnd80/07142514352D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.7156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.8156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9659    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8658    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    5.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    7.6156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4870    5.5156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.9156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  2  0  0  0  0
  1  4  1  0  0  0  0
 10  2  2  0  0  0  0
  3  2  1  0  0  0  0
  2 30  1  0  0  0  0
  3  8  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 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6  7  1  0  0  0  0
  7 18  1  6  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  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
 13 31  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  1  0  0  0
 22 23  1  0  0  0  0
 22 28  1  6  0  0  0
 23 24  1  0  0  0  0
 23 26  1  1  0  0  0
 24 27  1  6  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,670)
4597

>  <Formula> (1,670)
C21H26O10

>  <MolWeight> (1,670)
438.42514

>  <Cat> (1,670)
S9173

>  <Name> (1,670)
Sec-O-Glucosylhamaudol

>  <Synonyms> (1,670)
Hamaudol 3-glucoside

>  <Target> (1,670)
Others

>  <Form> (1,670)
free base

>  <CAS> (1,670)
80681-44-3

>  <URL> (1,670)
https://www.selleckchem.com/products/sec-o-glucosylhamaudol.html

$$$$
S9174 Xanthotoxol.cdx
csChFnd80/07142514352D

 15 17  0  0  0  0  0  0  0  0999 V2000
    3.6407    2.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    3.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    1.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8347    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    4.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521    2.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    3.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014    3.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3887    1.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3864    3.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    2.7914    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
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  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
 12 15  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,671)
4598

>  <Formula> (1,671)
C11H6O4

>  <MolWeight> (1,671)
202.16294

>  <Cat> (1,671)
S9174

>  <Name> (1,671)
Xanthotoxol

>  <Synonyms> (1,671)
8-Hydroxypsoralen, 8-Hydroxypsoralene, 8-Hydroxyfuranocoumarin, Psoralen

>  <Target> (1,671)
5-HT Receptor,Immunology & Inflammation related

>  <Form> (1,671)
free base

>  <CAS> (1,671)
2009-24-7

>  <URL> (1,671)
https://www.selleckchem.com/products/xanthotoxol.html

$$$$
S9176 Pimpinellin.cdx
csChFnd80/07142514352D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.9000    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
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408    6.2694    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
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    5.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5331    6.4157    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
    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
    7.2746    2.1000    0.0000 O   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
    1.2124    2.8000    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
    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
  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  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,672)
4599

>  <Formula> (1,672)
C13H10O5

>  <MolWeight> (1,672)
246.2155

>  <Cat> (1,672)
S9176

>  <Name> (1,672)
Pimpinellin

>  <Target> (1,672)
GABA Receptor

>  <Form> (1,672)
free base

>  <CAS> (1,672)
131-12-4

>  <URL> (1,672)
https://www.selleckchem.com/products/pimpinellin.html

$$$$
S9178 Sinapine thiocyanate.cdx
csChFnd80/07142514352D

 25 24  0  0  0  0  0  0  0  0999 V2000
   10.8975    4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1100    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3224    4.9032    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.5348    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4225    5.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2223    5.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6851    4.2032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4727    4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2602    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478    4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4727    6.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8354    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    4.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076    2.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3033    4.3380    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
   17.7033    4.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1033    4.3380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2173    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
  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
  3  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 17 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  3  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,673)
4600

>  <Formula> (1,673)
C17H24N2O5S

>  <MolWeight> (1,673)
368.44786

>  <Cat> (1,673)
S9178

>  <Name> (1,673)
Sinapine thiocyanate

>  <Target> (1,673)
Others

>  <Form> (1,673)
free base

>  <CAS> (1,673)
7431-77-8

>  <URL> (1,673)
https://www.selleckchem.com/products/sinapine-thiocyanate.html

$$$$
S9179 Catharanthine hemitartrate.cdx
csChFnd80/07142514352D

 37 40  0  0  0  0  0  0  0  0999 V2000
    5.7877    8.8583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3885    9.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1021   10.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    8.7310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9325    9.5262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1709   10.9095    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.1568    8.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8178    7.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553   10.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213    9.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1568    7.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7877    7.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9926   11.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0121    6.7912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5225   11.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3760   11.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3424    6.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4288    9.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172   11.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699    9.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567    5.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7486    9.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3815   11.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9325    8.2699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8165    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3916    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0289    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2414    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6054    6.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  4  1  0  0  0  0
 11 14  1  0  0  0  0
 12  1  1  0  0  0  0
 13  3  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 17  8  1  0  0  0  0
 18  7  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  2  0  0  0  0
 24 20  2  0  0  0  0
 14 25  1  6  0  0  0
  5 26  1  1  0  0  0
  6 15  1  0  0  0  0
  7 11  2  0  0  0  0
 13 16  1  0  0  0  0
  9 10  2  0  0  0  0
 23 24  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  1  8  1  1  0  0  0
  9  3  1  0  0  0  0
 28 27  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 30  2  0  0  0  0
 32 29  2  0  0  0  0
 33 27  1  0  0  0  0
 34 28  1  0  0  0  0
 35 30  1  0  0  0  0
 36 29  1  0  0  0  0
  8 37  2  0  0  0  0
M  END
>  <Mol_ID> (1,674)
4601

>  <Formula> (1,674)
C25H30N2O8

>  <MolWeight> (1,674)
486.5143

>  <Cat> (1,674)
S9179

>  <Name> (1,674)
Catharanthine hemitartrate

>  <Target> (1,674)
AChR

>  <Form> (1,674)
free base

>  <CAS> (1,674)
4168-17-6

>  <URL> (1,674)
https://www.selleckchem.com/products/catharanthine-hemitartrate.html

$$$$
S9180 Tussilagone.cdx
csChFnd80/07142514352D

 31 32  0  0  0  0  0  0  0  0999 V2000
    8.5145    4.6623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5145    6.0671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8922    4.2302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2989    3.9439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2989    6.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8922    6.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6647    5.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1618    3.5171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0941    4.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2989    2.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0941    6.0508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2989    8.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0533    5.3647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1942    2.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4151    4.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1048    1.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5036    1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8569    6.7478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4260    1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    6.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6144    2.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4260    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363    6.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    4.6461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363    8.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    8.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    8.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9629    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2167    7.2773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8922    2.8362    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 29  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 30  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
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  1  0  0  0
  9 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  1  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,675)
4602

>  <Formula> (1,675)
C23H34O5

>  <MolWeight> (1,675)
390.51306

>  <Cat> (1,675)
S9180

>  <Name> (1,675)
Tussilagone

>  <Target> (1,675)
Immunology & Inflammation related

>  <Form> (1,675)
free base

>  <CAS> (1,675)
104012-37-5

>  <URL> (1,675)
https://www.selleckchem.com/products/tussilagone.html

$$$$
S9182 Crebanine.cdx
csChFnd80/07142514352D

 26 30  0  0  0  0  0  0  0  0999 V2000
    6.0836    4.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3018    4.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    4.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0836    6.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3018    2.7707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5242    4.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    2.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550    4.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3018    6.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0364    7.1102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0836    2.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5242    2.0741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5242    6.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7385    4.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550    2.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    4.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9678    8.3288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5864    8.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7385    2.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5242    0.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    2.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550    0.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    2.0741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4530    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3018    1.3650    0.0000 H   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 12  1  0  0  0  0
  5 26  1  1  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 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
  9 13  1  0  0  0  0
 10 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,676)
4604

>  <Formula> (1,676)
C20H21NO4

>  <MolWeight> (1,676)
339.38504

>  <Cat> (1,676)
S9182

>  <Name> (1,676)
Crebanine

>  <Target> (1,676)
Apoptosis related

>  <Form> (1,676)
free base

>  <CAS> (1,676)
25127-29-1

>  <URL> (1,676)
https://www.selleckchem.com/products/crebanine.html

$$$$
S9185 Nitidine Chloride.cdx
csChFnd80/07142514352D

 27 30  0  0  0  0  0  0  0  0999 V2000
    7.0570    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2956    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0570    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340    4.2102    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.2956    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4927    2.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0570    4.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6214    4.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4927    4.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7209    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7209    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9440    2.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9440    4.8452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9440    0.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1149    4.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0787    6.1886    0.0000 Cl  0  5  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
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 12  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  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  2  0  0  0  0
 17 21  1  0  0  0  0
 17 20  1  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 26  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,677)
4607

>  <Formula> (1,677)
C21H18ClNO4

>  <MolWeight> (1,677)
383.82492

>  <Cat> (1,677)
S9185

>  <Name> (1,677)
Nitidine Chloride

>  <Target> (1,677)
Anti-infection

>  <Form> (1,677)
free base

>  <CAS> (1,677)
13063-04-2

>  <URL> (1,677)
https://www.selleckchem.com/products/nitidine-chloride.html

$$$$
S9188 Magnoflorinechloride.cdx
csChFnd80/07142514352D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    4.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.3156    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4870    5.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5595    0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3593    1.2649    0.0000 Cl  0  5  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
  3 26  1  6  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  2  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 22  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,678)
4609

>  <Formula> (1,678)
C20H24ClNO4

>  <MolWeight> (1,678)
377.86186

>  <Cat> (1,678)
S9188

>  <Name> (1,678)
Magnoflorine chloride

>  <Synonyms> (1,678)
Escholine chloride, Thalictrine chloride, Corytuberine methochloride

>  <Target> (1,678)
Others

>  <Form> (1,678)
free base

>  <CAS> (1,678)
6681-18-1

>  <URL> (1,678)
https://www.selleckchem.com/products/magnoflorinechloride.html

$$$$
S9194 Toddalolactone.cdx
csChFnd80/07142514352D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.0668    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,679)
4613

>  <Formula> (1,679)
C16H20O6

>  <MolWeight> (1,679)
308.3264

>  <Cat> (1,679)
S9194

>  <Name> (1,679)
Toddalolactone

>  <Target> (1,679)
PAI-1

>  <Form> (1,679)
Toddalolactone

>  <CAS> (1,679)
483-90-9

>  <URL> (1,679)
https://www.selleckchem.com/products/toddalolactone.html

$$$$
S9204 Oroxylin A.cdx
csChFnd80/07142514352D

 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
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M  END
>  <Mol_ID> (1,680)
4617

>  <Formula> (1,680)
C16H12O5

>  <MolWeight> (1,680)
284.26348

>  <Cat> (1,680)
S9204

>  <Name> (1,680)
Oroxylin A

>  <Synonyms> (1,680)
6-Methoxybaicalein

>  <Target> (1,680)
Immunology & Inflammation related

>  <Form> (1,680)
free base

>  <CAS> (1,680)
480-11-5

>  <URL> (1,680)
https://www.selleckchem.com/products/oroxylin-a.html

$$$$
S9205 Hydroxygenkwanin.cdx
csChFnd80/07142514352D

 22 24  0  0  0  0  0  0  0  0999 V2000
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    4.8497    3.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,681)
4618

>  <Formula> (1,681)
C16H12O6

>  <MolWeight> (1,681)
300.26288

>  <Cat> (1,681)
S9205

>  <Name> (1,681)
Hydroxygenkwanin

>  <Synonyms> (1,681)
7-O-Methylluteolin

>  <Target> (1,681)
Antioxidant

>  <Form> (1,681)
free base

>  <CAS> (1,681)
20243-59-8

>  <URL> (1,681)
https://www.selleckchem.com/products/hydroxygenkwanin.html

$$$$
S9206 Hydroprotopine.cdx
csChFnd80/07142514352D

 26 31  0  0  0  0  0  0  0  0999 V2000
    2.1481    6.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1481    4.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3632    4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7931    4.1991    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    6.9985    6.2986    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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>  <Mol_ID> (1,682)
4619

>  <Formula> (1,682)
C20H20NO5+

>  <MolWeight> (1,682)
354.3765

>  <Cat> (1,682)
S9206

>  <Name> (1,682)
Hydroprotopine

>  <Synonyms> (1,682)
W1171

>  <Target> (1,682)
Others

>  <Form> (1,682)
free base

>  <CAS> (1,682)
128397-41-1

>  <URL> (1,682)
https://www.selleckchem.com/products/hydroprotopine.html

$$$$
S9219 Huperzine B.cdx
csChFnd80/07142514352D

 20 23  0  0  0  0  0  0  0  0999 V2000
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    4.8276    0.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4159    2.8007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,683)
4624

>  <Formula> (1,683)
C16H20N2O

>  <MolWeight> (1,683)
256.3428

>  <Cat> (1,683)
S9219

>  <Name> (1,683)
Huperzine B

>  <Target> (1,683)
AChR

>  <Form> (1,683)
free base

>  <CAS> (1,683)
103548-82-9

>  <URL> (1,683)
https://www.selleckchem.com/products/huperzine-b.html

$$$$
S9220 Stylopine hydrochloride.cdx
csChFnd80/07142514352D

 26 30  0  0  0  0  0  0  0  0999 V2000
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    5.7917    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,684)
4625

>  <Formula> (1,684)
C19H18ClNO4

>  <MolWeight> (1,684)
359.80352

>  <Cat> (1,684)
S9220

>  <Name> (1,684)
Stylopine hydrochloride

>  <Synonyms> (1,684)
Tetrahydrocoptisine hydrochloride, Coptisine hydrochloride

>  <Target> (1,684)
Immunology & Inflammation related

>  <Form> (1,684)
free base

>  <CAS> (1,684)
96087-21-7

>  <URL> (1,684)
https://www.selleckchem.com/products/stylopine-hydrochloride.html

$$$$
S9221 Ferulaldehyde.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,685)
4626

>  <Formula> (1,685)
C10H10O3

>  <MolWeight> (1,685)
178.1846

>  <Cat> (1,685)
S9221

>  <Name> (1,685)
Ferulaldehyde

>  <Synonyms> (1,685)
Coniferaldehyde, Ferulyl aldehyde

>  <Target> (1,685)
Heme Oxygenase

>  <Form> (1,685)
free base

>  <CAS> (1,685)
458-36-6

>  <URL> (1,685)
https://www.selleckchem.com/products/ferulaldehyde.html

$$$$
S9223 Talatisamine.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,686)
4628

>  <Formula> (1,686)
C24H39NO5

>  <MolWeight> (1,686)
421.57016

>  <Cat> (1,686)
S9223

>  <Name> (1,686)
Talatisamine

>  <Target> (1,686)
ADC Cytotoxin,Potassium Channel

>  <Form> (1,686)
free base

>  <CAS> (1,686)
20501-56-8

>  <URL> (1,686)
https://www.selleckchem.com/products/talatisamine.html

$$$$

csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,687)
4630

>  <Formula> (1,687)
C16H11N3O2

>  <MolWeight> (1,687)
277.27744

>  <Cat> (1,687)
S2009

>  <Name> (1,687)
Indirubin-3'-monoxime

>  <Synonyms> (1,687)
Indirubin-3'-oxime

>  <Target> (1,687)
CDK

>  <Form> (1,687)
Free Base

>  <CAS> (1,687)
160807-49-8

>  <URL> (1,687)
http://www.selleck.cn/products/indirubin-3-monoxime.html

$$$$

csChFnd80/07142514352D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,688)
4631

>  <Formula> (1,688)
C20H20N4O3S

>  <MolWeight> (1,688)
396.4628

>  <Cat> (1,688)
S2039

>  <Name> (1,688)
IRAK inhibitor 6

>  <Synonyms> (1,688)
N/A

>  <Target> (1,688)
IRAK

>  <Form> (1,688)
Free Base

>  <CAS> (1,688)
1042672-97-8

>  <URL> (1,688)
http://www.selleck.cn/products/irak-inhibitor-6.html

$$$$
S9225 Santalol.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,689)
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C15H24O

>  <MolWeight> (1,689)
220.35046

>  <Cat> (1,689)
S9225

>  <Name> (1,689)
Santalol

>  <Target> (1,689)
Immunology & Inflammation related

>  <Form> (1,689)
free base

>  <CAS> (1,689)
11031-45-1

>  <URL> (1,689)
https://www.selleckchem.com/products/santalol.html

$$$$
S9228 Schisandrin C.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,690)
4635

>  <Formula> (1,690)
C22H24O6

>  <MolWeight> (1,690)
384.42236

>  <Cat> (1,690)
S9228

>  <Name> (1,690)
Schisandrin C

>  <Target> (1,690)
Immunology & Inflammation related

>  <Form> (1,690)
free base

>  <CAS> (1,690)
61301-33-5

>  <URL> (1,690)
https://www.selleckchem.com/products/schisandrin-c.html

$$$$
S9229 Linderane.cdx
csChFnd80/07142514352D

 20 23  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,691)
4636

>  <Formula> (1,691)
C15H16O4

>  <MolWeight> (1,691)
260.28514

>  <Cat> (1,691)
S9229

>  <Name> (1,691)
Linderane

>  <Target> (1,691)
PDE

>  <Form> (1,691)
free base

>  <CAS> (1,691)
13476-25-0

>  <URL> (1,691)
https://www.selleckchem.com/products/linderane.html

$$$$
S9233 Imperialine.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,692)
4639

>  <Formula> (1,692)
C27H43NO3

>  <MolWeight> (1,692)
429.63522

>  <Cat> (1,692)
S9233

>  <Name> (1,692)
Imperialine

>  <Synonyms> (1,692)
Sipeimine, Kashmirine

>  <Target> (1,692)
ADC Cytotoxin

>  <Form> (1,692)
free base

>  <CAS> (1,692)
61825-98-7

>  <URL> (1,692)
https://www.selleckchem.com/products/imperialine.html

$$$$
S9236 ¦Á-Cyperone.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,693)
4641

>  <Formula> (1,693)
C15H22O

>  <MolWeight> (1,693)
218.33458

>  <Cat> (1,693)
S9236

>  <Name> (1,693)
¦Á-Cyperone

>  <Target> (1,693)
COX,Interleukins

>  <Form> (1,693)
free base

>  <CAS> (1,693)
473-08-5

>  <URL> (1,693)
https://www.selleckchem.com/products/alpha-cyperone.html

$$$$
S9238 Polygalic acid.cdx
csChFnd80/07142514352D

 38 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,694)
4642

>  <Formula> (1,694)
C29H44O6

>  <MolWeight> (1,694)
488.65606

>  <Cat> (1,694)
S9238

>  <Name> (1,694)
Polygalic acid

>  <Synonyms> (1,694)
Senegenic acid

>  <Target> (1,694)
Others

>  <Form> (1,694)
free base

>  <CAS> (1,694)
1260-04-4

>  <URL> (1,694)
https://www.selleckchem.com/products/polygalic-acid.html

$$$$
S9239 Isocorynoxeine.cdx
csChFnd80/07142514352D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6410    4.1806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,695)
4643

>  <Formula> (1,695)
C22H26N2O4

>  <MolWeight> (1,695)
382.45284

>  <Cat> (1,695)
S9239

>  <Name> (1,695)
Isocorynoxeine

>  <Synonyms> (1,695)
7-Isocorynoxeine

>  <Target> (1,695)
5-HT Receptor

>  <Form> (1,695)
free base

>  <CAS> (1,695)
51014-29-0

>  <URL> (1,695)
https://www.selleckchem.com/products/isocorynoxeine.html

$$$$
S9243 Protosappanin B.cdx
csChFnd80/07142514352D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,696)
4647

>  <Formula> (1,696)
C16H16O6

>  <MolWeight> (1,696)
304.29464

>  <Cat> (1,696)
S9243

>  <Name> (1,696)
Protosappanin B

>  <Synonyms> (1,696)
FT-0689654, Q-100961

>  <Target> (1,696)
Immunology & Inflammation related

>  <Form> (1,696)
free base

>  <CAS> (1,696)
102036-29-3

>  <URL> (1,696)
https://www.selleckchem.com/products/protosappanin-b.html

$$$$
S9245 Phellodendrine chloride.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,697)
4648

>  <Formula> (1,697)
C20H24ClNO4

>  <MolWeight> (1,697)
377.86186

>  <Cat> (1,697)
S9245

>  <Name> (1,697)
Phellodendrine chloride

>  <Target> (1,697)
Immunology & Inflammation related

>  <Form> (1,697)
free base

>  <CAS> (1,697)
104112-82-5

>  <URL> (1,697)
https://www.selleckchem.com/products/phellodendrine-chloride.html

$$$$
S9250 Isosilybin.cdx
csChFnd80/07142514352D

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   14.5492    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,698)
4651

>  <Formula> (1,698)
C25H22O10

>  <MolWeight> (1,698)
482.43618

>  <Cat> (1,698)
S9250

>  <Name> (1,698)
Isosilybin

>  <Synonyms> (1,698)
Silymarin, Isosilybinin, Q-100795

>  <Target> (1,698)
P450 (e.g. CYP17)

>  <Form> (1,698)
free base

>  <CAS> (1,698)
72581-71-6

>  <URL> (1,698)
https://www.selleckchem.com/products/isosilybin.html

$$$$
S9251 Oxypeucedanin.cdx
csChFnd80/07142514352D

 21 24  0  0  0  0  0  0  0  0999 V2000
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    4.5664    8.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 12  1  0  0  0  0
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 15 16  1  0  0  0  0
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 18 21  1  0  0  0  0
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  4 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,699)
4652

>  <Formula> (1,699)
C16H14O5

>  <MolWeight> (1,699)
286.27936

>  <Cat> (1,699)
S9251

>  <Name> (1,699)
Oxypeucedanin

>  <Target> (1,699)
Potassium Channel

>  <Form> (1,699)
free base

>  <CAS> (1,699)
737-52-0

>  <URL> (1,699)
https://www.selleckchem.com/products/oxypeucedanin.html

$$$$
S9252 Corydaline.cdx
csChFnd80/07142514352D

 28 31  0  0  0  0  0  0  0  0999 V2000
    7.2934    4.1822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5050    4.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0823    4.8956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7220    4.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5050    6.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5050    2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8545    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0823    6.2907    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
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,700)
4653

>  <Formula> (1,700)
C22H27NO4

>  <MolWeight> (1,700)
369.45408

>  <Cat> (1,700)
S9252

>  <Name> (1,700)
Corydaline

>  <Target> (1,700)
AChR

>  <Form> (1,700)
free base

>  <CAS> (1,700)
518-69-4

>  <URL> (1,700)
https://www.selleckchem.com/products/corydaline.html

$$$$
S9253 Coixol.cdx
csChFnd80/07142514352D

 12 13  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
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    6.1812    2.5326    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0041    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4041    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
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,701)
4654

>  <Formula> (1,701)
C8H7NO3

>  <MolWeight> (1,701)
165.14608

>  <Cat> (1,701)
S9253

>  <Name> (1,701)
Coixol

>  <Synonyms> (1,701)
6-methoxybenzoxazolone, MBOA

>  <Target> (1,701)
Others

>  <Form> (1,701)
free base

>  <CAS> (1,701)
532-91-2

>  <URL> (1,701)
https://www.selleckchem.com/products/coixol.html

$$$$
S9254 Skimmin.cdx
csChFnd80/07142514352D

 23 25  0  0  0  0  0  0  0  0999 V2000
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   10.9189    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,702)
4655

>  <Formula> (1,702)
C15H16O8

>  <MolWeight> (1,702)
324.28274

>  <Cat> (1,702)
S9254

>  <Name> (1,702)
Skimmin

>  <Target> (1,702)
Immunology & Inflammation related

>  <Form> (1,702)
free base

>  <CAS> (1,702)
93-39-0

>  <URL> (1,702)
https://www.selleckchem.com/products/skimmin.html

$$$$
S9255 Isoscopoletin.cdx
csChFnd80/07142514352D

 14 15  0  0  0  0  0  0  0  0999 V2000
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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M  END
>  <Mol_ID> (1,703)
4656

>  <Formula> (1,703)
C10H8O4

>  <MolWeight> (1,703)
192.16812

>  <Cat> (1,703)
S9255

>  <Name> (1,703)
Isoscopoletin

>  <Synonyms> (1,703)
7-Methoxyesculetin

>  <Target> (1,703)
Others

>  <Form> (1,703)
free base

>  <CAS> (1,703)
776-86-3

>  <URL> (1,703)
https://www.selleckchem.com/products/isoscopoletin.html

$$$$
S9256 Isobavachin.cdx
csChFnd80/07142514352D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.0621    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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  7 12  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 17 22  2  0  0  0  0
 20 23  1  0  0  0  0
  1 17  1  6  0  0  0
  8 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,704)
4657

>  <Formula> (1,704)
C20H20O4

>  <MolWeight> (1,704)
324.3704

>  <Cat> (1,704)
S9256

>  <Name> (1,704)
Isobavachin

>  <Target> (1,704)
Others

>  <Form> (1,704)
free base

>  <CAS> (1,704)
31524-62-6

>  <URL> (1,704)
https://www.selleckchem.com/products/isobavachin.html

$$$$
S9258 (+)-Isocorynoline.cdx
csChFnd80/07142514352D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8516    4.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
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  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
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  8 16  2  0  0  0  0
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 14 20  1  0  0  0  0
 15 22  2  0  0  0  0
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 18 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,705)
4658

>  <Formula> (1,705)
C20H23NO4

>  <MolWeight> (1,705)
341.40092

>  <Cat> (1,705)
S9258

>  <Name> (1,705)
(+)-Isocorynoline

>  <Target> (1,705)
5-HT Receptor

>  <Form> (1,705)
free base

>  <CAS> (1,705)
475-67-2

>  <URL> (1,705)
https://www.selleckchem.com/products/isocorynoline.html

$$$$
S9260 Nodakenin.cdx
csChFnd80/07142514352D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6333    3.5096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6333    2.1028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4118    1.4224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2059    2.1028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.6320    4.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0903    4.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  5  1  0  0  0  0
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  5  8  1  0  0  0  0
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 14  7  2  0  0  0  0
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 10  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,706)
4660

>  <Formula> (1,706)
C20H24O9

>  <MolWeight> (1,706)
408.39916

>  <Cat> (1,706)
S9260

>  <Name> (1,706)
Nodakenin

>  <Synonyms> (1,706)
(+)-Marmesinin

>  <Target> (1,706)
AChR

>  <Form> (1,706)
free base

>  <CAS> (1,706)
495-31-8

>  <URL> (1,706)
https://www.selleckchem.com/products/nodakenin.html

$$$$
S9272 Koumine.cdx
csChFnd80/07142514352D

 24 29  0  0  0  0  0  0  0  0999 V2000
    6.0424    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    4.2003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2507    3.5072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 10  3  1  0  0  0  0
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M  END
>  <Mol_ID> (1,707)
4665

>  <Formula> (1,707)
C20H22N2O

>  <MolWeight> (1,707)
306.40148

>  <Cat> (1,707)
S9272

>  <Name> (1,707)
Koumine

>  <Target> (1,707)
Immunology & Inflammation related

>  <Form> (1,707)
free base

>  <CAS> (1,707)
1358-76-5

>  <URL> (1,707)
https://www.selleckchem.com/products/koumine.html

$$$$
S9275 Isoguanosine.cdx
csChFnd80/07142514352D

 20 22  0  0  0  0  0  0  0  0999 V2000
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    7.8562    1.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    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  2  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  1  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
  6  7  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  6  0  0  0
 15 18  1  1  0  0  0
 15 16  1  0  0  0  0
 16 19  1  6  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,708)
4667

>  <Formula> (1,708)
C10H13N5O5

>  <MolWeight> (1,708)
283.24072

>  <Cat> (1,708)
S9275

>  <Name> (1,708)
Isoguanosine

>  <Synonyms> (1,708)
Crotonoside

>  <Target> (1,708)
FLT3,HDAC

>  <Form> (1,708)
free base

>  <CAS> (1,708)
1818-71-9

>  <URL> (1,708)
https://www.selleckchem.com/products/isoguanosine.html

$$$$

csChFnd80/07142514352D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.2124    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
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6793    1.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4678    2.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6792    4.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8906    3.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8964    2.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1088    1.8837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3882    2.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7502    2.7774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3502    5.2023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  1  1  0  0  0  0
  1  2  1  0  0  0  0
 19  3  2  0  0  0  0
  3 20  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 17  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
 16 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
 23 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  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  2  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,709)
4668

>  <Formula> (1,709)
C19H21N3O2S

>  <MolWeight> (1,709)
355.45394

>  <Cat> (1,709)
S2070

>  <Name> (1,709)
ISCK03

>  <Synonyms> (1,709)
N-(4-imidazol-1-yl phenyl)sulfonamide

>  <Target> (1,709)
c-Kit

>  <Form> (1,709)
Free Base

>  <CAS> (1,709)
945526-43-2

>  <URL> (1,709)
http://www.selleck.cn/products/isck03.html

$$$$
S9276 Alisol B.cdx
csChFnd80/07142514352D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.3050    5.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725    3.3469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3050    4.0383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8584    7.5555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6861    6.7739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9637    6.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    4.0383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6126    5.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    3.3469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0725    6.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    5.4363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6526    1.9190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3484    6.5184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6126    3.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725    1.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4395    4.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0335    7.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.3863    7.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8699    1.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325    1.9341    0.0000 C   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
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    3.6526    6.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5049    4.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8824    5.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    4.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1651    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1559    8.0697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3316    6.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  8  1  2  0  0  0  0
 10  1  1  0  0  0  0
  2  3  1  0  0  0  0
 15  2  1  0  0  0  0
  2 24  1  6  0  0  0
  7  2  1  0  0  0  0
 14  3  1  0  0  0  0
  3 27  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  5  1  0  0  0  0
 28  6  1  0  0  0  0
  7 11  1  0  0  0  0
  9  7  1  0  0  0  0
  7 33  1  1  0  0  0
 16  8  1  0  0  0  0
 17  8  1  0  0  0  0
 12  9  1  0  0  0  0
 18  9  1  0  0  0  0
  9 30  1  1  0  0  0
 11 10  1  0  0  0  0
 11 26  1  1  0  0  0
 20 12  1  0  0  0  0
 12 32  1  6  0  0  0
 12 21  1  0  0  0  0
 13 19  1  0  0  0  0
 13 29  1  1  0  0  0
 16 14  1  0  0  0  0
 21 15  1  0  0  0  0
 19 17  1  0  0  0  0
 17 31  1  6  0  0  0
 25 18  1  0  0  0  0
 22 20  1  0  0  0  0
 22 25  1  0  0  0  0
 23 22  2  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
  5 36  1  6  0  0  0
  6 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,710)
4669

>  <Formula> (1,710)
C30H48O4

>  <MolWeight> (1,710)
472.69972

>  <Cat> (1,710)
S9276

>  <Name> (1,710)
Alisol B

>  <Target> (1,710)
Bcl-2,Caspase

>  <Form> (1,710)
free base

>  <CAS> (1,710)
18649-93-9

>  <URL> (1,710)
https://www.selleckchem.com/products/alisol-b.html

$$$$
S9277 Alisol A.cdx
csChFnd80/07142514352D

 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
   12.8325    6.3714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
  6  1  2  0  0  0  0
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 11  2  1  0  0  0  0
  2 24  1  6  0  0  0
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 12  3  1  0  0  0  0
  3 27  1  1  0  0  0
  4  5  1  0  0  0  0
  7  4  1  0  0  0  0
 13  4  1  0  0  0  0
  4 25  1  1  0  0  0
  5 10  1  0  0  0  0
  5 35  1  1  0  0  0
 15  6  1  0  0  0  0
 16  6  1  0  0  0  0
  8  7  1  0  0  0  0
  7 36  1  6  0  0  0
  7 18  1  0  0  0  0
 31  8  1  0  0  0  0
 32  8  1  0  0  0  0
  8 14  1  0  0  0  0
 10  9  1  0  0  0  0
 10 26  1  1  0  0  0
 18 11  1  0  0  0  0
 15 12  1  0  0  0  0
 22 13  1  0  0  0  0
 14 22  1  0  0  0  0
 23 14  2  0  0  0  0
 20 16  1  0  0  0  0
 16 33  1  6  0  0  0
 17 19  1  0  0  0  0
 21 17  1  0  0  0  0
 17 28  1  1  0  0  0
 19 20  1  0  0  0  0
 19 29  1  1  0  0  0
 30 21  1  0  0  0  0
 34 21  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,711)
4670

>  <Formula> (1,711)
C30H50O5

>  <MolWeight> (1,711)
490.715

>  <Cat> (1,711)
S9277

>  <Name> (1,711)
Alisol A

>  <Target> (1,711)
Others

>  <Form> (1,711)
free base

>  <CAS> (1,711)
19885-10-0

>  <URL> (1,711)
https://www.selleckchem.com/products/alisol-a.html

$$$$
S9280 Demethoxycurcumin.cdx
csChFnd80/07142514352D

 25 26  0  0  0  0  0  0  0  0999 V2000
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   15.7617    2.1000    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
   10.9119    2.1000    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
   16.9741    2.8000    0.0000 O   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
   16.9741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    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> (1,712)
4672

>  <Formula> (1,712)
C20H18O5

>  <MolWeight> (1,712)
338.35392

>  <Cat> (1,712)
S9280

>  <Name> (1,712)
Demethoxycurcumin

>  <Target> (1,712)
Immunology & Inflammation related

>  <Form> (1,712)
free base

>  <CAS> (1,712)
22608-11-3

>  <URL> (1,712)
https://www.selleckchem.com/products/demethoxycurcumin.html

$$$$
S9283 Aristolone.cdx
csChFnd80/07142514352D

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    5.0373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 10  1  0  0  0  0
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  1 11  1  0  0  0  0
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 11 15  1  0  0  0  0
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  2 17  1  6  0  0  0
  1 18  1  6  0  0  0
M  END
>  <Mol_ID> (1,713)
4675

>  <Formula> (1,713)
C15H22O

>  <MolWeight> (1,713)
218.33458

>  <Cat> (1,713)
S9283

>  <Name> (1,713)
Aristolone

>  <Target> (1,713)
Others

>  <Form> (1,713)
free base

>  <CAS> (1,713)
25274-27-5

>  <URL> (1,713)
https://www.selleckchem.com/products/aristolone.html

$$$$
S9284 Aloesin.cdx
csChFnd80/07142514352D

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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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 24 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,714)
4676

>  <Formula> (1,714)
C19H22O9

>  <MolWeight> (1,714)
394.37258

>  <Cat> (1,714)
S9284

>  <Name> (1,714)
Aloesin

>  <Synonyms> (1,714)
Aloe resin B

>  <Target> (1,714)
Tyrosinase

>  <Form> (1,714)
free base

>  <CAS> (1,714)
30861-27-9

>  <URL> (1,714)
https://www.selleckchem.com/products/aloesin.html

$$$$
S9286 Neobavaisoflavone.cdx
csChFnd80/07142514352D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.1058    7.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182    6.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    6.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1048    8.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3235    4.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5245    6.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438    6.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    4.8735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8553    9.0806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,715)
4678

>  <Formula> (1,715)
C20H18O4

>  <MolWeight> (1,715)
322.35452

>  <Cat> (1,715)
S9286

>  <Name> (1,715)
Neobavaisoflavone

>  <Target> (1,715)
DNA/RNA Synthesis

>  <Form> (1,715)
free base

>  <CAS> (1,715)
41060-15-5

>  <URL> (1,715)
https://www.selleckchem.com/products/neobavaisoflavone.html

$$$$
S9287 Genkwanin.cdx
csChFnd80/07142514352D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,716)
4679

>  <Formula> (1,716)
C16H12O5

>  <MolWeight> (1,716)
284.26348

>  <Cat> (1,716)
S9287

>  <Name> (1,716)
Genkwanin

>  <Synonyms> (1,716)
Apigenin 7-methyl ether

>  <Target> (1,716)
Immunology & Inflammation related

>  <Form> (1,716)
free base

>  <CAS> (1,716)
437-64-9

>  <URL> (1,716)
https://www.selleckchem.com/products/genkwanin.html

$$$$
S9291 Isopimpinellin.cdx
csChFnd80/07142514352D

 18 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,717)
4682

>  <Formula> (1,717)
C13H10O5

>  <MolWeight> (1,717)
246.2155

>  <Cat> (1,717)
S9291

>  <Name> (1,717)
Isopimpinellin

>  <Synonyms> (1,717)
5,8-Dimethoxypsoralen

>  <Target> (1,717)
Others

>  <Form> (1,717)
free base

>  <CAS> (1,717)
482-27-9

>  <URL> (1,717)
https://www.selleckchem.com/products/isopimpinellin.html

$$$$
S9292 Dictamnine.cdx
csChFnd80/07142514352D

 15 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,718)
4683

>  <Formula> (1,718)
C12H9NO2

>  <MolWeight> (1,718)
199.20536

>  <Cat> (1,718)
S9292

>  <Name> (1,718)
Dictamnine

>  <Target> (1,718)
Bacterial

>  <Form> (1,718)
free base

>  <CAS> (1,718)
484-29-7

>  <URL> (1,718)
https://www.selleckchem.com/products/dictamnine.html

$$$$
S9297 Kirenol.cdx
csChFnd80/07142514352D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,719)
4687

>  <Formula> (1,719)
C20H34O4

>  <MolWeight> (1,719)
338.48156

>  <Cat> (1,719)
S9297

>  <Name> (1,719)
Kirenol

>  <Target> (1,719)
Immunology & Inflammation related

>  <Form> (1,719)
free base

>  <CAS> (1,719)
52659-56-0

>  <URL> (1,719)
https://www.selleckchem.com/products/kirenol.html

$$$$
S9298 Corylin.cdx
csChFnd80/07142514352D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,720)
4688

>  <Formula> (1,720)
C20H16O4

>  <MolWeight> (1,720)
320.33864

>  <Cat> (1,720)
S9298

>  <Name> (1,720)
Corylin

>  <Target> (1,720)
Immunology & Inflammation related

>  <Form> (1,720)
free base

>  <CAS> (1,720)
53947-92-5

>  <URL> (1,720)
https://www.selleckchem.com/products/corylin.html

$$$$
S9301 Verbenalin.cdx
csChFnd80/07142514352D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,721)
4690

>  <Formula> (1,721)
C17H24O10

>  <MolWeight> (1,721)
388.36646

>  <Cat> (1,721)
S9301

>  <Name> (1,721)
Verbenalin

>  <Synonyms> (1,721)
Verbenalol ¦Â-D-glucopyranoside, Verbenalol glucoside, Cornin

>  <Target> (1,721)
Others

>  <Form> (1,721)
free base

>  <CAS> (1,721)
548-37-8

>  <URL> (1,721)
https://www.selleckchem.com/products/verbenalin.html

$$$$
S9307 Shanzhiside methyl ester.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,722)
4693

>  <Formula> (1,722)
C17H26O11

>  <MolWeight> (1,722)
406.38174

>  <Cat> (1,722)
S9307

>  <Name> (1,722)
Shanzhiside methyl ester

>  <Target> (1,722)
Glucagon Receptor

>  <Form> (1,722)
free base

>  <CAS> (1,722)
64421-28-9

>  <URL> (1,722)
https://www.selleckchem.com/products/shanzhiside-methyl-ester.html

$$$$
S9309 Micheliolide.cdx
csChFnd80/07142514352D

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  4 19  1  1  0  0  0
  6 20  1  6  0  0  0
  5 21  1  6  0  0  0
M  END
>  <Mol_ID> (1,723)
4694

>  <Formula> (1,723)
C15H20O3

>  <MolWeight> (1,723)
248.3175

>  <Cat> (1,723)
S9309

>  <Name> (1,723)
Micheliolide

>  <Target> (1,723)
Immunology & Inflammation related

>  <Form> (1,723)
free base

>  <CAS> (1,723)
68370-47-8

>  <URL> (1,723)
https://www.selleckchem.com/products/micheliolide.html

$$$$
S9310 Isorhychophylline.cdx
csChFnd80/07142514352D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6615    3.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2930    7.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    7.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0020    6.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    3.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    6.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644    4.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    6.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    4.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2980    6.1318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3242    3.3369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 10  8  2  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
  4  9  1  6  0  0  0
 15 18  1  1  0  0  0
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  2  3  1  0  0  0  0
 13 20  1  6  0  0  0
  5  6  2  0  0  0  0
  9 21  2  0  0  0  0
 10 11  1  0  0  0  0
 18 22  2  0  0  0  0
 11  1  1  0  0  0  0
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 12  2  1  0  0  0  0
 27 28  1  0  0  0  0
  6  7  1  0  0  0  0
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M  END
>  <Mol_ID> (1,724)
4695

>  <Formula> (1,724)
C22H28N2O4

>  <MolWeight> (1,724)
384.46872

>  <Cat> (1,724)
S9310

>  <Name> (1,724)
Isorhychophylline

>  <Synonyms> (1,724)
IsoRhy, 7-Isorhyncophylline

>  <Target> (1,724)
Autophagy

>  <Form> (1,724)
free base

>  <CAS> (1,724)
6859-01-4

>  <URL> (1,724)
https://www.selleckchem.com/products/isorhychophylline.html

$$$$
S9313 Atractylenolide III.cdx
csChFnd80/07142514352D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8410    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.1900    3.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0044    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    2.7933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6294    4.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4239    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2043    3.5020    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
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  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
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  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
  8 13  1  6  0  0  0
  8 10  1  0  0  0  0
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M  END
>  <Mol_ID> (1,725)
4698

>  <Formula> (1,725)
C15H20O3

>  <MolWeight> (1,725)
248.3175

>  <Cat> (1,725)
S9313

>  <Name> (1,725)
Atractylenolide III

>  <Target> (1,725)
Immunology & Inflammation related

>  <Form> (1,725)
free base

>  <CAS> (1,725)
73030-71-4

>  <URL> (1,725)
https://www.selleckchem.com/products/atractylenolide-iii.html

$$$$
S9314 Atractylenolide II.cdx
csChFnd80/07142514352D

 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
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    4.8437    1.4202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    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
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  3  1  2  0  0  0  0
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  2  5  1  0  0  0  0
 14  3  1  0  0  0  0
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 13  6  1  0  0  0  0
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 13 17  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,726)
4699

>  <Formula> (1,726)
C15H20O2

>  <MolWeight> (1,726)
232.3181

>  <Cat> (1,726)
S9314

>  <Name> (1,726)
Atractylenolide II

>  <Synonyms> (1,726)
Asterolide, 2-Atractylenolide

>  <Target> (1,726)
Others

>  <Form> (1,726)
free base

>  <CAS> (1,726)
73069-14-4

>  <URL> (1,726)
https://www.selleckchem.com/products/atractylenolide-ii.html

$$$$
S9315 Praeruptorin A.cdx
csChFnd80/07142514352D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8789    2.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807    4.2433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6534    2.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6683    4.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418    2.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3067    2.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3067    4.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,727)
4700

>  <Formula> (1,727)
C21H22O7

>  <MolWeight> (1,727)
386.39518

>  <Cat> (1,727)
S9315

>  <Name> (1,727)
Praeruptorin A

>  <Target> (1,727)
Akt,Calcium Channel,p38 MAPK

>  <Form> (1,727)
free base

>  <CAS> (1,727)
73069-25-7

>  <URL> (1,727)
https://www.selleckchem.com/products/praeruptorin-a-1.html

$$$$
S9319 Cryptochlorogenic acid.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,728)
4703

>  <Formula> (1,728)
C16H18O9

>  <MolWeight> (1,728)
354.30872

>  <Cat> (1,728)
S9319

>  <Name> (1,728)
Cryptochlorogenic acid

>  <Synonyms> (1,728)
4-Caffeoylquinic acid, 4-O-Caffeoylquinic acid

>  <Target> (1,728)
Others

>  <Form> (1,728)
free base

>  <CAS> (1,728)
905-99-7

>  <URL> (1,728)
https://www.selleckchem.com/products/cryptochlorogenic-acid.html

$$$$
S9320 Efetaal.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,729)
4704

>  <Formula> (1,729)
C12H18O2

>  <MolWeight> (1,729)
194.27012

>  <Cat> (1,729)
S9320

>  <Name> (1,729)
Efetaal

>  <Target> (1,729)
Others

>  <Form> (1,729)
free base

>  <CAS> (1,729)
2556-10-7

>  <URL> (1,729)
https://www.selleckchem.com/products/efetaal.html

$$$$
S9324 Alnustone.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,730)
4707

>  <Formula> (1,730)
C19H18O

>  <MolWeight> (1,730)
262.34562

>  <Cat> (1,730)
S9324

>  <Name> (1,730)
Alnustone

>  <Target> (1,730)
Immunology & Inflammation related

>  <Form> (1,730)
free base

>  <CAS> (1,730)
33457-62-4

>  <URL> (1,730)
https://www.selleckchem.com/products/alnustone.html

$$$$
S9047 Leonurine Hydrochloride.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,731)
4714

>  <Formula> (1,731)
C14H22ClN3O5

>  <MolWeight> (1,731)
347.79458

>  <Cat> (1,731)
S9047

>  <Name> (1,731)
Leonurine Hydrochloride

>  <Synonyms> (1,731)
SCM-198 HCl

>  <Target> (1,731)
Others

>  <Form> (1,731)
free base

>  <CAS> (1,731)
24735-18-0

>  <URL> (1,731)
https://www.selleckchem.com/products/leonurine-hydrochloride.html

$$$$
S9038 Calycosin.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,732)
4715

>  <Formula> (1,732)
C16H12O5

>  <MolWeight> (1,732)
284.26348

>  <Cat> (1,732)
S9038

>  <Name> (1,732)
Calycosin

>  <Synonyms> (1,732)
3'-Hydroxyformononetin

>  <Target> (1,732)
Immunology & Inflammation related

>  <Form> (1,732)
free base

>  <CAS> (1,732)
20575-57-9

>  <URL> (1,732)
https://www.selleckchem.com/products/calycosin.html

$$$$
S9008 20-Deoxyingenol.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,733)
4722

>  <Formula> (1,733)
C20H28O4

>  <MolWeight> (1,733)
332.43392

>  <Cat> (1,733)
S9008

>  <Name> (1,733)
20-Deoxyingenol

>  <Target> (1,733)
Others

>  <Form> (1,733)
free base

>  <CAS> (1,733)
54706-99-9

>  <URL> (1,733)
https://www.selleckchem.com/products/20-deoxyingenol.html

$$$$
S9013 Paulownin.cdx
csChFnd80/07142514352D

 28 33  0  0  0  0  0  0  0  0999 V2000
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  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
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 22 24  1  0  0  0  0
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M  END
>  <Mol_ID> (1,734)
4725

>  <Formula> (1,734)
C20H18O7

>  <MolWeight> (1,734)
370.35272

>  <Cat> (1,734)
S9013

>  <Name> (1,734)
Paulownin

>  <Target> (1,734)
Immunology & Inflammation related

>  <Form> (1,734)
free base

>  <CAS> (1,734)
13040-46-5

>  <URL> (1,734)
https://www.selleckchem.com/products/paulownin.html

$$$$
S9017 Columbianadin.cdx
csChFnd80/07142514352D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  8  1  1  0  0  0  0
  5  2  1  0  0  0  0
 13  2  2  0  0  0  0
  3  4  1  0  0  0  0
  7  3  1  0  0  0  0
 17  4  1  0  0  0  0
 11  5  1  0  0  0  0
  6  9  1  0  0  0  0
 14  6  1  0  0  0  0
 16  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  1  0  0  0
  9 10  1  0  0  0  0
 21 10  1  0  0  0  0
 22 10  1  0  0  0  0
 18 11  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 15 12  2  0  0  0  0
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 20 14  2  0  0  0  0
 23 14  1  0  0  0  0
 19 17  2  0  0  0  0
 24 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,735)
4726

>  <Formula> (1,735)
C19H20O5

>  <MolWeight> (1,735)
328.3591

>  <Cat> (1,735)
S9017

>  <Name> (1,735)
Columbianadin

>  <Synonyms> (1,735)
Zosimin, 2-Butenoic acid

>  <Target> (1,735)
Calcium Channel

>  <Form> (1,735)
free base

>  <CAS> (1,735)
5058-13-9

>  <URL> (1,735)
https://www.selleckchem.com/products/columbianadin.html

$$$$
S9357 Phenylacetaldehyde.cdx
csChFnd80/07142514352D

 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
    1.2124    2.8000    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
    3.6373    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
    1.2124    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
    0.0000    0.7000    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
    6.0622    2.8000    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  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,736)
4732

>  <Formula> (1,736)
C8H8O

>  <MolWeight> (1,736)
120.14852

>  <Cat> (1,736)
S9357

>  <Name> (1,736)
Phenylacetaldehyde

>  <Synonyms> (1,736)
Hyacinthin, Phenylethanal

>  <Target> (1,736)
Others

>  <Form> (1,736)
free base

>  <CAS> (1,736)
122-78-1

>  <URL> (1,736)
https://www.selleckchem.com/products/phenylacetaldehyde.html

$$$$

csChFnd80/07142514352D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    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    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 10  1  0  0  0  0
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  7 10  2  0  0  0  0
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 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,737)
4733

>  <Formula> (1,737)
C16H14N2O2

>  <MolWeight> (1,737)
266.29456

>  <Cat> (1,737)
S2115

>  <Name> (1,737)
RG 13022

>  <Synonyms> (1,737)
Tyrphostin RG13022

>  <Target> (1,737)
EGFR

>  <Form> (1,737)
Free Base

>  <CAS> (1,737)
136831-48-6

>  <URL> (1,737)
http://www.selleck.cn/products/rg-13022.html

$$$$
S9328 5,6,7-Trimethoxyflavone.cdx
csChFnd80/07142514352D

 23 25  0  0  0  0  0  0  0  0999 V2000
    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
    6.0622    4.9000    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  0  0  0  0  0  0  0  0  0  0
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  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  8 14  1  0  0  0  0
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 10 16  1  0  0  0  0
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 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,738)
4734

>  <Formula> (1,738)
C18H16O5

>  <MolWeight> (1,738)
312.31664

>  <Cat> (1,738)
S9328

>  <Name> (1,738)
5,6,7-Trimethoxyflavone

>  <Synonyms> (1,738)
Baicalein Trimethyl Ether

>  <Target> (1,738)
Antiviral,Bacterial

>  <Form> (1,738)
free base

>  <CAS> (1,738)
973-67-1

>  <URL> (1,738)
https://www.selleckchem.com/products/trimethoxyflavone.html

$$$$
S9339 S-(-)-Cotinine.cdx
csChFnd80/07142514352D

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.6814    2.1911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8309    2.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096    1.3827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    3.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224    3.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085    0.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9379    2.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4872    3.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224    3.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085    0.8566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2622    1.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  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  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7  9  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,739)
4735

>  <Formula> (1,739)
C10H12N2O

>  <MolWeight> (1,739)
176.21508

>  <Cat> (1,739)
S9339

>  <Name> (1,739)
S-(-)-Cotinine

>  <Target> (1,739)
Others

>  <Form> (1,739)
free base

>  <CAS> (1,739)
486-56-6

>  <URL> (1,739)
https://www.selleckchem.com/products/s-cotinine.html

$$$$
S9341 3,4-Dimethoxycinnamic acid.cdx
csChFnd80/07142514352D

 15 15  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    3.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    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
  7 12  1  0  0  0  0
 14 15  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,740)
4736

>  <Formula> (1,740)
C11H12O4

>  <MolWeight> (1,740)
208.21058

>  <Cat> (1,740)
S9341

>  <Name> (1,740)
3,4-Dimethoxycinnamic acid

>  <Synonyms> (1,740)
Caffeic acid dimethyl ether

>  <Target> (1,740)
Anti-infection

>  <Form> (1,740)
free base

>  <CAS> (1,740)
2316-26-9

>  <URL> (1,740)
https://www.selleckchem.com/products/3-4-dimethoxycinnamic-acid.html

$$$$
S9342 1,4-Naphthoquinone.cdx
csChFnd80/07142514352D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4236    3.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    4.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    4.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    3.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    5.6043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1071    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
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,741)
4737

>  <Formula> (1,741)
C10H6O2

>  <MolWeight> (1,741)
158.15344

>  <Cat> (1,741)
S9342

>  <Name> (1,741)
1,4-Naphthoquinone

>  <Synonyms> (1,741)
¦Á-Naphthoquinone, para-naphthoquinone, P-Naphthoquinone

>  <Target> (1,741)
Anti-infection

>  <Form> (1,741)
free base

>  <CAS> (1,741)
130-15-4

>  <URL> (1,741)
https://www.selleckchem.com/products/1-4-naphthoquinone.html

$$$$
S9359 Anthraquinone-2-carboxylic Acid.cdx
csChFnd80/07142514352D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8412    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    4.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363    3.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    5.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    3.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    4.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069    3.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006    3.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    5.5954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1050    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  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
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  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
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,742)
4740

>  <Formula> (1,742)
C15H8O4

>  <MolWeight> (1,742)
252.22162

>  <Cat> (1,742)
S9359

>  <Name> (1,742)
Anthraquinone-2-carboxylic Acid

>  <Target> (1,742)
Others

>  <Form> (1,742)
free base

>  <CAS> (1,742)
117-78-2

>  <URL> (1,742)
https://www.selleckchem.com/products/anthraquinone-2-carboxylic-acid.html

$$$$
S9375 2'-Hydroxyacetophenone.cdx
csChFnd80/07142514352D

 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
    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 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
    0.0000    0.7000    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
  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  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  2 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,743)
4742

>  <Formula> (1,743)
C8H8O2

>  <MolWeight> (1,743)
136.14792

>  <Cat> (1,743)
S9375

>  <Name> (1,743)
2'-Hydroxyacetophenone

>  <Target> (1,743)
Others

>  <Form> (1,743)
free base

>  <CAS> (1,743)
118-93-4

>  <URL> (1,743)
https://www.selleckchem.com/products/hydroxyacetophenone.html

$$$$
S9376 Benzylacetone.cdx
csChFnd80/07142514352D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4385    2.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    2.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8591    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    2.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471    2.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2838    2.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471    4.1313    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
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,744)
4743

>  <Formula> (1,744)
C10H12O

>  <MolWeight> (1,744)
148.20168

>  <Cat> (1,744)
S9376

>  <Name> (1,744)
Benzylacetone

>  <Synonyms> (1,744)
4-Phenyl-2-butanone, Methyl 2-phenylethyl ketone

>  <Target> (1,744)
Tyrosinase

>  <Form> (1,744)
free base

>  <CAS> (1,744)
2550-26-7

>  <URL> (1,744)
https://www.selleckchem.com/products/benzylacetone.html

$$$$
S9377 Eugenyl acetate.cdx
csChFnd80/07142514352D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6461    2.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    2.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0441    2.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464    0.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466    4.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0441    4.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    4.1944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5059    4.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7123    4.8655    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
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,745)
4744

>  <Formula> (1,745)
C12H14O3

>  <MolWeight> (1,745)
206.23776

>  <Cat> (1,745)
S9377

>  <Name> (1,745)
Eugenyl acetate

>  <Target> (1,745)
Bacterial

>  <Form> (1,745)
free base

>  <CAS> (1,745)
93-28-7

>  <URL> (1,745)
https://www.selleckchem.com/products/eugenyl-acetate.html

$$$$
S9379 Dihydrocoumarin.cdx
csChFnd80/07142514352D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.4327    0.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    2.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    2.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    0.0002    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
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,746)
4745

>  <Formula> (1,746)
C9H8O2

>  <MolWeight> (1,746)
148.15862

>  <Cat> (1,746)
S9379

>  <Name> (1,746)
Dihydrocoumarin

>  <Target> (1,746)
Others

>  <Form> (1,746)
free base

>  <CAS> (1,746)
119-84-6

>  <URL> (1,746)
https://www.selleckchem.com/products/dihydrocoumarin.html

$$$$
S9381 5-Methyl furfural.cdx
csChFnd80/07142514352D

  9  9  0  0  0  0  0  0  0  0999 V2000
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4746

>  <Formula> (1,747)
C6H6O2

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S9381

>  <Name> (1,747)
5-Methyl furfural

>  <Target> (1,747)
Others

>  <Form> (1,747)
free base

>  <CAS> (1,747)
620-02-0

>  <URL> (1,747)
https://www.selleckchem.com/products/5-methyl-furfural.html

$$$$
S9331 7-Hydroxy-4-methyl-8-nitrocoumarin.cdx
csChFnd80/07142514352D

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>  <Formula> (1,748)
C10H7NO5

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>  <Cat> (1,748)
S9331

>  <Name> (1,748)
7-Hydroxy-4-methyl-8-nitrocoumarin

>  <Target> (1,748)
Casein Kinase

>  <Form> (1,748)
free base

>  <CAS> (1,748)
19037-69-5

>  <URL> (1,748)
https://www.selleckchem.com/products/7-hydroxy-4-methyl-8-nitrocoumarin.html

$$$$
S9363 Coumarin 151.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,749)
4749

>  <Formula> (1,749)
C10H6F3NO2

>  <MolWeight> (1,749)
229.1553496

>  <Cat> (1,749)
S9363

>  <Name> (1,749)
Coumarin 151

>  <Synonyms> (1,749)
7-Amino-4-(trifluoromethyl)coumarin

>  <Target> (1,749)
Others

>  <Form> (1,749)
free base

>  <CAS> (1,749)
53518-15-3

>  <URL> (1,749)
https://www.selleckchem.com/products/coumarin-151.html

$$$$
S9453 2-Undecanol.cdx
csChFnd80/07142514352D

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4754

>  <Formula> (1,750)
C11H24O

>  <MolWeight> (1,750)
172.30766

>  <Cat> (1,750)
S9453

>  <Name> (1,750)
2-Undecanol

>  <Synonyms> (1,750)
Methyl nonyl carbinol, 2-Hydroxyundecane, 2-Hendecanol

>  <Target> (1,750)
Others

>  <Form> (1,750)
free base

>  <CAS> (1,750)
1653-30-1

>  <URL> (1,750)
https://www.selleckchem.com/products/2-undecanol.html

$$$$
GI254023X.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,751)
4755

>  <Formula> (1,751)
C21H33N3O4

>  <MolWeight> (1,751)
391.50442

>  <Cat> (1,751)
S8660

>  <Name> (1,751)
GI254023X

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GI 4023, SRI028594

>  <Target> (1,751)
Immunology & Inflammation related

>  <Form> (1,751)
free base

>  <CAS> (1,751)
260264-93-5

>  <URL> (1,751)
http://selleckchem.com/products/gi254023x.html

$$$$
Verinurad (RDEA3170).cdx
csChFnd80/07142514352D

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4756

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C20H16N2O2S

>  <MolWeight> (1,752)
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S8736

>  <Name> (1,752)
Verinurad (RDEA3170)

>  <Synonyms> (1,752)
N/A

>  <Target> (1,752)
OAT

>  <Form> (1,752)
free base

>  <CAS> (1,752)
1352792-74-5

>  <URL> (1,752)
http://selleckchem.com/products/verinurad-rdea3170.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/07142514352D

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>  <Mol_ID> (1,753)
4757

>  <Formula> (1,753)
C20H21N3O2

>  <MolWeight> (1,753)
335.39964

>  <Cat> (1,753)
S8049

>  <Name> (1,753)
Tubastatin A

>  <Target> (1,753)
Apoptosis related,Autophagy,HDAC

>  <CAS> (1,753)
1252003-15-8

>  <URL> (1,753)
https://www.selleckchem.com/products/tubastatin-a.html

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>  <Mol_ID> (1,754)
4758

>  <Formula> (1,754)
C24H29N5O3

>  <MolWeight> (1,754)
435.51876

>  <Cat> (1,754)
S8772

>  <Name> (1,754)
LY 3200882

>  <Synonyms> (1,754)
N/A

>  <Target> (1,754)
TGF-beta/Smad

>  <Form> (1,754)
Free Base

>  <CAS> (1,754)
1898283-02-7

>  <URL> (1,754)
http://www.selleckchem.com/products/ly3200882.html

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>  <Mol_ID> (1,755)
4759

>  <Formula> (1,755)
C15H16N2O2

>  <MolWeight> (1,755)
256.29974

>  <Cat> (1,755)
S8773

>  <Name> (1,755)
TH34

>  <Synonyms> (1,755)
N/A

>  <Target> (1,755)
HDAC

>  <Form> (1,755)
Free Base

>  <CAS> (1,755)
2196203-96-8

>  <URL> (1,755)
http://www.selleckchem.com/products/th34.html

$$$$

csChFnd80/07142514352D

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>  <Formula> (1,756)
C24H24N4O

>  <MolWeight> (1,756)
384.47356

>  <Cat> (1,756)
S8775

>  <Name> (1,756)
HS-1371

>  <Synonyms> (1,756)
N/A

>  <Target> (1,756)
RIP kinase

>  <Form> (1,756)
Free Base

>  <CAS> (1,756)
2158197-70-5

>  <URL> (1,756)
http://www.selleckchem.com/products/hs-1371.html

$$$$

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4761

>  <Formula> (1,757)
C18H13F2N3O3S

>  <MolWeight> (1,757)
389.3759264

>  <Cat> (1,757)
S8776

>  <Name> (1,757)
WM-1119

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N/A

>  <Target> (1,757)
Histone Acetyltransferase

>  <Form> (1,757)
Free Base

>  <CAS> (1,757)
2055397-28-7

>  <URL> (1,757)
http://www.selleckchem.com/products/wm-1119.html

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429.51418

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MSC-2364447C

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BTK

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Free Base

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1415823-73-2

>  <URL> (1,758)
http://www.selleckchem.com/products/evobrutinib.html

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csChFnd80/07142514352D

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4763

>  <Formula> (1,759)
C19H21N3O3S

>  <MolWeight> (1,759)
371.45334

>  <Cat> (1,759)
S8789

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SSE15206

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Microtubule Associated

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>  <CAS> (1,759)
1370046-40-4

>  <URL> (1,759)
http://www.selleckchem.com/products/sse15206.html

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csChFnd80/07142514352D

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4767

>  <Formula> (1,760)
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>  <MolWeight> (1,760)
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CXCR

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>  <CAS> (1,760)
2172879-52-4

>  <URL> (1,760)
http://www.selleckchem.com/products/lit-927.html

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88182-33-6

>  <URL> (1,761)
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  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
  7 12  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,762)
4771

>  <Formula> (1,762)
C13H10O3

>  <MolWeight> (1,762)
214.2167

>  <Cat> (1,762)
S9355

>  <Name> (1,762)
2,4'-Dihydroxybenzophenone

>  <Synonyms> (1,762)
N/A

>  <Target> (1,762)
Others

>  <Form> (1,762)
Free Base

>  <CAS> (1,762)
606-12-2

>  <URL> (1,762)
http://www.selleckchem.com/products/2-4-dihydroxybenzophenone.html

$$$$

csChFnd80/07142514352D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6325    3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365    4.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    2.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367    4.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365    5.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569    3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4367    1.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569    6.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203    6.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569    2.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365    8.3708    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  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
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,763)
4772

>  <Formula> (1,763)
C15H10O4

>  <MolWeight> (1,763)
254.2375

>  <Cat> (1,763)
S9356

>  <Name> (1,763)
7,8-Dihydroxy-4-phenylcoumarin

>  <Synonyms> (1,763)
N/A

>  <Target> (1,763)
Others

>  <Form> (1,763)
Free Base

>  <CAS> (1,763)
842-01-3

>  <URL> (1,763)
http://www.selleckchem.com/products/7-8-dihydroxy-4-phenylcoumarin.html

$$$$

csChFnd80/07142514352D

 11 13  0  0  0  0  0  0  0  0999 V2000
    2.0900    3.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8607    2.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806    1.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2774    2.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    4.4261    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.8735    1.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645    0.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2904    1.0805    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
    2.2389    0.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    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
  1  5  1  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
  6  9  1  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 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,764)
4773

>  <Formula> (1,764)
C10H15I

>  <MolWeight> (1,764)
262.13057

>  <Cat> (1,764)
S9371

>  <Name> (1,764)
1-Iodoadamantane

>  <Synonyms> (1,764)
Adamantyl iodide

>  <Target> (1,764)
Others

>  <Form> (1,764)
Free Base

>  <CAS> (1,764)
768-93-4

>  <URL> (1,764)
http://www.selleckchem.com/products/1-iodoadamantane.html

$$$$

csChFnd80/07142514352D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.8536    1.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    2.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0170    0.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1088    2.2271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    1.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3845    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0988    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    2.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    3.7537    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
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,765)
4775

>  <Formula> (1,765)
C6H6N2O2

>  <MolWeight> (1,765)
138.12404

>  <Cat> (1,765)
S9449

>  <Name> (1,765)
Urocanic acid

>  <Synonyms> (1,765)
N/A

>  <Target> (1,765)
Others

>  <Form> (1,765)
Free Base

>  <CAS> (1,765)
104-98-3

>  <URL> (1,765)
http://www.selleckchem.com/products/urocanic-acid.html

$$$$

csChFnd80/07142514352D

 13 12  0  0  0  0  0  0  0  0999 V2000
    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
    8.4870    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
    9.6995    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
   10.9119    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
   12.1244    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
   13.3368    0.0000    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
    0.0000    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
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,766)
4777

>  <Formula> (1,766)
C11H20O2

>  <MolWeight> (1,766)
184.2753

>  <Cat> (1,766)
S9452

>  <Name> (1,766)
10-Undecenoic acid

>  <Synonyms> (1,766)
N/A

>  <Target> (1,766)
Others

>  <Form> (1,766)
Free Base

>  <CAS> (1,766)
112-38-9

>  <URL> (1,766)
http://www.selleckchem.com/products/10-undecenoic-acid.html

$$$$

csChFnd80/07142514352D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.9641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    5.2641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.8641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.9641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    5.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.3641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    8.0641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    7.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.8641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.1641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    1.7641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.2166    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  1  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  1  1  0  0  0
 10 11  1  0  0  0  0
  2  9  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 20  1  0  0  0  0
 14 18  1  0  0  0  0
 12  1  1  1  0  0  0
 20 21  1  6  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  1  0  0  0
 14 26  1  1  0  0  0
 13 27  1  1  0  0  0
  7 28  1  6  0  0  0
 18 29  1  1  0  0  0
M  END
>  <Mol_ID> (1,767)
4791

>  <Formula> (1,767)
C17H26O11

>  <MolWeight> (1,767)
406.38174

>  <Cat> (1,767)
S9474

>  <Name> (1,767)
Acetylharpagide

>  <Synonyms> (1,767)
N/A

>  <Target> (1,767)
Immunology & Inflammation related

>  <Form> (1,767)
Free Base

>  <CAS> (1,767)
6926-14-3

>  <URL> (1,767)
http://www.selleckchem.com/products/acetylharpagide.html

$$$$

csChFnd80/07142514352D

 38 43  0  0  0  0  0  0  0  0999 V2000
   10.3077    6.9693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6154    3.6616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1076    4.8771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9384    4.1540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3385    2.4616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.3384    4.2002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 12  5  1  0  0  0  0
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 14  6  1  0  0  0  0
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 16  7  1  0  0  0  0
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 13  8  1  0  0  0  0
 21  9  1  0  0  0  0
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 15  9  1  0  0  0  0
 13 10  1  0  0  0  0
 20 10  1  0  0  0  0
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 15 14  1  0  0  0  0
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 24 17  1  0  0  0  0
 27 19  1  0  0  0  0
 25 20  1  0  0  0  0
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 10 34  1  6  0  0  0
  8 35  1  1  0  0  0
  4 36  1  1  0  0  0
  5 37  1  6  0  0  0
  7 38  1  6  0  0  0
M  END
>  <Mol_ID> (1,768)
4792

>  <Formula> (1,768)
C27H45NO2

>  <MolWeight> (1,768)
415.6517

>  <Cat> (1,768)
S9475

>  <Name> (1,768)
Hupehenine

>  <Synonyms> (1,768)
N/A

>  <Target> (1,768)
AChR

>  <Form> (1,768)
Free Base

>  <CAS> (1,768)
98243-57-3

>  <URL> (1,768)
http://www.selleckchem.com/products/hupehenine.html

$$$$

csChFnd80/07142514352D

 24 27  0  0  0  0  0  0  0  0999 V2000
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  5  7  1  0  0  0  0
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  3  4  1  0  0  0  0
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  6  7  1  0  0  0  0
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  1  2  1  0  0  0  0
  6 18  1  6  0  0  0
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  7 19  1  6  0  0  0
  4  5  1  0  0  0  0
  9 20  1  6  0  0  0
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  8  9  1  0  0  0  0
  5 23  1  0  0  0  0
  9 10  1  0  0  0  0
 15 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,769)
4793

>  <Formula> (1,769)
C16H25NO2

>  <MolWeight> (1,769)
263.3752

>  <Cat> (1,769)
S9476

>  <Name> (1,769)
Dendrobine

>  <Synonyms> (1,769)
N/A

>  <Target> (1,769)
Others

>  <Form> (1,769)
Free Base

>  <CAS> (1,769)
2115-91-5

>  <URL> (1,769)
https://www.selleckchem.com/products/dendrobine.html

$$$$

csChFnd80/07142514352D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6335    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6350    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4693    2.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2604    4.1978    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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  2  5  2  0  0  0  0
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M  END
>  <Mol_ID> (1,770)
4795

>  <Formula> (1,770)
C10H12O2

>  <MolWeight> (1,770)
164.20108

>  <Cat> (1,770)
S9480

>  <Name> (1,770)
Raspberry Ketone

>  <Synonyms> (1,770)
p-Hydroxybenzyl acetone, Frambinone, Oxyphenylon, Rheosmin, Rasketone

>  <Target> (1,770)
PPAR

>  <Form> (1,770)
Free Base

>  <CAS> (1,770)
5471-51-2

>  <URL> (1,770)
http://www.selleckchem.com/products/raspberry-ketone.html

$$$$

csChFnd80/07142514352D

 29 31  0  0  0  0  0  0  0  0999 V2000
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    4.8204    6.3025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0409    5.6026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 18 29  1  1  0  0  0
M  END
>  <Mol_ID> (1,771)
4796

>  <Formula> (1,771)
C22H32O6

>  <MolWeight> (1,771)
392.48588

>  <Cat> (1,771)
S9481

>  <Name> (1,771)
Blinin

>  <Synonyms> (1,771)
N/A

>  <Target> (1,771)
Others

>  <Form> (1,771)
Free Base

>  <CAS> (1,771)
125675-09-4

>  <URL> (1,771)
http://www.selleckchem.com/products/blinin.html

$$$$

csChFnd80/07142514352D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4291    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,772)
4797

>  <Formula> (1,772)
C10H10O2

>  <MolWeight> (1,772)
162.1852

>  <Cat> (1,772)
S9482

>  <Name> (1,772)
2-methoxycinnamaldehyde

>  <Synonyms> (1,772)
O-methoxycinnamaldehyde

>  <Target> (1,772)
Others

>  <Form> (1,772)
Free Base

>  <CAS> (1,772)
1504-74-1

>  <URL> (1,772)
http://www.selleckchem.com/products/2-methoxycinnamaldehyde.html

$$$$

csChFnd80/07142514352D

 31 33  0  0  0  0  0  0  0  0999 V2000
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 14  3  2  0  0  0  0
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M  END
>  <Mol_ID> (1,773)
4800

>  <Formula> (1,773)
C24H28O7

>  <MolWeight> (1,773)
428.47492

>  <Cat> (1,773)
S9487

>  <Name> (1,773)
Praeruptorin C

>  <Synonyms> (1,773)
N/A

>  <Target> (1,773)
Others

>  <Form> (1,773)
Free Base

>  <CAS> (1,773)
72463-77-5

>  <URL> (1,773)
http://www.selleckchem.com/products/praeruptorin-c.html

$$$$

csChFnd80/07142514352D

 24 26  0  0  0  0  0  0  0  0999 V2000
    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  2  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
    1.2124    2.1000    0.0000 C   0  0  2  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
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    4.8497    0.0000    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 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
    8.4870    0.7000    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
    0.0000    2.8000    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
  6  7  1  0  0  0  0
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  9  3  1  1  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  1  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
 14 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 15  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 12 23  1  1  0  0  0
 11 24  1  6  0  0  0
M  END
>  <Mol_ID> (1,774)
4802

>  <Formula> (1,774)
C20H24O4

>  <MolWeight> (1,774)
328.40216

>  <Cat> (1,774)
S9491

>  <Name> (1,774)
(+)-Guaiacin

>  <Synonyms> (1,774)
N/A

>  <Target> (1,774)
Others

>  <Form> (1,774)
Free Base

>  <CAS> (1,774)
88547-66-4

>  <URL> (1,774)
http://www.selleckchem.com/products/guaiacin.html

$$$$

csChFnd80/07142514352D

 25 27  0  0  0  0  0  0  0  0999 V2000
    9.4817    2.4632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2357    3.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7946    1.9898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9228    4.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7077    2.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4078    1.5623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.6003    1.5623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.8435    3.8321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9672    4.1741    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  6  0  0  0
  2  4  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  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
 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
  5 18  2  0  0  0  0
  9 18  1  0  0  0  0
 14 19  1  0  0  0  0
  6 20  1  6  0  0  0
 13 21  1  1  0  0  0
  1  6  1  0  0  0  0
  9 22  1  6  0  0  0
 15 23  1  6  0  0  0
 10 24  1  1  0  0  0
 14 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,775)
4803

>  <Formula> (1,775)
C20H34O3

>  <MolWeight> (1,775)
322.48216

>  <Cat> (1,775)
S9494

>  <Name> (1,775)
Darutigenol

>  <Synonyms> (1,775)
N/A

>  <Target> (1,775)
Others

>  <Form> (1,775)
Free Base

>  <CAS> (1,775)
5940-00-1

>  <URL> (1,775)
http://www.selleckchem.com/products/darutigenol.html

$$$$

csChFnd80/07142514352D

 38 42  0  0  0  0  0  0  0  0999 V2000
    7.3952    4.1882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1465    3.4678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3952    5.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974    3.4678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9460    4.1882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5957    6.3009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6974    2.0752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8443    5.5809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1465    2.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5957    7.6936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5957    3.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465    6.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460    5.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460    1.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    1.3550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8443    4.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0448    6.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8443    8.4140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0448    7.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    4.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1465    4.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7889    4.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484    2.0752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3952    8.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484    3.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0682    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8443    9.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974    0.6826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5957    4.9085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460    2.7956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6463    8.9823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117    0.1519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7196    3.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0345    5.6104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
  1 21  1  6  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  2 22  1  1  0  0  0
  6  3  1  0  0  0  0
 12  3  2  0  0  0  0
  5  4  1  0  0  0  0
 20  4  1  0  0  0  0
  4 23  1  1  0  0  0
  7  4  1  0  0  0  0
 13  5  1  0  0  0  0
  5 33  1  6  0  0  0
 10  6  1  0  0  0  0
  8  6  1  0  0  0  0
  6 32  1  1  0  0  0
 14  7  1  0  0  0  0
 15  7  1  0  0  0  0
  7 31  1  6  0  0  0
 16  8  1  0  0  0  0
 17  8  1  0  0  0  0
  8 24  1  1  0  0  0
 14  9  1  0  0  0  0
 18 10  1  0  0  0  0
 10 26  1  1  0  0  0
 10 35  1  6  0  0  0
 16 11  1  0  0  0  0
 13 12  1  0  0  0  0
 25 15  1  0  0  0  0
 15 28  1  6  0  0  0
 15 29  1  1  0  0  0
 19 17  1  0  0  0  0
 18 30  1  6  0  0  0
 19 18  1  0  0  0  0
 27 20  1  0  0  0  0
 27 25  1  0  0  0  0
 25 34  1  1  0  0  0
 36 28  1  0  0  0  0
 24 37  2  0  0  0  0
 24 38  1  0  0  0  0
M  END
>  <Mol_ID> (1,776)
4811

>  <Formula> (1,776)
C30H48O5

>  <MolWeight> (1,776)
488.69912

>  <Cat> (1,776)
S9514

>  <Name> (1,776)
Rotundic acid

>  <Synonyms> (1,776)
Rutundic acid

>  <Target> (1,776)
Akt,mTOR,p38 MAPK

>  <Form> (1,776)
Free Base

>  <CAS> (1,776)
20137-37-5

>  <URL> (1,776)
http://www.selleckchem.com/products/rotundic-acid.html

$$$$

csChFnd80/07142514352D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.5657    2.4641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3886    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7202    1.7640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7202    3.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3886    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    1.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    3.8692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4099    3.1673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4065    1.7661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7424    1.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7422    3.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9559    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  1  1  0  0  0
  1  2  1  6  0  0  0
 12  1  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  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 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
 10  9  1  0  0  0  0
  9 16  1  6  0  0  0
 10 11  1  0  0  0  0
 13 10  1  0  0  0  0
 10 15  1  6  0  0  0
 11 12  1  0  0  0  0
 11 18  1  6  0  0  0
M  END
>  <Mol_ID> (1,777)
4813

>  <Formula> (1,777)
C15H22O2

>  <MolWeight> (1,777)
234.33398

>  <Cat> (1,777)
S9554

>  <Name> (1,777)
Bakkenolide A

>  <Synonyms> (1,777)
Fukinanolid

>  <Target> (1,777)
Others

>  <Form> (1,777)
Free Base

>  <CAS> (1,777)
19906-72-0

>  <URL> (1,777)
http://www.selleckchem.com/products/bakkenolide-a.html

$$$$

csChFnd80/07142514352D

 16 18  0  0  0  0  0  0  0  0999 V2000
    3.6393    4.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    4.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    4.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0641    4.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1309    6.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389    2.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    2.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0991    5.1514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5223    6.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678    0.7017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225    2.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0832    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  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
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  7 10  1  0  0  0  0
  8 14  2  0  0  0  0
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 11 12  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,778)
4814

>  <Formula> (1,778)
C12H8O4

>  <MolWeight> (1,778)
216.18952

>  <Cat> (1,778)
S9557

>  <Name> (1,778)
Isobergapten

>  <Synonyms> (1,778)
N/A

>  <Target> (1,778)
Others

>  <Form> (1,778)
Free Base

>  <CAS> (1,778)
482-48-4

>  <URL> (1,778)
https://www.selleckchem.com/products/isobergapten.html

$$$$

csChFnd80/07142514352D

 24 26  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
    2.4249    4.9000    0.0000 C   0  0  3  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    2.8000    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
    0.0000    4.9000    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
    9.6995    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
   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
    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
    7.2746    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
   12.2434    4.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    3.5000    0.0000 C   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
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  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
 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  2  0  0  0  0
 12 17  1  0  0  0  0
 19 20  2  0  0  0  0
 18 20  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 21 22  1  0  0  0  0
 16 21  1  0  0  0  0
 23 24  1  0  0  0  0
 11 23  1  0  0  0  0
  7 15  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,779)
4817

>  <Formula> (1,779)
C18H19NO5

>  <MolWeight> (1,779)
329.34716

>  <Cat> (1,779)
S9563

>  <Name> (1,779)
Evodine

>  <Synonyms> (1,779)
N/A

>  <Target> (1,779)
P-gp

>  <Form> (1,779)
Free Base

>  <CAS> (1,779)
6989-38-4

>  <URL> (1,779)
http://www.selleckchem.com/products/evodine.html

$$$$

csChFnd80/07142514352D

 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> (1,780)
4821

>  <Formula> (1,780)
C10H8O5

>  <MolWeight> (1,780)
208.16752

>  <Cat> (1,780)
S9503

>  <Name> (1,780)
Fraxetin

>  <Synonyms> (1,780)
7,8-dihydroxy-6-methoxy coumarin

>  <Target> (1,780)
Heme Oxygenase

>  <Form> (1,780)
free base

>  <CAS> (1,780)
574-84-5

>  <URL> (1,780)
https://www.selleckchem.com/products/fraxetin.html

$$$$

csChFnd80/07142514352D

 33 37  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    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
    3.6373    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
    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
    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
    9.6995    0.7000    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
   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
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6760    5.9641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1663    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5663    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2663    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5663    4.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1663    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    5.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6663    3.5000    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
  4  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 14  1  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  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
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 18  1  0  0  0  0
 24 25  2  0  0  0  0
 26 23  1  6  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 26  1  0  0  0  0
 31 32  2  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (1,781)
4824

>  <Formula> (1,781)
C25H27N3O5

>  <MolWeight> (1,781)
449.49898

>  <Cat> (1,781)
S8760

>  <Name> (1,781)
Iberdomide (CC220)

>  <Synonyms> (1,781)
N/A

>  <Target> (1,781)
Apoptosis related,E3 Ligase ,E3 ligase Ligand,Immunology & Inflammation related

>  <Form> (1,781)
free base

>  <CAS> (1,781)
1323403-33-3

>  <URL> (1,781)
http://www.selleck.cn/products/iberdomide.html

$$$$

csChFnd80/07142514352D

 22 24  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
    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
    3.7564    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
    3.7564    2.5326    0.0000 C   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
    0.0000    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  1  0  0  0  0  0  0  0  0  0
    3.7772    4.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    5.8899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7872    6.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    6.5899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    5.8899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    5.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8644    4.6775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2644    7.1024    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
 12 10  1  6  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 12  1  0  0  0  0
 14 16  1  6  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
 17 21  2  0  0  0  0
 17 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,782)
4826

>  <Formula> (1,782)
C14H21N5O2S

>  <MolWeight> (1,782)
323.41384

>  <Cat> (1,782)
S8765

>  <Name> (1,782)
Abrocitinib (PF-04965842)

>  <Synonyms> (1,782)
N/A

>  <Target> (1,782)
JAK

>  <Form> (1,782)
free base

>  <CAS> (1,782)
1622902-68-4

>  <URL> (1,782)
http://www.selleck.cn/products/pf-04965842.html

$$$$

csChFnd80/07142514352D

 35 38  0  0  0  0  0  0  0  0999 V2000
    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
    8.4870    0.7000    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
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    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
   10.9119    2.1000    0.0000 N   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
    4.8497    0.0000    0.0000 O   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 O   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
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    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    4.2000    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
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    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
   14.5492    7.0000    0.0000 N   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
   16.9741    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1204    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4898    2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1898    3.7290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2531    4.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0593    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2364    0.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4516    1.0913    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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 16  1  0  0  0  0
 10 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
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N/A

>  <Target> (1,783)
c-Kit,PDGFR

>  <Form> (1,783)
free base

>  <CAS> (1,783)
2248003-60-1

>  <URL> (1,783)
http://www.selleck.cn/products/azd3229.html

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csChFnd80/07142514352D

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>  <Mol_ID> (1,784)
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>  <Formula> (1,784)
C20H18F2N6O

>  <MolWeight> (1,784)
396.3933264

>  <Cat> (1,784)
S8787

>  <Name> (1,784)
GSK'547

>  <Synonyms> (1,784)
N/A

>  <Target> (1,784)
RIP kinase

>  <Form> (1,784)
free base

>  <CAS> (1,784)
2226735-55-1

>  <URL> (1,784)
http://www.selleck.cn/products/gsk547.html

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csChFnd80/07142514352D

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>  <Formula> (1,785)
C18H11F3N2O

>  <MolWeight> (1,785)
328.2879496

>  <Cat> (1,785)
S8807

>  <Name> (1,785)
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>  <Synonyms> (1,785)
N/A

>  <Target> (1,785)
Autophagy,PFKFB

>  <Form> (1,785)
free base

>  <CAS> (1,785)
1462249-75-7

>  <URL> (1,785)
http://www.selleck.cn/products/pfk158.html

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>  <Mol_ID> (1,786)
4833

>  <Formula> (1,786)
C18H21F2N7O

>  <MolWeight> (1,786)
389.4024464

>  <Cat> (1,786)
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>  <Name> (1,786)
Brepocitinib (PF-06700841)

>  <Synonyms> (1,786)
PF-841

>  <Target> (1,786)
JAK

>  <Form> (1,786)
Free Base

>  <CAS> (1,786)
1883299-62-4

>  <URL> (1,786)
http://www.selleck.cn/products/pf-06700841.html

$$$$

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>  <Synonyms> (1,787)
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>  <Target> (1,787)
c-RET

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Free Base

>  <CAS> (1,787)
1627856-64-7

>  <URL> (1,787)
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  5 16  1  0  0  0  0
 13 17  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,788)
4837

>  <Formula> (1,788)
C15H19Br2ClN4

>  <MolWeight> (1,788)
450.59916

>  <Cat> (1,788)
S8840

>  <Name> (1,788)
SEL120 (SEL120-34A) hydrochloride

>  <Synonyms> (1,788)
SEL120-34

>  <Target> (1,788)
CDK

>  <Form> (1,788)
hydrochloride

>  <CAS> (1,788)
1609452-30-3

>  <URL> (1,788)
http://www.selleck.cn/products/sel120.html

$$$$

csChFnd80/07142514352D

 26 30  0  0  0  0  0  0  0  0999 V2000
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 10 11  2  0  0  0  0
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M  END
>  <Mol_ID> (1,789)
4839

>  <Formula> (1,789)
C19H22O5

>  <MolWeight> (1,789)
330.37498

>  <Cat> (1,789)
S9333

>  <Name> (1,789)
Gibberellins A4/A7

>  <Synonyms> (1,789)
Gibberellin A4&A7

>  <Target> (1,789)
Others

>  <Form> (1,789)
Free Base

>  <CAS> (1,789)
8030-53-3

>  <URL> (1,789)
https://www.selleckchem.com/products/gibberellin-a4-a7.html

$$$$

csChFnd80/07142514352D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,790)
4842

>  <Formula> (1,790)
C9H8O3

>  <MolWeight> (1,790)
164.15802

>  <Cat> (1,790)
S9564

>  <Name> (1,790)
p-Hydroxy-cinnamic Acid

>  <Synonyms> (1,790)
N/A

>  <Target> (1,790)
Anti-infection

>  <Form> (1,790)
Free Base

>  <CAS> (1,790)
7400-08-0

>  <URL> (1,790)
http://www.selleck.cn/products/hydroxy-cinnamic-acid.html

$$$$

csChFnd80/07142514352D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,791)
4843

>  <Formula> (1,791)
C17H18F2N2O

>  <MolWeight> (1,791)
304.3344264

>  <Cat> (1,791)
S2132

>  <Name> (1,791)
SR-4370

>  <Synonyms> (1,791)
N/A

>  <Target> (1,791)
HDAC

>  <Form> (1,791)
Free Base

>  <CAS> (1,791)
1816294-67-3

>  <URL> (1,791)
http://www.selleck.cn/products/sr4370.html

$$$$

csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,792)
4844

>  <Formula> (1,792)
C19H18N4O3

>  <MolWeight> (1,792)
350.37122

>  <Cat> (1,792)
S8684

>  <Name> (1,792)
Selective JAK3 inhibitor 1

>  <Synonyms> (1,792)
N/A

>  <Target> (1,792)
JAK

>  <Form> (1,792)
Free Base

>  <CAS> (1,792)
1443235-95-7

>  <URL> (1,792)
http://www.selleck.cn/products/selective-jak3-inhibitor-1.html

$$$$

csChFnd80/07142514352D

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Free Base

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1627929-55-8

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724440-27-1

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N/A

>  <Target> (1,797)
HDAC

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Free Base

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1236199-60-2

>  <URL> (1,797)
http://www.selleck.cn/products/tinostamustine.html

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C27H29N5O3

>  <MolWeight> (1,798)
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S8791

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Zanubrutinib (BGB-3111)

>  <Synonyms> (1,798)
N/A

>  <Target> (1,798)
BTK

>  <Form> (1,798)
Free Base

>  <CAS> (1,798)
1691249-45-2

>  <URL> (1,798)
http://www.selleck.cn/products/zanubrutini-bgb-3111.html

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4853

>  <Formula> (1,799)
C25H37N5O2S

>  <MolWeight> (1,799)
471.65858

>  <Cat> (1,799)
S8792

>  <Name> (1,799)
UAMC-3203

>  <Synonyms> (1,799)
N/A

>  <Target> (1,799)
Ferroptosis

>  <Form> (1,799)
Free Base

>  <CAS> (1,799)
2271358-64-4

>  <URL> (1,799)
http://www.selleck.cn/products/uamc-3203.html

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4854

>  <Formula> (1,800)
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>  <MolWeight> (1,800)
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>  <Cat> (1,800)
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>  <Name> (1,800)
ULK-101

>  <Synonyms> (1,800)
N/A

>  <Target> (1,800)
Autophagy,ULK

>  <Form> (1,800)
Free Base

>  <CAS> (1,800)
2443816-45-1

>  <URL> (1,800)
http://www.selleck.cn/products/ulk-101.html

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M  END
>  <Mol_ID> (1,801)
4855

>  <Formula> (1,801)
C27H23FN4O4

>  <MolWeight> (1,801)
486.4943232

>  <Cat> (1,801)
S8795

>  <Name> (1,801)
FDL169

>  <Synonyms> (1,801)
N/A

>  <Target> (1,801)
CFTR

>  <Form> (1,801)
Free Base

>  <CAS> (1,801)
1628416-28-3

>  <URL> (1,801)
http://www.selleck.cn/products/fdl169.html

$$$$

csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,802)
4856

>  <Formula> (1,802)
C18H23ClN4O

>  <MolWeight> (1,802)
346.85442

>  <Cat> (1,802)
S8438

>  <Name> (1,802)
T-3775440 HCl

>  <Synonyms> (1,802)
N/A

>  <Target> (1,802)
Histone Demethylase,LSD1

>  <Form> (1,802)
HCl

>  <CAS> (1,802)
1422535-52-1

>  <URL> (1,802)
http://www.selleck.cn/products/t-3775440-hcl.html

$$$$

csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,803)
4857

>  <Formula> (1,803)
C21H17N9O2S

>  <MolWeight> (1,803)
459.48378

>  <Cat> (1,803)
S8676

>  <Name> (1,803)
Glumetinib (SCC244)

>  <Synonyms> (1,803)
N/A

>  <Target> (1,803)
c-Met,RON

>  <Form> (1,803)
free base

>  <CAS> (1,803)
1642581-63-2

>  <URL> (1,803)
http://www.selleck.cn/products/glumetinib.html

$$$$

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>  <Mol_ID> (1,804)
4858

>  <Formula> (1,804)
C21H17N3O2S

>  <MolWeight> (1,804)
375.44358

>  <Cat> (1,804)
S8704

>  <Name> (1,804)
iCRT14

>  <Synonyms> (1,804)
N/A

>  <Target> (1,804)
Wnt/beta-catenin

>  <Form> (1,804)
free base

>  <CAS> (1,804)
677331-12-3

>  <URL> (1,804)
http://www.selleck.cn/products/icrt14.html

$$$$

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1815580-06-3

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Ras

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2244904-70-7

>  <URL> (1,806)
http://www.selleck.cn/products/bay-293.html

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AhR

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free base

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2162982-11-6

>  <URL> (1,807)
http://www.selleck.cn/products/bay-218.html

$$$$

csChFnd80/07142514352D

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943540-74-7

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Serine/threonin kinase

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2328073-61-4

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$$$$

csChFnd80/07142514352D

 33 37  0  0  0  0  0  0  0  0999 V2000
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   10.3779    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
 10 11  1  0  0  0  0
  4 10  1  0  0  0  0
  2  6  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  1  0  0  0  0
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 30 31  1  0  0  0  0
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 32 33  1  0  0  0  0
 29 33  2  0  0  0  0
 28 30  2  0  0  0  0
  2 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,810)
4868

>  <Formula> (1,810)
C25H23N5O2S

>  <MolWeight> (1,810)
457.54742

>  <Cat> (1,810)
S8867

>  <Name> (1,810)
Bentamapimod (AS602801)

>  <Synonyms> (1,810)
N/A

>  <Target> (1,810)
JNK

>  <Form> (1,810)
free base

>  <CAS> (1,810)
848344-36-5

>  <URL> (1,810)
http://www.selleck.cn/products/bentamapimod.html

$$$$

csChFnd80/07142514352D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4326    3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 15  1  0  0  0  0
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 15 16  1  0  0  0  0
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 18 20  1  0  0  0  0
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M  END
>  <Mol_ID> (1,811)
4872

>  <Formula> (1,811)
C22H25NO3

>  <MolWeight> (1,811)
351.4388

>  <Cat> (1,811)
S2933

>  <Name> (1,811)
AM580

>  <Synonyms> (1,811)
N/A

>  <Target> (1,811)
Retinoid Receptor

>  <Form> (1,811)
Free Base

>  <CAS> (1,811)
102121-60-8

>  <URL> (1,811)
http://www.selleck.cn/products/am580.html

$$$$

csChFnd80/07142514352D

 14 16  0  0  0  0  0  0  0  0999 V2000
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  4  1  1  0  0  0  0
  3  2  1  0  0  0  0
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  5  3  1  0  0  0  0
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 12  4  1  0  0  0  0
  5  6  1  0  0  0  0
 11  6  1  0  0  0  0
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  7 10  1  6  0  0  0
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 13 11  2  0  0  0  0
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M  END
>  <Mol_ID> (1,812)
4875

>  <Formula> (1,812)
C11H12N2O

>  <MolWeight> (1,812)
188.22578

>  <Cat> (1,812)
S5850

>  <Name> (1,812)
Vasicine

>  <Synonyms> (1,812)
N/A

>  <Target> (1,812)
AChR

>  <Form> (1,812)
Free Base

>  <CAS> (1,812)
6159-55-3

>  <URL> (1,812)
http://www.selleck.cn/products/vasicine.html

$$$$

csChFnd80/07142514352D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,813)
4878

>  <Formula> (1,813)
C14H11ClN2O4

>  <MolWeight> (1,813)
306.70114

>  <Cat> (1,813)
S6490

>  <Name> (1,813)
Vadadustat

>  <Synonyms> (1,813)
AKB-6548, B-506, PG-1016548

>  <Target> (1,813)
HIF

>  <Form> (1,813)
Free Base

>  <CAS> (1,813)
1000025-07-9

>  <URL> (1,813)
http://www.selleck.cn/products/vadadustat.html

$$$$

csChFnd80/07142514352D

 30 32  0  0  0  0  0  0  0  0999 V2000
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   15.7610    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5487    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1859    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4859    4.0123    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.3984    3.4998    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.8859    1.5874    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
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  3  7  1  0  0  0  0
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 27  1  1  0  0  0  0
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 13 20  1  0  0  0  0
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M  END
>  <Mol_ID> (1,814)
4879

>  <Formula> (1,814)
C21H16F3N3O3

>  <MolWeight> (1,814)
415.3652496

>  <Cat> (1,814)
S6526

>  <Name> (1,814)
SKLB 610

>  <Synonyms> (1,814)
N/A

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1125780-41-7

>  <URL> (1,814)
http://www.selleck.cn/products/sklb610.html

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>  <Mol_ID> (1,815)
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374.23184

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EBE-A22

>  <Synonyms> (1,815)
N/A

>  <Target> (1,815)
EGFR

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Free Base

>  <CAS> (1,815)
229476-53-3

>  <URL> (1,815)
http://www.selleck.cn/products/ebe-a22.html

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Bohemine

>  <Synonyms> (1,816)
N/A

>  <Target> (1,816)
CDK

>  <Form> (1,816)
Free Base

>  <CAS> (1,816)
189232-42-6

>  <URL> (1,816)
http://www.selleck.cn/products/bohemine.html

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FGFR

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>  <CAS> (1,817)
1453208-66-6

>  <URL> (1,817)
http://www.selleck.cn/products/asp5878.html

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>  <Formula> (1,818)
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>  <Synonyms> (1,818)
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CDK

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>  <CAS> (1,818)
212779-48-1

>  <URL> (1,818)
http://www.selleck.cn/products/ng-52.html

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S6546

>  <Name> (1,819)
PD153035

>  <Synonyms> (1,819)
N/A

>  <Target> (1,819)
EGFR

>  <Form> (1,819)
Free Base

>  <CAS> (1,819)
153436-54-5

>  <URL> (1,819)
http://www.selleck.cn/products/pd153035.html

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csChFnd80/07142514352D

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S6551

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>  <Synonyms> (1,820)
N/A

>  <Target> (1,820)
Immunology & Inflammation related

>  <Form> (1,820)
Free Base

>  <CAS> (1,820)
1675-66-7

>  <URL> (1,820)
http://www.selleck.cn/products/adelmidrol.html

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4887

>  <Formula> (1,821)
C19H28N2O2

>  <MolWeight> (1,821)
316.43782

>  <Cat> (1,821)
S6552

>  <Name> (1,821)
CYM5541

>  <Synonyms> (1,821)
ML249

>  <Target> (1,821)
S1P Receptor

>  <Form> (1,821)
Free Base

>  <CAS> (1,821)
945128-26-7

>  <URL> (1,821)
http://www.selleck.cn/products/cym5541.html

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csChFnd80/07142514352D

 21 23  0  0  0  0  0  0  0  0999 V2000
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4888

>  <Formula> (1,822)
C14H15NO5S

>  <MolWeight> (1,822)
309.3376

>  <Cat> (1,822)
S6558

>  <Name> (1,822)
Irosustat (BN83495)

>  <Synonyms> (1,822)
STX64

>  <Target> (1,822)
Others

>  <Form> (1,822)
Free Base

>  <CAS> (1,822)
288628-05-7

>  <URL> (1,822)
http://www.selleck.cn/products/irosustat.html

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csChFnd80/07142514352D

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4890

>  <Formula> (1,823)
C12H10O4

>  <MolWeight> (1,823)
218.2054

>  <Cat> (1,823)
S6563

>  <Name> (1,823)
DMNQ

>  <Synonyms> (1,823)
N/A

>  <Target> (1,823)
Others

>  <Form> (1,823)
Free Base

>  <CAS> (1,823)
6956-96-3

>  <URL> (1,823)
http://www.selleck.cn/products/dmnq.html

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4891

>  <Formula> (1,824)
C18H17ClF3N3O3

>  <MolWeight> (1,824)
415.7940896

>  <Cat> (1,824)
S6564

>  <Name> (1,824)
ML348

>  <Synonyms> (1,824)
GNF-Pf-1127

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Phospholipase (e.g. PLA)

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Free Base

>  <CAS> (1,824)
899713-86-1

>  <URL> (1,824)
http://www.selleck.cn/products/ml348.html

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M  END
>  <Mol_ID> (1,825)
4892

>  <Formula> (1,825)
C14H12N2O4

>  <MolWeight> (1,825)
272.25608

>  <Cat> (1,825)
S6568

>  <Name> (1,825)
ML346

>  <Synonyms> (1,825)
N/A

>  <Target> (1,825)
HSP (HSP90)

>  <Form> (1,825)
Free Base

>  <CAS> (1,825)
100872-83-1

>  <URL> (1,825)
http://www.selleck.cn/products/ml346.html

$$$$

csChFnd80/07142514352D

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>  <Mol_ID> (1,826)
4893

>  <Formula> (1,826)
C15H14Cl2N2O3S

>  <MolWeight> (1,826)
373.25426

>  <Cat> (1,826)
S6572

>  <Name> (1,826)
ML335

>  <Synonyms> (1,826)
N/A

>  <Target> (1,826)
Potassium Channel

>  <Form> (1,826)
Free Base

>  <CAS> (1,826)
825658-06-8

>  <URL> (1,826)
http://www.selleck.cn/products/ml335.html

$$$$

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>  <Mol_ID> (1,827)
4899

>  <Formula> (1,827)
C26H33NaO8

>  <MolWeight> (1,827)
496.52519

>  <Cat> (1,827)
S6593

>  <Name> (1,827)
Methylprednisolone sodium succinate

>  <Synonyms> (1,827)
U-9088, 6¦Á-Methylprednisolone 21-hemisuccinate Sodium

>  <Target> (1,827)
Immunology & Inflammation related

>  <Form> (1,827)
Sodium succinate

>  <CAS> (1,827)
2375-03-3

>  <URL> (1,827)
http://www.selleck.cn/products/methylprednisolone-sodium-succinate.html

$$$$

csChFnd80/07142514352D

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>  <Mol_ID> (1,828)
4901

>  <Formula> (1,828)
C10H5N3O3

>  <MolWeight> (1,828)
215.165

>  <Cat> (1,828)
S6596

>  <Name> (1,828)
AG-126

>  <Synonyms> (1,828)
N/A

>  <Target> (1,828)
ERK

>  <Form> (1,828)
Free Base

>  <CAS> (1,828)
118409-62-4

>  <URL> (1,828)
http://www.selleck.cn/products/ag-126.html

$$$$

csChFnd80/07142514352D

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4902

>  <Formula> (1,829)
C20H21N5O4

>  <MolWeight> (1,829)
395.41184

>  <Cat> (1,829)
S6598

>  <Name> (1,829)
IRAK-1-4 Inhibitor I

>  <Synonyms> (1,829)
N/A

>  <Target> (1,829)
IRAK

>  <Form> (1,829)
Free Base

>  <CAS> (1,829)
509093-47-4

>  <URL> (1,829)
http://www.selleck.cn/products/irak-1-4-inhibitor-i.html

$$$$

csChFnd80/07142514352D

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>  <Mol_ID> (1,835)
4909

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C19H21ClFN3O4S

>  <MolWeight> (1,835)
441.9041432

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S6620

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Danirixin (GSK1325756)

>  <Synonyms> (1,835)
N/A

>  <Target> (1,835)
CXCR,Interleukins

>  <Form> (1,835)
Free Base

>  <CAS> (1,835)
954126-98-8

>  <URL> (1,835)
http://www.selleck.cn/products/danirixin.html

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csChFnd80/07142514352D

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>  <Mol_ID> (1,836)
4911

>  <Formula> (1,836)
C17H16N8

>  <MolWeight> (1,836)
332.36254

>  <Cat> (1,836)
S6623

>  <Name> (1,836)
APY29

>  <Synonyms> (1,836)
N/A

>  <Target> (1,836)
IRE1

>  <Form> (1,836)
Free Base

>  <CAS> (1,836)
1216665-49-4

>  <URL> (1,836)
http://www.selleck.cn/products/apy29.html

$$$$

csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,837)
4913

>  <Formula> (1,837)
C24H23N7O4

>  <MolWeight> (1,837)
473.48392

>  <Cat> (1,837)
S6625

>  <Name> (1,837)
Temsavir (BMS-626529)

>  <Synonyms> (1,837)
N/A

>  <Target> (1,837)
HIV Protease

>  <Form> (1,837)
Free Base

>  <CAS> (1,837)
701213-36-7

>  <URL> (1,837)
http://www.selleck.cn/products/temsavir-bms-626529.html

$$$$

csChFnd80/07142514352D

 30 30  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,838)
4915

>  <Formula> (1,838)
C21H29Cl2N3O3S

>  <MolWeight> (1,838)
474.44426

>  <Cat> (1,838)
S6627

>  <Name> (1,838)
E-4031 dihydrochloride

>  <Synonyms> (1,838)
N/A

>  <Target> (1,838)
Potassium Channel

>  <Form> (1,838)
Dihydrochloride

>  <CAS> (1,838)
113559-13-0

>  <URL> (1,838)
http://www.selleck.cn/products/e-4031-dihydrochloride.html

$$$$

csChFnd80/07142514352D

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>  <CAS> (1,843)
1416799-28-4

>  <URL> (1,843)
http://www.selleck.cn/products/amg-333.html

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>  <MolWeight> (1,844)
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496054-87-6

>  <URL> (1,844)
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4925

>  <Formula> (1,845)
C18H22F2N4O5S2

>  <MolWeight> (1,845)
476.5178864

>  <Cat> (1,845)
S6645

>  <Name> (1,845)
AZD5069

>  <Synonyms> (1,845)
N/A

>  <Target> (1,845)
CXCR

>  <Form> (1,845)
Free Base

>  <CAS> (1,845)
878385-84-3

>  <URL> (1,845)
http://www.selleck.cn/products/azd-5069.html

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>  <Formula> (1,846)
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>  <MolWeight> (1,846)
407.42584

>  <Cat> (1,846)
S6646

>  <Name> (1,846)
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>  <Synonyms> (1,846)
V81444

>  <Target> (1,846)
Adenosine Receptor

>  <Form> (1,846)
Free Base

>  <CAS> (1,846)
1202402-40-1

>  <URL> (1,846)
http://www.selleck.cn/products/cpi-444.html

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4927

>  <Formula> (1,847)
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>  <MolWeight> (1,847)
325.77068

>  <Cat> (1,847)
S6648

>  <Name> (1,847)
PF-06282999

>  <Synonyms> (1,847)
N/A

>  <Target> (1,847)
Peroxidases

>  <Form> (1,847)
Free Base

>  <CAS> (1,847)
1435467-37-0

>  <URL> (1,847)
http://www.selleck.cn/products/pf-06282999.html

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 27 29  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (1,848)
C20H17FN2O3S

>  <MolWeight> (1,848)
384.4239832

>  <Cat> (1,848)
S6655

>  <Name> (1,848)
WM-8014

>  <Synonyms> (1,848)
N/A

>  <Target> (1,848)
Histone Acetyltransferase

>  <Form> (1,848)
Free Base

>  <CAS> (1,848)
2055397-18-5

>  <URL> (1,848)
http://www.selleck.cn/products/wm-8014.html

$$$$

csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,849)
4929

>  <Formula> (1,849)
C18H17BrN2O3

>  <MolWeight> (1,849)
389.24318

>  <Cat> (1,849)
S6710

>  <Name> (1,849)
SGC-GAK-1

>  <Synonyms> (1,849)
N/A

>  <Target> (1,849)
Serine/threonin kinase

>  <Form> (1,849)
Free Base

>  <CAS> (1,849)
2226517-76-4

>  <URL> (1,849)
http://www.selleck.cn/products/sgc-gak-1.html

$$$$

csChFnd80/07142514352D

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>  <Mol_ID> (1,850)
4930

>  <Formula> (1,850)
C15H9N3O

>  <MolWeight> (1,850)
247.25146

>  <Cat> (1,850)
S6711

>  <Name> (1,850)
IQ-1S

>  <Synonyms> (1,850)
N/A

>  <Target> (1,850)
JNK

>  <Form> (1,850)
Free Base

>  <CAS> (1,850)
23146-22-7

>  <URL> (1,850)
http://www.selleck.cn/products/iq-1s.html

$$$$

csChFnd80/07142514352D

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>  <Mol_ID> (1,851)
4931

>  <Formula> (1,851)
C11H15NOS

>  <MolWeight> (1,851)
209.3079

>  <Cat> (1,851)
S6712

>  <Name> (1,851)
S107

>  <Synonyms> (1,851)
N/A

>  <Target> (1,851)
Others

>  <Form> (1,851)
Free Base

>  <CAS> (1,851)
927871-76-9

>  <URL> (1,851)
http://www.selleck.cn/products/s107.html

$$$$

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>  <Mol_ID> (1,852)
4932

>  <Formula> (1,852)
C27H29NO3

>  <MolWeight> (1,852)
415.52406

>  <Cat> (1,852)
S6713

>  <Name> (1,852)
ITD-1

>  <Synonyms> (1,852)
N/A

>  <Target> (1,852)
TGF-beta/Smad

>  <Form> (1,852)
Free Base

>  <CAS> (1,852)
1099644-42-4

>  <URL> (1,852)
http://www.selleck.cn/products/itd-1.html

$$$$

csChFnd80/07142514352D

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    7.2746    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
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 25  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 21  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (1,862)
4943

>  <Formula> (1,862)
C21H23ClFNO2

>  <MolWeight> (1,862)
375.8642232

>  <Cat> (1,862)
S6727

>  <Name> (1,862)
AX-024 HCl

>  <Synonyms> (1,862)
N/A

>  <Target> (1,862)
CD markers,IFN,Interleukins,TNF-alpha

>  <Form> (1,862)
Hydrochloride

>  <CAS> (1,862)
1704801-24-0

>  <URL> (1,862)
http://www.selleck.cn/products/ax-024-hcl.html

$$$$

csChFnd80/07142514352D

 18 19  0  0  0  0  0  0  0  0999 V2000
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    0.5990    0.8647    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
  1  5  1  0  0  0  0
  6  8  2  0  0  0  0
  3  6  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
  8 10  1  0  0  0  0
  4 18  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,863)
4944

>  <Formula> (1,863)
C9H7BrFN5O2

>  <MolWeight> (1,863)
316.0865832

>  <Cat> (1,863)
S6728

>  <Name> (1,863)
IDO-IN-1

>  <Synonyms> (1,863)
N/A

>  <Target> (1,863)
IDO/TDO

>  <Form> (1,863)
Free Base

>  <CAS> (1,863)
914638-30-5

>  <URL> (1,863)
http://www.selleck.cn/products/ido-in-1.html

$$$$

csChFnd80/07142514352D

 30 33  0  0  0  0  0  0  0  0999 V2000
   11.8361    0.7933    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4283    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8531    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0694    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1846    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0074    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4632    3.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  2  0  0  0  0
  4  7  1  0  0  0  0
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  8  5  1  0  0  0  0
  5  3  2  0  0  0  0
  3  2  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  9  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6 11  2  0  0  0  0
 11 15  1  0  0  0  0
 15 14  2  0  0  0  0
 14 10  1  0  0  0  0
 10  6  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 19 21  2  0  0  0  0
 21 20  1  0  0  0  0
 20 18  2  0  0  0  0
 18 16  1  0  0  0  0
 20 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 27  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 28  1  0  0  0  0
 28 26  1  0  0  0  0
 26 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,864)
4946

>  <Formula> (1,864)
C22H25ClN6O

>  <MolWeight> (1,864)
424.9265

>  <Cat> (1,864)
S6730

>  <Name> (1,864)
CC-401 Hydrochloride

>  <Synonyms> (1,864)
N/A

>  <Target> (1,864)
JNK

>  <Form> (1,864)
Hydrochloride

>  <CAS> (1,864)
1438391-30-0

>  <URL> (1,864)
http://www.selleck.cn/products/cc-401-hydrochloride.html

$$$$

csChFnd80/07142514352D

 23 25  0  0  0  0  0  0  0  0999 V2000
   10.8910    3.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8910    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6780    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4577    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4711    3.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0913    1.4000    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
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  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  2 11  1  0  0  0  0
  1 14  2  0  0  0  0
 15 16  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 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 15 17  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,865)
4947

>  <Formula> (1,865)
C18H15NO4

>  <MolWeight> (1,865)
309.316

>  <Cat> (1,865)
S6732

>  <Name> (1,865)
7ACC2

>  <Synonyms> (1,865)
N/A

>  <Target> (1,865)
MCT

>  <Form> (1,865)
Free Base

>  <CAS> (1,865)
1472624-85-3

>  <URL> (1,865)
http://www.selleck.cn/products/7acc2.html

$$$$

csChFnd80/07142514352D

 28 29  0  0  0  0  0  0  0  0999 V2000
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   12.3913    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8913    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2913    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272    4.9462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    3.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5649    3.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5749    5.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396    5.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 21  1  0  0  0  0
  1 24  1  0  0  0  0
  2  9  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 27  2  0  0  0  0
  7 28  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
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 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,866)
4948

>  <Formula> (1,866)
C20H25NO6S

>  <MolWeight> (1,866)
407.4806

>  <Cat> (1,866)
S6733

>  <Name> (1,866)
Edonerpic maleate

>  <Synonyms> (1,866)
T-817 maleate

>  <Target> (1,866)
Beta Amyloid

>  <Form> (1,866)
Free Base

>  <CAS> (1,866)
519187-97-4

>  <URL> (1,866)
http://www.selleck.cn/products/edonerpic-maleate.html

$$$$

csChFnd80/07142514352D

 27 28  0  0  0  0  0  0  0  0999 V2000
   17.0844    5.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7560    5.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7088    4.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9918    3.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3186    2.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3657    3.6865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1273    5.9848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3847    5.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2489    4.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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832714-46-2

>  <URL> (1,872)
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Topoisomerase

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Free Base

>  <CAS> (1,873)
522650-83-5

>  <URL> (1,873)
http://www.selleck.cn/products/sw-044248.html

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N/A

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1126084-37-4

>  <URL> (1,874)
http://www.selleck.cn/products/asp-9521.html

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Free Base

>  <CAS> (1,875)
38136-70-8

>  <URL> (1,875)
http://www.selleck.cn/products/brevianamide-f.html

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>  <CAS> (1,880)
1260533-36-5

>  <URL> (1,880)
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>  <MolWeight> (1,881)
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>  <Cat> (1,881)
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Val-boroPro

>  <Target> (1,881)
DPP

>  <Form> (1,881)
Free Base

>  <CAS> (1,881)
150080-09-4

>  <URL> (1,881)
http://www.selleck.cn/products/talabostat.html

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>  <Formula> (1,882)
C21H23N3O5

>  <MolWeight> (1,882)
397.42442

>  <Cat> (1,882)
S8506

>  <Name> (1,882)
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>  <Synonyms> (1,882)
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>  <Target> (1,882)
CXCR

>  <Form> (1,882)
Free Base

>  <CAS> (1,882)
473727-83-2

>  <URL> (1,882)
http://www.selleck.cn/products/sch-527123.html

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>  <Formula> (1,883)
C23H20N6O

>  <MolWeight> (1,883)
396.4445

>  <Cat> (1,883)
S8814

>  <Name> (1,883)
zipalertinib

>  <Synonyms> (1,883)
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>  <Target> (1,883)
EGFR

>  <Form> (1,883)
Free Base

>  <CAS> (1,883)
1661854-97-2

>  <URL> (1,883)
http://www.selleck.cn/products/tas6417.html

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S8828

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N/A

>  <Target> (1,884)
ATPase,OXPHOS

>  <Form> (1,884)
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>  <CAS> (1,884)
2101315-36-8

>  <URL> (1,884)
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2230820-11-6

>  <URL> (1,885)
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FGFR

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Free Base

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1448169-71-8

>  <URL> (1,886)
http://www.selleck.cn/products/tas-120.html

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SAR439152

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MLCK

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Free Base

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1642288-47-8

>  <URL> (1,887)
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>  <CAS> (1,888)
335165-68-9

>  <URL> (1,888)
http://www.selleck.cn/products/bai1.html

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M  END
>  <Mol_ID> (1,889)
4984

>  <Formula> (1,889)
C21H19F2N5O

>  <MolWeight> (1,889)
395.4052664

>  <Cat> (1,889)
S8874

>  <Name> (1,889)
PLX5622

>  <Synonyms> (1,889)
N/A

>  <Target> (1,889)
CSF-1R

>  <Form> (1,889)
Free Base

>  <CAS> (1,889)
1303420-67-8

>  <URL> (1,889)
http://www.selleck.cn/products/plx5622.html

$$$$

csChFnd80/07142514352D

 30 32  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
    4.8497    1.4000    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    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
    2.4249    4.2000    0.0000 C   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
    2.4249    5.6000    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
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    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    5.4124    0.0000 O   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
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    4.9000    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
   14.5492    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    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
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  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
 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
 18 23  1  0  0  0  0
 20 24  1  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 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,890)
4986

>  <Formula> (1,890)
C20H14ClF2NO5S

>  <MolWeight> (1,890)
453.8436664

>  <Cat> (1,890)
S8878

>  <Name> (1,890)
NDI-091143

>  <Synonyms> (1,890)
N/A

>  <Target> (1,890)
ATP-citrate lyase

>  <Form> (1,890)
Free Base

>  <CAS> (1,890)
2375840-87-0

>  <URL> (1,890)
http://www.selleck.cn/products/ndi-091143.html

$$$$

csChFnd80/07142514352D

 28 30  0  0  0  0  0  0  0  0999 V2000
   10.8918    8.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8918    6.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6793    6.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4668    6.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4668    8.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6793    9.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    6.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    6.9883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    4.8953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8375    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8375    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6832    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4707    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8918    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1000    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3084    6.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    4.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  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
  7  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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 10  2  0  0  0  0
 11 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
  2 23  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,891)
4992

>  <Formula> (1,891)
C21H25N3O4

>  <MolWeight> (1,891)
383.4409

>  <Cat> (1,891)
S2184

>  <Name> (1,891)
WDR5-0103

>  <Synonyms> (1,891)
WD-Repeat Protein 5-0103

>  <Target> (1,891)
Histone Methyltransferase,WDR5

>  <Form> (1,891)
Free Base

>  <CAS> (1,891)
890190-22-4

>  <URL> (1,891)
http://www.selleck.cn/products/wdr5-0103.html

$$$$

csChFnd80/07142514352D

 21 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2749    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5497    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9745    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1871    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3996    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6119    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8245    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    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  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  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
  1 19  1  0  0  0  0
  3 20  1  6  0  0  0
  2 21  1  1  0  0  0
M  END
>  <Mol_ID> (1,892)
4993

>  <Formula> (1,892)
C18H37NO2

>  <MolWeight> (1,892)
299.49188

>  <Cat> (1,892)
S2210

>  <Name> (1,892)
Sphingosine

>  <Synonyms> (1,892)
2-amino-4-trans-octadecene-1,3-diol,C18 Sphingosine

>  <Target> (1,892)
Others

>  <Form> (1,892)
Free Base

>  <CAS> (1,892)
123-78-4

>  <URL> (1,892)
http://www.selleck.cn/products/sphingosine.html

$$$$

csChFnd80/07142514352D

 28 32  0  0  0  0  0  0  0  0999 V2000
    6.9865    7.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1993    7.2424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1993    5.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9830    5.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7752    5.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7752    7.2467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2328    4.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2677    3.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6722    3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5673    5.1385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250    5.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8743    5.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1548    5.0104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0792    3.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3699    2.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7819    2.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7802    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8285    0.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4592    0.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274    1.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644    3.0269    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
  1  6  1  0  0  0  0
  8  9  2  0  0  0  0
  7  9  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 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  1  0  0  0  0
 13 11  1  6  0  0  0
 10 11  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
  9 17  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
  8 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,893)
4994

>  <Formula> (1,893)
C23H21N3O2

>  <MolWeight> (1,893)
371.43174

>  <Cat> (1,893)
S2212

>  <Name> (1,893)
AIM-100

>  <Synonyms> (1,893)
N/A

>  <Target> (1,893)
ACK

>  <Form> (1,893)
Free Base

>  <CAS> (1,893)
873305-35-2

>  <URL> (1,893)
http://www.selleck.cn/products/aim-100.html

$$$$

csChFnd80/07142514352D

 37 41  0  0  0  0  0  0  0  0999 V2000
   10.8165    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5128   11.1586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5994    1.6734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4041    5.5464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4479   10.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9475   12.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8178   10.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3174   12.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2526   11.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1430   10.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7082    9.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3383    9.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6433    8.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9036    7.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2087    7.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8389    6.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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>  <Formula> (1,894)
C31H34N4O2

>  <MolWeight> (1,894)
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>  <Cat> (1,894)
S2234

>  <Name> (1,894)
BIBF-0775

>  <Synonyms> (1,894)
N/A

>  <Target> (1,894)
TGF-beta/Smad

>  <Form> (1,894)
Free Base

>  <CAS> (1,894)
334951-90-5

>  <URL> (1,894)
http://www.selleck.cn/products/bibf-0775.html

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4996

>  <Formula> (1,895)
C17H18ClN5O2

>  <MolWeight> (1,895)
359.81012

>  <Cat> (1,895)
S2249

>  <Name> (1,895)
PF 4800567

>  <Synonyms> (1,895)
N/A

>  <Target> (1,895)
Casein Kinase

>  <Form> (1,895)
Free Base

>  <CAS> (1,895)
1188296-52-7

>  <URL> (1,895)
http://www.selleck.cn/products/pf-4800567.html

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csChFnd80/07142514352D

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>  <Mol_ID> (1,896)
4997

>  <Formula> (1,896)
C12H10O7V

>  <MolWeight> (1,896)
317.1451

>  <Cat> (1,896)
S2255

>  <Name> (1,896)
BMOV

>  <Synonyms> (1,896)
Bis maltolato oxovanadium,Bis(maltolato)oxovanadium (IV),bis maltolato oxo vanadium

>  <Target> (1,896)
Others

>  <Form> (1,896)
Free Base

>  <CAS> (1,896)
38213-69-3

>  <URL> (1,896)
http://www.selleck.cn/products/bmov.html

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csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,897)
4998

>  <Formula> (1,897)
C11H15ClN2O5

>  <MolWeight> (1,897)
290.7002

>  <Cat> (1,897)
S2935

>  <Name> (1,897)
Nicotinamide Riboside Chloride

>  <Synonyms> (1,897)
N/A

>  <Target> (1,897)
Sirtuin

>  <Form> (1,897)
Chloride

>  <CAS> (1,897)
23111-00-4

>  <URL> (1,897)
http://www.selleck.cn/products/nicotinamide-riboside-chloride.html

$$$$

csChFnd80/07142514352D

 23 25  0  0  0  0  0  0  0  0999 V2000
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4999

>  <Formula> (1,898)
C18H18N2O3

>  <MolWeight> (1,898)
310.34712

>  <Cat> (1,898)
S6514

>  <Name> (1,898)
SU5408

>  <Synonyms> (1,898)
VEGFR2 Kinase Inhibitor I

>  <Target> (1,898)
VEGFR

>  <Form> (1,898)
Free Base

>  <CAS> (1,898)
15966-93-5

>  <URL> (1,898)
http://www.selleck.cn/products/su5408.html

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N/A

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Estrogen/progestogen Receptor,GPR,GPR

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Free Base

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1161002-05-6

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http://www.selleck.cn/products/g15.html

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5006

>  <Formula> (1,904)
C17H17N3O

>  <MolWeight> (1,904)
279.33638

>  <Cat> (1,904)
S6652

>  <Name> (1,904)
H-151

>  <Synonyms> (1,904)
N/A

>  <Target> (1,904)
STING

>  <Form> (1,904)
Free Base

>  <CAS> (1,904)
941987-60-6

>  <URL> (1,904)
http://www.selleck.cn/products/h-151.html

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5007

>  <Formula> (1,905)
C20H31N3O

>  <MolWeight> (1,905)
329.47964

>  <Cat> (1,905)
S6654

>  <Name> (1,905)
SRI-011381

>  <Synonyms> (1,905)
N/A

>  <Target> (1,905)
TGF-beta/Smad

>  <Form> (1,905)
Free Base

>  <CAS> (1,905)
1629138-41-5

>  <URL> (1,905)
http://www.selleck.cn/products/sri-011381.html

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5008

>  <Formula> (1,906)
C18H12N6OS

>  <MolWeight> (1,906)
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>  <Cat> (1,906)
S6656

>  <Name> (1,906)
VAS2870

>  <Synonyms> (1,906)
N/A

>  <Target> (1,906)
NADPH-oxidase

>  <Form> (1,906)
Free Base

>  <CAS> (1,906)
722456-31-7

>  <URL> (1,906)
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>  <Formula> (1,907)
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>  <MolWeight> (1,907)
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>  <Cat> (1,907)
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>  <Synonyms> (1,907)
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>  <Target> (1,907)
MNK

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>  <CAS> (1,907)
1464151-33-4

>  <URL> (1,907)
http://www.selleck.cn/products/etc-206.html

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M  END
>  <Mol_ID> (1,908)
5014

>  <Formula> (1,908)
C17H12Cl2N6O4

>  <MolWeight> (1,908)
435.22098

>  <Cat> (1,908)
S6663

>  <Name> (1,908)
Resmetirom (MGL-3196)

>  <Synonyms> (1,908)
VIA-3196

>  <Target> (1,908)
THR

>  <Form> (1,908)
Free Base

>  <CAS> (1,908)
920509-32-6

>  <URL> (1,908)
http://www.selleck.cn/products/mgl-3196.html

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csChFnd80/07142514352D

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>  <Mol_ID> (1,909)
5016

>  <Formula> (1,909)
C22H20FN3O4

>  <MolWeight> (1,909)
409.4103032

>  <Cat> (1,909)
S6666

>  <Name> (1,909)
FT113

>  <Synonyms> (1,909)
N/A

>  <Target> (1,909)
Fatty Acid Synthase

>  <Form> (1,909)
Free Base

>  <CAS> (1,909)
1630808-89-7

>  <URL> (1,909)
http://www.selleck.cn/products/ft113.html

$$$$

csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,910)
5017

>  <Formula> (1,910)
C17H10N2O5

>  <MolWeight> (1,910)
322.2717

>  <Cat> (1,910)
S6667

>  <Name> (1,910)
STING inhibitor C-178

>  <Synonyms> (1,910)
N/A

>  <Target> (1,910)
STING

>  <Form> (1,910)
Free Base

>  <CAS> (1,910)
329198-87-0

>  <URL> (1,910)
http://www.selleck.cn/products/c-178.html

$$$$

csChFnd80/07142514352D

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>  <Mol_ID> (1,911)
5019

>  <Formula> (1,911)
C11H14ClN3O5

>  <MolWeight> (1,911)
303.69896

>  <Cat> (1,911)
S6670

>  <Name> (1,911)
GPNA (L-¦Ã-Glutamyl-p-nitroanilide)

>  <Synonyms> (1,911)
N/A

>  <Target> (1,911)
Amino acid transporter

>  <Form> (1,911)
Free Base

>  <CAS> (1,911)
67953-08-6

>  <URL> (1,911)
http://www.selleck.cn/products/gpna.html

$$$$

csChFnd80/07142514352D

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>  <Mol_ID> (1,912)
5020

>  <Formula> (1,912)
C23H19ClF2N2O3

>  <MolWeight> (1,912)
444.8583664

>  <Cat> (1,912)
S6673

>  <Name> (1,912)
CCG-222740

>  <Synonyms> (1,912)
N/A

>  <Target> (1,912)
Actin,Rho

>  <Form> (1,912)
Free Base

>  <CAS> (1,912)
1922098-69-8

>  <URL> (1,912)
http://www.selleck.cn/products/ccg-222740.html

$$$$

csChFnd80/07142514352D

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5021

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C18H26O5

>  <MolWeight> (1,913)
322.39604

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S6674

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Cytosporone B

>  <Synonyms> (1,913)
N/A

>  <Target> (1,913)
Nur77

>  <Form> (1,913)
Free Base

>  <CAS> (1,913)
321661-62-5

>  <URL> (1,913)
http://www.selleck.cn/products/cytosporone-b.html

$$$$

csChFnd80/07142514352D

 21 23  0  0  0  0  0  0  0  0999 V2000
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  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,914)
5023

>  <Formula> (1,914)
C13H8Cl2N4S2

>  <MolWeight> (1,914)
355.26542

>  <Cat> (1,914)
S6678

>  <Name> (1,914)
Yoda1

>  <Synonyms> (1,914)
N/A

>  <Target> (1,914)
Mechanosensitive Channel

>  <Form> (1,914)
Free Base

>  <CAS> (1,914)
448947-81-7

>  <URL> (1,914)
http://www.selleck.cn/products/yoda1.html

$$$$

csChFnd80/07142514352D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,915)
5024

>  <Formula> (1,915)
C20H14ClN3O

>  <MolWeight> (1,915)
347.79766

>  <Cat> (1,915)
S6680

>  <Name> (1,915)
L-779450

>  <Synonyms> (1,915)
L-779,450

>  <Target> (1,915)
Raf

>  <Form> (1,915)
Free Base

>  <CAS> (1,915)
303727-31-3

>  <URL> (1,915)
http://www.selleck.cn/products/l-779450.html

$$$$

csChFnd80/07142514352D

 33 36  0  0  0  0  0  0  0  0999 V2000
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   15.5524    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7649    0.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9773    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9151    1.6834    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
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 12 13  1  0  0  0  0
  8 12  1  0  0  0  0
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 29 30  1  0  0  0  0
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M  END
>  <Mol_ID> (1,916)
5027

>  <Formula> (1,916)
C23H24N4O6

>  <MolWeight> (1,916)
452.45986

>  <Cat> (1,916)
S6689

>  <Name> (1,916)
Merimepodib

>  <Synonyms> (1,916)
Merimempodib; MMPD; VI-21,497; VX-497

>  <Target> (1,916)
Dehydrogenase,HCV

>  <Form> (1,916)
Free Base

>  <CAS> (1,916)
198821-22-6

>  <URL> (1,916)
http://www.selleck.cn/products/merimepodib.html

$$$$

csChFnd80/07142514352D

 22 23  0  0  0  0  0  0  0  0999 V2000
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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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  7 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,917)
5029

>  <Formula> (1,917)
C19H18O3

>  <MolWeight> (1,917)
294.34442

>  <Cat> (1,917)
S6769

>  <Name> (1,917)
Curcumin analog C1

>  <Synonyms> (1,917)
Curcumin analog Compound C1, TFEB activator 1

>  <Target> (1,917)
Others

>  <Form> (1,917)
Free Base

>  <CAS> (1,917)
39777-61-2

>  <URL> (1,917)
http://www.selleck.cn/products/curcumin-analog-compound-c1.html

$$$$

csChFnd80/07142514352D

 29 33  0  0  0  0  0  0  0  0999 V2000
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   12.5916    3.7190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,918)
5030

>  <Formula> (1,918)
C23H21N5O

>  <MolWeight> (1,918)
383.44574

>  <Cat> (1,918)
S8500

>  <Name> (1,918)
BAY1125976

>  <Synonyms> (1,918)
N/A

>  <Target> (1,918)
Akt

>  <Form> (1,918)
Free Base

>  <CAS> (1,918)
1402608-02-9

>  <URL> (1,918)
http://www.selleck.cn/products/bay1125976.html

$$$$

csChFnd80/07142514352D

 35 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,919)
5031

>  <Formula> (1,919)
C28H38N4O3

>  <MolWeight> (1,919)
478.62632

>  <Cat> (1,919)
S8812

>  <Name> (1,919)
CM272

>  <Synonyms> (1,919)
N/A

>  <Target> (1,919)
DNA Methyltransferase

>  <Form> (1,919)
Free Base

>  <CAS> (1,919)
1846570-31-7

>  <URL> (1,919)
http://www.selleck.cn/products/cm272-cm-272.html

$$$$

csChFnd80/07142514352D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,920)
5034

>  <Formula> (1,920)
C17H16BrF4NO2

>  <MolWeight> (1,920)
422.2120528

>  <Cat> (1,920)
S8904

>  <Name> (1,920)
USP25/28 inhibitor AZ1

>  <Synonyms> (1,920)
N/A

>  <Target> (1,920)
DUB

>  <Form> (1,920)
Free Base

>  <CAS> (1,920)
2165322-94-9

>  <URL> (1,920)
http://www.selleck.cn/products/usp25-28-inhibitor-az1.html

$$$$

csChFnd80/07142514352D

  8  7  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
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M  END
>  <Mol_ID> (1,921)
5035

>  <Formula> (1,921)
C4H7NO2S

>  <MolWeight> (1,921)
133.16888

>  <Cat> (1,921)
S8907

>  <Name> (1,921)
Dapansutrile

>  <Synonyms> (1,921)
N/A

>  <Target> (1,921)
NLRP3

>  <Form> (1,921)
Free Base

>  <CAS> (1,921)
54863-37-5

>  <URL> (1,921)
https://www.selleckchem.com/products/dapansutrile.html

$$$$

csChFnd80/07142514352D

 19 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,922)
5036

>  <Formula> (1,922)
C16H13N3

>  <MolWeight> (1,922)
247.29452

>  <Cat> (1,922)
S8909

>  <Name> (1,922)
UBCS039

>  <Synonyms> (1,922)
N/A

>  <Target> (1,922)
Sirtuin

>  <Form> (1,922)
Free Base

>  <CAS> (1,922)
358721-70-7

>  <URL> (1,922)
http://www.selleck.cn/products/ubcs039.html

$$$$

csChFnd80/07142514352D

 25 27  0  0  0  0  0  0  0  0999 V2000
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S8949

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N/A

>  <Target> (1,923)
Dehydrogenase

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Free Base

>  <CAS> (1,923)
1887014-12-1

>  <URL> (1,923)
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5050

>  <Formula> (1,924)
C17H15NO3

>  <MolWeight> (1,924)
281.3059

>  <Cat> (1,924)
S2272

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Indoprofen

>  <Synonyms> (1,924)
N/A

>  <Target> (1,924)
COX,Others,PDPK1

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Free Base

>  <CAS> (1,924)
31842-01-0

>  <URL> (1,924)
http://www.selleck.cn/products/indoprofen.html

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csChFnd80/07142514352D

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 20 21  1  0  0  0  0
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  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,925)
5052

>  <Formula> (1,925)
C15H13N3O2S

>  <MolWeight> (1,925)
299.34762

>  <Cat> (1,925)
S2418

>  <Name> (1,925)
Frentizole

>  <Synonyms> (1,925)
Frentizol

>  <Target> (1,925)
Beta Amyloid

>  <Form> (1,925)
Free Base

>  <CAS> (1,925)
26130-02-9

>  <URL> (1,925)
http://www.selleck.cn/products/frentizole.html

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csChFnd80/07142514352D

 19 20  0  0  0  0  0  0  0  0999 V2000
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5053

>  <Formula> (1,926)
C14H19ClN2O2

>  <MolWeight> (1,926)
282.76586

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S2419

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Eprobemide

>  <Synonyms> (1,926)
Befol, LIS 630

>  <Target> (1,926)
MAO

>  <Form> (1,926)
Free Base

>  <CAS> (1,926)
87940-60-1

>  <URL> (1,926)
http://www.selleck.cn/products/eprobemide.html

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csChFnd80/07142514352D

 33 36  0  0  0  0  0  0  0  0999 V2000
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5054

>  <Formula> (1,927)
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FAAH

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>  <CAS> (1,927)
1020315-31-4

>  <URL> (1,927)
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    1.2125    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    3.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0725    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7496    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9498    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
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  5  6  1  0  0  0  0
  1  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
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  3 11  1  0  0  0  0
  9 12  1  0  0  0  0
  1 13  2  0  0  0  0
  1 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,928)
5057

>  <Formula> (1,928)
C8H9ClN2O2S

>  <MolWeight> (1,928)
232.68726

>  <Cat> (1,928)
S2434

>  <Name> (1,928)
IDRA-21

>  <Synonyms> (1,928)
N/A

>  <Target> (1,928)
GluR

>  <Form> (1,928)
Free Base

>  <CAS> (1,928)
22503-72-6

>  <URL> (1,928)
http://www.selleck.cn/products/idra-21.html

$$$$

csChFnd80/07142514352D

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  3  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
    2.4249    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
    6.0622    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 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 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    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   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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    4.8497    0.0000    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
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    3.6373    6.3000    0.0000 O   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
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    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    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
    4.8497    8.4000    0.0000 O   0  5  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
    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
   12.1244    1.4000    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
   13.3368    2.1000    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
  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  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  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  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
  9 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  2  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 20  2  0  0  0  0
 15 22  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  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  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Mol_ID> (1,929)
5058

>  <Formula> (1,929)
C25H24N2O6

>  <MolWeight> (1,929)
448.46786

>  <Cat> (1,929)
S2436

>  <Name> (1,929)
Pranidipine

>  <Synonyms> (1,929)
Acalas, OPC 13340

>  <Target> (1,929)
Calcium Channel

>  <Form> (1,929)
Free Base

>  <CAS> (1,929)
99522-79-9

>  <URL> (1,929)
http://www.selleck.cn/products/pranidipine.html

$$$$

csChFnd80/07142514352D

 18 19  0  0  0  0  0  0  0  0999 V2000
   11.5290    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9290    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.5326    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
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    0.2674    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
    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
    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
   13.6290    3.8249    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  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  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 14  1  0  0  0  0
  2  5  1  0  0  0  0
  4 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,930)
5059

>  <Formula> (1,930)
C13H17N3O2

>  <MolWeight> (1,930)
247.29298

>  <Cat> (1,930)
S2444

>  <Name> (1,930)
Parbendazole

>  <Synonyms> (1,930)
SKF 29044

>  <Target> (1,930)
Microtubule Associated

>  <Form> (1,930)
Free Base

>  <CAS> (1,930)
14255-87-9

>  <URL> (1,930)
http://www.selleck.cn/products/parbendazole.html

$$$$

csChFnd80/07142514352D

 17 17  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    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
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   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    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    4.0124    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
    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 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    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 16  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  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
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,931)
5060

>  <Formula> (1,931)
C13H18N2O2

>  <MolWeight> (1,931)
234.29422

>  <Cat> (1,931)
S2465

>  <Name> (1,931)
CPI-1189

>  <Synonyms> (1,931)
REN 1654, REN 1189

>  <Target> (1,931)
TNF-alpha

>  <Form> (1,931)
Free Base

>  <CAS> (1,931)
183619-38-7

>  <URL> (1,931)
http://www.selleck.cn/products/cpi-1189.html

$$$$

csChFnd80/07142514352D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.3290    1.0903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6042    4.8498    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8043    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    6.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4043    2.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3871    5.9764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3871    3.7232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7042    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8043    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7042    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4043    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5043    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3042    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2042    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    5.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    4.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    5.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 19  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 14  2  0  0  0  0
  6 15  1  0  0  0  0
  7 16  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
 15 16  2  0  0  0  0
 15 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
 21 22  1  0  0  0  0
 14  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,932)
5061

>  <Formula> (1,932)
C15H22ClN3O2S

>  <MolWeight> (1,932)
343.87208

>  <Cat> (1,932)
S2474

>  <Name> (1,932)
Fabomotizole?hydrochloride

>  <Synonyms> (1,932)
Fabomotizole, CM346 hydrochloride, CM346, Afobazol, Afobazole, Afobazole hydrochloride

>  <Target> (1,932)
Others

>  <Form> (1,932)
hydrochloride

>  <CAS> (1,932)
173352-39-1

>  <URL> (1,932)
https://www.selleckchem.com/products/fabomotizole-hydrochloride.html

$$$$

csChFnd80/07142514352D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.4985    2.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7852    2.2102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6490    4.1787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2862    2.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7252    3.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0746    0.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0229    4.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    2.7884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1174    3.1076    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8635    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6867    1.8288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9402    4.2401    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8635    0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    0.0023    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7001    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  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  7  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  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> (1,933)
5063

>  <Formula> (1,933)
C12H13N3O3S

>  <MolWeight> (1,933)
279.31492

>  <Cat> (1,933)
S2600

>  <Name> (1,933)
Fexinidazole

>  <Synonyms> (1,933)
HOE-239, Fexinidazole Winthrop

>  <Target> (1,933)
DNA/RNA Synthesis

>  <Form> (1,933)
Free Base

>  <CAS> (1,933)
59729-37-2

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143257-98-1

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1523406-39-4

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879487-87-3

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783348-36-7

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>  <Mol_ID> (1,944)
6852

>  <Formula> (1,944)
C25H17F3N4O3

>  <MolWeight> (1,944)
478.4226896

>  <Cat> (1,944)
S7926

>  <Name> (1,944)
Lifirafenib (BGB-283)

>  <Synonyms> (1,944)
Beigene-283

>  <Target> (1,944)
EGFR,Raf

>  <Form> (1,944)
Free base

>  <CAS> (1,944)
1446090-79-4

>  <URL> (1,944)
http://www.selleckchem.com/products/bgb-283-bgb283.html

$$$$

csChFnd80/07142514352D

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 19 21  1  0  0  0  0
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>  <Mol_ID> (1,945)
6855

>  <Formula> (1,945)
C23H24ClN5O

>  <MolWeight> (1,945)
421.92256

>  <Cat> (1,945)
S7981

>  <Name> (1,945)
CCT251545

>  <Synonyms> (1,945)
N/A

>  <Target> (1,945)
CDK,Wnt/beta-catenin

>  <Form> (1,945)
Free base

>  <CAS> (1,945)
1661839-45-7

>  <URL> (1,945)
http://www.selleckchem.com/products/cct251545.html

$$$$

csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,946)
6857

>  <Formula> (1,946)
C17H18N4O2

>  <MolWeight> (1,946)
310.35042

>  <Cat> (1,946)
S8055

>  <Name> (1,946)
Lersivirine (UK-453061)

>  <Synonyms> (1,946)
N/A

>  <Target> (1,946)
Reverse Transcriptase

>  <Form> (1,946)
Free base

>  <CAS> (1,946)
473921-12-9

>  <URL> (1,946)
http://www.selleckchem.com/products/uk-453061-lersivirine.html

$$$$

csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,947)
6861

>  <Formula> (1,947)
C17H28ClNO2

>  <MolWeight> (1,947)
313.86272

>  <Cat> (1,947)
S8114

>  <Name> (1,947)
ICI-118551 Hydrochloride

>  <Synonyms> (1,947)
ICI-118,551

>  <Target> (1,947)
Adrenergic Receptor

>  <Form> (1,947)
Hydrochloride

>  <CAS> (1,947)
72795-01-8

>  <URL> (1,947)
http://www.selleckchem.com/products/ici-118551-ici-118-551.html

$$$$

csChFnd80/07142514352D

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>  <Mol_ID> (1,948)
6864

>  <Formula> (1,948)
C21H18N4OS

>  <MolWeight> (1,948)
374.45882

>  <Cat> (1,948)
S8224

>  <Name> (1,948)
PF-3644022

>  <Synonyms> (1,948)
N/A

>  <Target> (1,948)
MAPKAPK2,TNF-alpha

>  <Form> (1,948)
Free base

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1276121-88-0

>  <URL> (1,948)
http://www.selleckchem.com/products/pf-3644022.html

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PAK

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>  <CAS> (1,949)
1783816-74-9

>  <URL> (1,949)
http://www.selleckchem.com/products/nvs-pak1-1.html

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>  <Cat> (1,950)
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>  <Name> (1,950)
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>  <Synonyms> (1,950)
N/A

>  <Target> (1,950)
MAP4K,Wnt/beta-catenin

>  <Form> (1,950)
Free base

>  <CAS> (1,950)
1792999-26-8

>  <URL> (1,950)
http://www.selleckchem.com/products/ncb-0846.html

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>  <Formula> (1,951)
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>  <MolWeight> (1,951)
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Edicotinib(JNJ-40346527)

>  <Target> (1,951)
CSF-1R

>  <Form> (1,951)
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>  <CAS> (1,951)
1142363-52-7

>  <URL> (1,951)
http://www.selleckchem.com/products/edicotinib.html

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IRAK

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1817626-54-2

>  <URL> (1,952)
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Sodium Channel

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2227425-05-8

>  <URL> (1,954)
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1572510-80-5

>  <URL> (1,955)
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>  <Mol_ID> (1,957)
6881

>  <Formula> (1,957)
C26H27ClN4O2

>  <MolWeight> (1,957)
462.97118

>  <Cat> (1,957)
S0053

>  <Name> (1,957)
CAY10593 (VU0155069)

>  <Synonyms> (1,957)
N/A

>  <Target> (1,957)
P2 Receptor,Phospholipase (e.g. PLA)

>  <Form> (1,957)
Free base

>  <CAS> (1,957)
1130067-06-9

>  <URL> (1,957)
http://www.selleckchem.com/products/cay10593-vu0155069.html

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csChFnd80/07142514352D

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>  <Mol_ID> (1,958)
6884

>  <Formula> (1,958)
C16H17N5O5

>  <MolWeight> (1,958)
359.33668

>  <Cat> (1,958)
S0078

>  <Name> (1,958)
1V209 (TLR7 agonist T7)

>  <Synonyms> (1,958)
T7

>  <Target> (1,958)
TLR

>  <Form> (1,958)
Free base

>  <CAS> (1,958)
1062444-54-5

>  <URL> (1,958)
http://www.selleckchem.com/products/1v209-tlr7-agonist-t7.html

$$$$

csChFnd80/07142514352D

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>  <Mol_ID> (1,959)
6885

>  <Formula> (1,959)
C27H33N5O4

>  <MolWeight> (1,959)
491.58202

>  <Cat> (1,959)
S0082

>  <Name> (1,959)
PH-002

>  <Synonyms> (1,959)
N/A

>  <Target> (1,959)
Others

>  <Form> (1,959)
Free base

>  <CAS> (1,959)
1311174-68-1

>  <URL> (1,959)
http://www.selleckchem.com/products/ph-002.html

$$$$

csChFnd80/07142514352D

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>  <Mol_ID> (1,960)
6887

>  <Formula> (1,960)
C16H23N7O2

>  <MolWeight> (1,960)
345.39952

>  <Cat> (1,960)
S0113

>  <Name> (1,960)
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>  <Synonyms> (1,960)
F 11440

>  <Target> (1,960)
5-HT Receptor

>  <Form> (1,960)
Free base

>  <CAS> (1,960)
179756-58-2

>  <URL> (1,960)
http://www.selleckchem.com/products/eptapirone.html

$$$$

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1313613-09-0

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 23 24  1  0  0  0  0
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  6 26  1  0  0  0  0
  3 27  1  1  0  0  0
  3 28  1  6  0  0  0
M  END
>  <Mol_ID> (1,966)
6895

>  <Formula> (1,966)
C22H28FNO3

>  <MolWeight> (1,966)
373.4610232

>  <Cat> (1,966)
S0313

>  <Name> (1,966)
Volinanserin

>  <Synonyms> (1,966)
Volinanserin Hydrochloride Salt, MDL100907, M 100907, MDL-100,907

>  <Target> (1,966)
5-HT Receptor

>  <Form> (1,966)
Free base

>  <CAS> (1,966)
139290-65-6

>  <URL> (1,966)
http://www.selleckchem.com/products/volinanserin.html

$$$$

csChFnd80/07142514352D

 31 33  0  0  0  0  0  0  0  0999 V2000
    3.6373   10.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
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  5 21  1  0  0  0  0
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  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 29  2  0  0  0  0
  9 31  1  0  0  0  0
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 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
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 14 21  2  0  0  0  0
 14 23  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 29  1  0  0  0  0
 23 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,967)
6900

>  <Formula> (1,967)
C21H18FNO7S

>  <MolWeight> (1,967)
447.4335232

>  <Cat> (1,967)
S0400

>  <Name> (1,967)
KAN0438757

>  <Synonyms> (1,967)
N/A

>  <Target> (1,967)
PFKFB

>  <Form> (1,967)
Free base

>  <CAS> (1,967)
1451255-59-6

>  <URL> (1,967)
http://www.selleckchem.com/products/kan0438757.html

$$$$

csChFnd80/07142514352D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    6.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5578    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9121    5.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    6.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488    8.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1128    2.4116    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
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  8 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  8  2  0  0  0  0
 12 14  1  0  0  0  0
 11 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
 18 19  2  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 18  1  0  0  0  0
 21 24  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,968)
6903

>  <Formula> (1,968)
C21H18ClFN4O4

>  <MolWeight> (1,968)
444.8434232

>  <Cat> (1,968)
S0437

>  <Name> (1,968)
SAR-20347

>  <Synonyms> (1,968)
N/A

>  <Target> (1,968)
IFN,Interleukins,JAK

>  <Form> (1,968)
Free base

>  <CAS> (1,968)
1450881-55-6

>  <URL> (1,968)
http://www.selleckchem.com/products/sar-20347.html

$$$$

csChFnd80/07142514352D

 21 22  0  0  0  0  0  0  0  0999 V2000
    8.1966    0.1390    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    4.4187    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  7 10  1  0  0  0  0
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  8  9  1  0  0  0  0
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 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,969)
6904

>  <Formula> (1,969)
C17H19Cl2NO

>  <MolWeight> (1,969)
324.24486

>  <Cat> (1,969)
S0476

>  <Name> (1,969)
SCH-23390 hydrochloride

>  <Synonyms> (1,969)
R-(+)-SCH-23390 hydrochloride, SCH-23390 HCl

>  <Target> (1,969)
5-HT Receptor,Dopamine Receptor,Potassium Channel

>  <Form> (1,969)
Hydrochloride

>  <CAS> (1,969)
125941-87-9

>  <URL> (1,969)
http://www.selleckchem.com/products/sch23390.html

$$$$

csChFnd80/07142514352D

 30 32  0  0  0  0  0  0  0  0999 V2000
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   13.3371    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Synonyms> (1,970)
N/A

>  <Target> (1,970)
Serine Protease

>  <Form> (1,970)
Free base

>  <CAS> (1,970)
2254001-81-3

>  <URL> (1,970)
http://www.selleckchem.com/products/zk824859.html

$$$$

csChFnd80/07142514352D

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6906

>  <Formula> (1,971)
C21H18N4O2

>  <MolWeight> (1,971)
358.39322

>  <Cat> (1,971)
S0491

>  <Name> (1,971)
Manogepix (E1210)

>  <Synonyms> (1,971)
MGX, APX001A

>  <Target> (1,971)
Fungal

>  <Form> (1,971)
Free base

>  <CAS> (1,971)
936339-60-5

>  <URL> (1,971)
http://www.selleckchem.com/products/e1210.html

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csChFnd80/07142514352D

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C23H27FN4O4

>  <MolWeight> (1,972)
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>  <Synonyms> (1,972)
SU 014813

>  <Target> (1,972)
c-Kit,PDGFR,VEGFR

>  <Form> (1,972)
Free base

>  <CAS> (1,972)
627908-92-3

>  <URL> (1,972)
http://www.selleckchem.com/products/su14813.html

$$$$

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>  <Mol_ID> (1,973)
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>  <Formula> (1,973)
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>  <MolWeight> (1,973)
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>  <Cat> (1,973)
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>  <Name> (1,973)
Spastazoline

>  <Synonyms> (1,973)
N/A

>  <Target> (1,973)
Others

>  <Form> (1,973)
Free base

>  <CAS> (1,973)
2351882-11-4

>  <URL> (1,973)
http://www.selleckchem.com/products/spastazoline.html

$$$$

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Brr2 Inhibitor 9

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DNA/RNA Synthesis

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Free base

>  <CAS> (1,974)
2104030-82-0

>  <URL> (1,974)
http://www.selleckchem.com/products/brr2-inhibitor-c9.html

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C17H14F2N4O2

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344.3154664

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S0842

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SP-13786

>  <Synonyms> (1,975)
UAMC-1110

>  <Target> (1,975)
PREP

>  <Form> (1,975)
Free base

>  <CAS> (1,975)
1448440-52-5

>  <URL> (1,975)
http://www.selleckchem.com/products/sp-13786.html

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csChFnd80/07142514352D

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>  <Formula> (1,976)
C21H18BrNO3

>  <MolWeight> (1,976)
412.27652

>  <Cat> (1,976)
S0851

>  <Name> (1,976)
G-1

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LNS 8801

>  <Target> (1,976)
Estrogen/progestogen Receptor,GPR

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Free base

>  <CAS> (1,976)
881639-98-1

>  <URL> (1,976)
http://www.selleckchem.com/products/g-1.html

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csChFnd80/07142514352D

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>  <Mol_ID> (1,977)
6920

>  <Formula> (1,977)
C17H10F3N5O3S

>  <MolWeight> (1,977)
421.3532096

>  <Cat> (1,977)
S0878

>  <Name> (1,977)
AT-001

>  <Synonyms> (1,977)
Aldose reductase-IN-1

>  <Target> (1,977)
Aldose Reductase

>  <Form> (1,977)
Free base

>  <CAS> (1,977)
1355612-71-3

>  <URL> (1,977)
http://www.selleckchem.com/products/at-001.html

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6921

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>  <MolWeight> (1,978)
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>  <Cat> (1,978)
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>  <Name> (1,978)
NVP-AEW541

>  <Synonyms> (1,978)
AEW541

>  <Target> (1,978)
IGF-1R

>  <Form> (1,978)
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>  <CAS> (1,978)
475489-16-8

>  <URL> (1,978)
http://www.selleckchem.com/products/NVP-AEW541.html

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 28 30  0  0  0  0  0  0  0  0999 V2000
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   11.0582    0.2911    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3 13  2  0  0  0  0
  4 25  1  0  0  0  0
  4 28  1  0  0  0  0
  5 23  2  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
  7 14  2  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  2  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 15  1  0  0  0  0
 12 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
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M  END
>  <Mol_ID> (1,979)
6922

>  <Formula> (1,979)
C19H20N4O3S2

>  <MolWeight> (1,979)
416.5171

>  <Cat> (1,979)
S1203

>  <Name> (1,979)
T16Ainh-A01

>  <Synonyms> (1,979)
N/A

>  <Target> (1,979)
Chloride Channel

>  <Form> (1,979)
Free base

>  <CAS> (1,979)
552309-42-9

>  <URL> (1,979)
http://www.selleckchem.com/products/t16ainh-a01.html

$$$$

csChFnd80/07142514352D

 14 14  0  0  0  0  0  0  0  0999 V2000
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  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
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  8 12  1  0  0  0  0
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M  END
>  <Mol_ID> (1,980)
6923

>  <Formula> (1,980)
C7H15Cl2N2O2P

>  <MolWeight> (1,980)
261.085961

>  <Cat> (1,980)
S1217

>  <Name> (1,980)
Cyclophosphamide

>  <Synonyms> (1,980)
NSC 26271,Endoxan, Cytoxan, Neosar, Procytox, Revimmune, Cytophosphane

>  <Target> (1,980)
DNA/RNA Synthesis

>  <Form> (1,980)
Free base

>  <CAS> (1,980)
50-18-0

>  <URL> (1,980)
http://www.selleckchem.com/products/Clafen.html

$$$$

csChFnd80/07142514352D

 29 30  0  0  0  0  0  0  0  0999 V2000
    6.0873    7.7700    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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  8 17  1  1  0  0  0
  7 13  1  1  0  0  0
 18 19  2  0  0  0  0
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 20 11  1  0  0  0  0
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 22 23  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 20  3  1  1  0  0  0
 12 27  2  0  0  0  0
  9 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,981)
6924

>  <Formula> (1,981)
C21H30N2O6

>  <MolWeight> (1,981)
406.4727

>  <Cat> (1,981)
S1522

>  <Name> (1,981)
Tosedostat (CHR2797)

>  <Target> (1,981)
Aminopeptidase

>  <Form> (1,981)
Free base

>  <CAS> (1,981)
238750-77-1

>  <URL> (1,981)
http://www.selleckchem.com/products/CHR-2797(Tosedostat).html

$$$$

csChFnd80/07142514352D

 33 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,982)
6925

>  <Formula> (1,982)
C22H20F5N3O3

>  <MolWeight> (1,982)
469.404516

>  <Cat> (1,982)
S1575

>  <Name> (1,982)
RO4929097

>  <Synonyms> (1,982)
RG-4733

>  <Target> (1,982)
Beta Amyloid,Notch,Secretase

>  <Form> (1,982)
Free base

>  <CAS> (1,982)
847925-91-1

>  <URL> (1,982)
http://www.selleckchem.com/products/RO4929097.html

$$$$

csChFnd80/07142514352D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,983)
6926

>  <Formula> (1,983)
C13H8ClN3O2

>  <MolWeight> (1,983)
273.67452

>  <Cat> (1,983)
S1989

>  <Name> (1,983)
GABAA receptor agent 1

>  <Synonyms> (1,983)
N/A

>  <Target> (1,983)
GABA Receptor

>  <Form> (1,983)
Free base

>  <CAS> (1,983)
1571-87-5

>  <URL> (1,983)
http://www.selleckchem.com/products/gabaa-receptor-agent-1.html

$$$$

csChFnd80/07142514352D

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>  <Mol_ID> (1,984)
6928

>  <Formula> (1,984)
C26H22FN7O

>  <MolWeight> (1,984)
467.4975832

>  <Cat> (1,984)
S2211

>  <Name> (1,984)
AG-13958

>  <Synonyms> (1,984)
AG-013958

>  <Target> (1,984)
VEGFR

>  <Form> (1,984)
Free base

>  <CAS> (1,984)
319460-94-1

>  <URL> (1,984)
http://www.selleckchem.com/products/ag-13958.html

$$$$

csChFnd80/07142514352D

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>  <Mol_ID> (1,985)
6930

>  <Formula> (1,985)
C22H22O8

>  <MolWeight> (1,985)
414.40528

>  <Cat> (1,985)
S2345

>  <Name> (1,985)
Podophyllotoxin (Podofilox)

>  <Synonyms> (1,985)
Condylox,Podofilox

>  <Target> (1,985)
5-alpha Reductase

>  <Form> (1,985)
Free base

>  <CAS> (1,985)
518-28-5

>  <URL> (1,985)
http://www.selleckchem.com/products/Podophyllotoxin(Podofilox).html

$$$$

csChFnd80/07142514352D

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>  <Mol_ID> (1,986)
6931

>  <Formula> (1,986)
C20H17N3O4

>  <MolWeight> (1,986)
363.36668

>  <Cat> (1,986)
S2653

>  <Name> (1,986)
9-amino-CPT (9-Aminocamptothecin)

>  <Synonyms> (1,986)
9-AC, Aminocamptothecin, 9-amino-20(S)-camptothecin

>  <Target> (1,986)
Topoisomerase

>  <Form> (1,986)
Free base

>  <CAS> (1,986)
91421-43-1

>  <URL> (1,986)
http://www.selleckchem.com/products/9-amino-cpt.html

$$$$

csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,987)
6933

>  <Formula> (1,987)
C23H24O8

>  <MolWeight> (1,987)
428.43186

>  <Cat> (1,987)
S2758

>  <Name> (1,987)
Wortmannin (KY 12420)

>  <Synonyms> (1,987)
SL-2052, BRN 0067676, NSC 627609

>  <Target> (1,987)
ATM/ATR,Autophagy,Autophagy,DNA-PK,PI3K,PLK

>  <Form> (1,987)
Free base

>  <CAS> (1,987)
19545-26-7

>  <URL> (1,987)
http://www.selleckchem.com/products/wortmannin.html

$$$$

csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,988)
6935

>  <Formula> (1,988)
C23H28ClNO4

>  <MolWeight> (1,988)
417.92572

>  <Cat> (1,988)
S2846

>  <Name> (1,988)
ML359

>  <Synonyms> (1,988)
N/A

>  <Target> (1,988)
PDI

>  <Form> (1,988)
Free base

>  <CAS> (1,988)
1069858-99-6

>  <URL> (1,988)
http://www.selleckchem.com/products/ml359.html

$$$$

csChFnd80/07142514352D

 26 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,989)
6936

>  <Formula> (1,989)
C17H13F3N4O2

>  <MolWeight> (1,989)
362.3059296

>  <Cat> (1,989)
S2979

>  <Name> (1,989)
CU-T12-9

>  <Synonyms> (1,989)
N/A

>  <Target> (1,989)
Interleukins,NF-¦ÊB,NOS,TLR,TNF-alpha

>  <Form> (1,989)
Free base

>  <CAS> (1,989)
1821387-73-8

>  <URL> (1,989)
http://www.selleckchem.com/products/cu-t12-9.html

$$$$

csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,990)
6938

>  <Formula> (1,990)
C13H9BrN4O3

>  <MolWeight> (1,990)
349.13956

>  <Cat> (1,990)
S3191

>  <Name> (1,990)
Azumolene

>  <Synonyms> (1,990)
EU4093 free base

>  <Target> (1,990)
Calcium Channel

>  <Form> (1,990)
Free base

>  <CAS> (1,990)
64748-79-4

>  <URL> (1,990)
http://www.selleckchem.com/products/azumolene.html

$$$$

csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,991)
6939

>  <Formula> (1,991)
C17H14FN3O2

>  <MolWeight> (1,991)
311.3103632

>  <Cat> (1,991)
S3376

>  <Name> (1,991)
RBPJ Inhibitor-1 (RIN1)

>  <Synonyms> (1,991)
N/A

>  <Target> (1,991)
Notch

>  <Form> (1,991)
Free base

>  <CAS> (1,991)
2682114-39-0

>  <URL> (1,991)
http://www.selleckchem.com/products/rin1.html

$$$$

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 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,992)
6941

>  <Formula> (1,992)
C20H24Cl2N2

>  <MolWeight> (1,992)
363.32396

>  <Cat> (1,992)
S3400

>  <Name> (1,992)
NEDD8 inhibitor M22

>  <Synonyms> (1,992)
NAE-IN-M22

>  <Target> (1,992)
E1 Activating

>  <Form> (1,992)
Free base

>  <CAS> (1,992)
864420-54-2

>  <URL> (1,992)
http://www.selleckchem.com/products/nedd8-inhibitor-m22.html

$$$$

csChFnd80/07142514352D

 28 30  0  0  0  0  0  0  0  0999 V2000
    8.8745    6.4197    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4366    7.7516    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9491    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5334    8.8850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4232    1.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1449    6.4205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0050    4.1971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2244   11.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2149    3.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 21  1  0  0  0  0
  2 18  1  0  0  0  0
  3 25  1  0  0  0  0
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  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  9  1  0  0  0  0
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  6 13  1  0  0  0  0
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  8 21  2  0  0  0  0
  8 26  1  0  0  0  0
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 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  2  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,993)
6942

>  <Formula> (1,993)
C20H21F2N3O2S

>  <MolWeight> (1,993)
405.4614464

>  <Cat> (1,993)
S3412

>  <Name> (1,993)
CYM50308

>  <Synonyms> (1,993)
ML248

>  <Target> (1,993)
S1P Receptor

>  <Form> (1,993)
Free base

>  <CAS> (1,993)
1345858-76-5

>  <URL> (1,993)
http://www.selleckchem.com/products/ml248.html

$$$$

csChFnd80/07142514352D

 33 35  0  0  0  0  0  0  0  0999 V2000
   10.6581    4.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3070    0.1419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5397    0.0497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0581    0.2226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6904    0.8798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8663    6.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0745    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3263    2.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8063    2.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  2  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  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
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 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 25  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  0  0  0  0
  7 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,994)
6946

>  <Formula> (1,994)
C25H36Cl2N4O2

>  <MolWeight> (1,994)
495.48494

>  <Cat> (1,994)
S3520

>  <Name> (1,994)
AZ10606120 dihydrochloride

>  <Synonyms> (1,994)
AZ10606120 2HCl

>  <Target> (1,994)
P2 Receptor

>  <Form> (1,994)
Dihydrochloride

>  <CAS> (1,994)
607378-18-7

>  <URL> (1,994)
http://www.selleckchem.com/products/az10606120-dihydrochloride.html

$$$$

csChFnd80/07142514352D

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.0546    4.1615    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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  2  8  1  0  0  0  0
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  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  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  2  0  0  0  0
M  END
>  <Mol_ID> (1,995)
6947

>  <Formula> (1,995)
C16H19N5O

>  <MolWeight> (1,995)
297.35496

>  <Cat> (1,995)
S3522

>  <Name> (1,995)
2OH-BNPP1

>  <Synonyms> (1,995)
N/A

>  <Target> (1,995)
Serine/threonin kinase

>  <Form> (1,995)
Free base

>  <CAS> (1,995)
833481-73-5

>  <URL> (1,995)
http://www.selleckchem.com/products/2oh-bnpp1.html

$$$$

csChFnd80/07142514352D

 33 36  0  0  0  0  0  0  0  0999 V2000
    7.2727    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1225    0.7000    0.0000 N   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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 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,996)
6948

>  <Formula> (1,996)
C23H27FN6O3

>  <MolWeight> (1,996)
454.4972832

>  <Cat> (1,996)
S3523

>  <Name> (1,996)
AZD7507

>  <Target> (1,996)
CSF-1R

>  <Form> (1,996)
Free base

>  <CAS> (1,996)
1041852-85-0

>  <URL> (1,996)
http://www.selleckchem.com/products/azd7507.html

$$$$

csChFnd80/07142514352D

 29 32  0  0  0  0  0  0  0  0999 V2000
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  7 24  2  0  0  0  0
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M  END
>  <Mol_ID> (1,997)
6949

>  <Formula> (1,997)
C24H24N4O

>  <MolWeight> (1,997)
384.47356

>  <Cat> (1,997)
S3576

>  <Name> (1,997)
TVB-3166

>  <Synonyms> (1,997)
N/A

>  <Target> (1,997)
Apoptosis related,Fatty Acid Synthase

>  <Form> (1,997)
Free base

>  <CAS> (1,997)
1533438-83-3

>  <URL> (1,997)
http://www.selleckchem.com/products/tvb-3166.html

$$$$

csChFnd80/07142514352D

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M  END
>  <Mol_ID> (1,998)
6950

>  <Formula> (1,998)
C20H20N4O3

>  <MolWeight> (1,998)
364.3978

>  <Cat> (1,998)
S3585

>  <Name> (1,998)
Z433927330

>  <Synonyms> (1,998)
N/A

>  <Target> (1,998)
Aquaporin

>  <Form> (1,998)
Free base

>  <CAS> (1,998)
1005883-72-6

>  <URL> (1,998)
http://www.selleckchem.com/products/z433927330.html

$$$$

csChFnd80/07142514352D

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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
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  7  8  1  0  0  0  0
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 14  9  1  0  0  0  0
  8 15  2  0  0  0  0
 12 16  1  0  0  0  0
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M  END
>  <Mol_ID> (1,999)
6951

>  <Formula> (1,999)
C19H20N4O

>  <MolWeight> (1,999)
320.3883

>  <Cat> (1,999)
S4455

>  <Name> (1,999)
iGOT1-01

>  <Synonyms> (1,999)
N/A

>  <Target> (1,999)
GOT

>  <Form> (1,999)
Free base

>  <CAS> (1,999)
882256-55-5

>  <URL> (1,999)
http://www.selleckchem.com/products/igot1-01.html

$$$$

csChFnd80/07142514352D

 22 24  0  0  0  0  0  0  0  0999 V2000
   10.5994    3.9702    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4692    6.6317    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0  0  0  0
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  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
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M  END
>  <Mol_ID> (2,000)
6952

>  <Formula> (2,000)
C16H13F2N3O

>  <MolWeight> (2,000)
301.2907264

>  <Cat> (2,000)
S4465

>  <Name> (2,000)
VPC-80051

>  <Synonyms> (2,000)
N/A

>  <Target> (2,000)
Others

>  <Form> (2,000)
Free base

>  <CAS> (2,000)
877969-69-2

>  <URL> (2,000)
http://www.selleckchem.com/products/vpc-80051.html

$$$$

csChFnd80/07142514352D

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  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
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 13 15  1  0  0  0  0
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M  END
>  <Mol_ID> (2,001)
6954

>  <Formula> (2,001)
C17H14N2O2S

>  <MolWeight> (2,001)
310.37026

>  <Cat> (2,001)
S4476

>  <Name> (2,001)
PCNA-I1

>  <Synonyms> (2,001)
N/A

>  <Target> (2,001)
Apoptosis related,Autophagy,DNA/RNA Synthesis

>  <Form> (2,001)
Free base

>  <CAS> (2,001)
444930-42-1

>  <URL> (2,001)
http://www.selleckchem.com/products/pcna-i1.html

$$$$

csChFnd80/07142514352D

 16 14  0  0  0  0  0  0  0  0999 V2000
    6.0676    1.4190    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  4 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
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 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (2,002)
6955

>  <Formula> (2,002)
C6H4NNa2O6P

>  <MolWeight> (2,002)
263.052361

>  <Cat> (2,002)
S4614

>  <Name> (2,002)
PNPP

>  <Synonyms> (2,002)
p-nitrophenyl phosphonate

>  <Target> (2,002)
Dyes

>  <Form> (2,002)
Free base

>  <CAS> (2,002)
4264-83-9

>  <URL> (2,002)
http://www.selleckchem.com/products/pnpp.html

$$$$

csChFnd80/07142514352D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.8001    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3001    9.6996    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
  2  4  2  0  0  0  0
  3 21  1  0  0  0  0
  5 17  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
  6 18  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
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 15 16  2  0  0  0  0
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 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,003)
6957

>  <Formula> (2,003)
C15H10F6N2O3

>  <MolWeight> (2,003)
380.2419192

>  <Cat> (2,003)
S5773

>  <Name> (2,003)
NS1643

>  <Synonyms> (2,003)
N/A

>  <Target> (2,003)
Potassium Channel

>  <Form> (2,003)
Free base

>  <CAS> (2,003)
448895-37-2

>  <URL> (2,003)
http://www.selleckchem.com/products/ns1643.html

$$$$

csChFnd80/07142514352D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.1544    1.2124    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  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
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,004)
6958

>  <Formula> (2,004)
C9H8N2

>  <MolWeight> (2,004)
144.17322

>  <Cat> (2,004)
S5877

>  <Name> (2,004)
2-Phenylimidazole

>  <Synonyms> (2,004)
PhI, 2-Phenyl-1H-imidazole

>  <Target> (2,004)
Others

>  <Form> (2,004)
Free base

>  <CAS> (2,004)
670-96-2

>  <URL> (2,004)
http://www.selleckchem.com/products/2-phenylimidazole.html

$$$$

csChFnd80/07142514352D

 27 30  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.9486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 12  2  0  0  0  0
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  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  2  0  0  0  0
  6 11  1  0  0  0  0
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  8  9  1  0  0  0  0
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  8 16  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 17  2  0  0  0  0
 11 21  2  0  0  0  0
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 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
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 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,005)
6960

>  <Formula> (2,005)
C23H18N2O2

>  <MolWeight> (2,005)
354.40122

>  <Cat> (2,005)
S6036

>  <Name> (2,005)
ER-000444793

>  <Synonyms> (2,005)
N/A

>  <Target> (2,005)
Mitochondrial Metabolism

>  <Form> (2,005)
Free base

>  <CAS> (2,005)
792957-74-5

>  <URL> (2,005)
http://www.selleckchem.com/products/er-000444793.html

$$$$

csChFnd80/07142514352D

 24 27  0  0  0  0  0  0  0  0999 V2000
    9.2242    4.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3242    3.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6241    2.4098    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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  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  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
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  8 23  1  0  0  0  0
  7 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,006)
6962

>  <Formula> (2,006)
C19H22N4S

>  <MolWeight> (2,006)
338.46978

>  <Cat> (2,006)
S6248

>  <Name> (2,006)
Fasnall

>  <Synonyms> (2,006)
N/A

>  <Target> (2,006)
Fatty Acid Synthase

>  <Form> (2,006)
Free base

>  <CAS> (2,006)
929978-58-5

>  <URL> (2,006)
http://www.selleckchem.com/products/fasnall.html

$$$$

csChFnd80/07142514352D

 24 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,007)
6964

>  <Formula> (2,007)
C17H15Cl3N4

>  <MolWeight> (2,007)
381.6868

>  <Cat> (2,007)
S6594

>  <Name> (2,007)
Liarozole dihydrochloride

>  <Target> (2,007)
P450 (e.g. CYP17)

>  <Form> (2,007)
Dihydrochloride

>  <CAS> (2,007)
1883548-96-6

>  <URL> (2,007)
http://www.selleckchem.com/products/liarozole-dihydrochloride.html

$$$$

csChFnd80/07142514352D

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 22 36  2  0  0  0  0
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M  END
>  <Mol_ID> (2,008)
6965

>  <Formula> (2,008)
C26H22FN7O3

>  <MolWeight> (2,008)
499.4963832

>  <Cat> (2,008)
S6621

>  <Name> (2,008)
CCG215022

>  <Synonyms> (2,008)
N/A

>  <Target> (2,008)
GRK

>  <Form> (2,008)
Free base

>  <CAS> (2,008)
1813527-81-9

>  <URL> (2,008)
http://www.selleckchem.com/products/ccg215022.html

$$$$

csChFnd80/07142514352D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,009)
6966

>  <Formula> (2,009)
C18H22F3N3O4S

>  <MolWeight> (2,009)
433.4451896

>  <Cat> (2,009)
S6639

>  <Name> (2,009)
BAY-545

>  <Synonyms> (2,009)
N/A

>  <Target> (2,009)
Adenosine Receptor

>  <Form> (2,009)
Free base

>  <CAS> (2,009)
1699717-32-2

>  <URL> (2,009)
http://www.selleckchem.com/products/bay-545.html

$$$$

csChFnd80/07142514352D

 30 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,010)
6970

>  <Formula> (2,010)
C23H27N5O2

>  <MolWeight> (2,010)
405.49278

>  <Cat> (2,010)
S6672

>  <Name> (2,010)
PF-05175157

>  <Synonyms> (2,010)
N/A

>  <Target> (2,010)
Acetyl-CoA carboxylase

>  <Form> (2,010)
Free base

>  <CAS> (2,010)
1301214-47-0

>  <URL> (2,010)
http://www.selleckchem.com/products/pf-05175157.html

$$$$

csChFnd80/07142514352D

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  2  9  2  0  0  0  0
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  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
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  7  9  1  0  0  0  0
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M  END
>  <Mol_ID> (2,011)
6971

>  <Formula> (2,011)
C25H23ClN2O3S2

>  <MolWeight> (2,011)
499.04472

>  <Cat> (2,011)
S6675

>  <Name> (2,011)
(R)-GNE-140

>  <Synonyms> (2,011)
N/A

>  <Target> (2,011)
Dehydrogenase,LDH

>  <Form> (2,011)
Free base

>  <CAS> (2,011)
2003234-63-5

>  <URL> (2,011)
http://www.selleckchem.com/products/r-gne-140.html

$$$$

csChFnd80/07142514352D

 34 38  0  0  0  0  0  0  0  0999 V2000
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    4.2000    1.2124    0.0000 C   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
    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
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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
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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  8  1  0  0  0  0
 11 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  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  1  0  0  0  0
 22 18  2  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  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 24  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
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 30 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,012)
6972

>  <Formula> (2,012)
C26H31N7O

>  <MolWeight> (2,012)
457.57064

>  <Cat> (2,012)
S6679

>  <Name> (2,012)
C25-140

>  <Synonyms> (2,012)
N/A

>  <Target> (2,012)
NF-¦ÊB,Others

>  <Form> (2,012)
Free base

>  <CAS> (2,012)
1358099-18-9

>  <URL> (2,012)
http://www.selleckchem.com/products/c25-140.html

$$$$

csChFnd80/07142514352D

 24 26  0  0  0  0  0  0  0  0999 V2000
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 10 12  2  0  0  0  0
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 13 14  1  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> (2,013)
6974

>  <Formula> (2,013)
C20H23ClFNO

>  <MolWeight> (2,013)
347.8541232

>  <Cat> (2,013)
S6731

>  <Name> (2,013)
Eliprodil (SL-820715)

>  <Synonyms> (2,013)
N/A

>  <Target> (2,013)
NMDAR

>  <Form> (2,013)
Free base

>  <CAS> (2,013)
119431-25-3

>  <URL> (2,013)
http://www.selleckchem.com/products/eliprodil.html

$$$$

csChFnd80/07142514352D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,014)
6975

>  <Formula> (2,014)
C18H16F4N2O4S

>  <MolWeight> (2,014)
432.3892528

>  <Cat> (2,014)
S6757

>  <Name> (2,014)
NVR 3-778

>  <Synonyms> (2,014)
N/A

>  <Target> (2,014)
Others

>  <Form> (2,014)
Free base

>  <CAS> (2,014)
1445790-55-5

>  <URL> (2,014)
http://www.selleckchem.com/products/nvr-3-778.html

$$$$

csChFnd80/07142514352D

 23 26  0  0  0  0  0  0  0  0999 V2000
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 12  6  1  0  0  0  0
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 17  8  2  0  0  0  0
 14  9  2  0  0  0  0
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 15 19  1  0  0  0  0
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M  END
>  <Mol_ID> (2,015)
6978

>  <Formula> (2,015)
C18H16FN3O

>  <MolWeight> (2,015)
309.3375432

>  <Cat> (2,015)
S6789

>  <Name> (2,015)
JAK Inhibitor I (Pyridone 6)

>  <Synonyms> (2,015)
CMP 6, Compound 6

>  <Target> (2,015)
JAK

>  <Form> (2,015)
Free base

>  <CAS> (2,015)
457081-03-7

>  <URL> (2,015)
http://www.selleckchem.com/products/jak-inhibitor-i.html

$$$$

csChFnd80/07142514352D

 20 22  0  0  0  0  0  0  0  0999 V2000
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1429882-07-4

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M  END
>  <Mol_ID> (2,020)
6985

>  <Formula> (2,020)
C15H11NS

>  <MolWeight> (2,020)
237.31954

>  <Cat> (2,020)
S6956

>  <Name> (2,020)
PD146176

>  <Synonyms> (2,020)
NSC168807

>  <Target> (2,020)
Lipoxygenase

>  <Form> (2,020)
Free base

>  <CAS> (2,020)
4079-26-9

>  <URL> (2,020)
http://www.selleckchem.com/products/pd146176.html

$$$$

csChFnd80/07142514352D

 10 11  0  0  0  0  0  0  0  0999 V2000
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  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,021)
6987

>  <Formula> (2,021)
C6H10O4

>  <MolWeight> (2,021)
146.1412

>  <Cat> (2,021)
S6984

>  <Name> (2,021)
Dianhydrogalactitol (VAL-083)

>  <Synonyms> (2,021)
Dianhydrodulcitol, Dulcitol Diepoxide

>  <Target> (2,021)
DNA alkylator

>  <Form> (2,021)
Free base

>  <CAS> (2,021)
23261-20-3

>  <URL> (2,021)
http://www.selleckchem.com/products/dianhydrogalactitol-val-083.html

$$$$

csChFnd80/07142514352D

 31 35  0  0  0  0  0  0  0  0999 V2000
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 21  2  1  6  0  0  0
  3  4  1  0  0  0  0
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  4  6  2  0  0  0  0
  4  7  2  0  0  0  0
 22  8  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 18  9  1  1  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
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 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
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 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (2,022)
6992

>  <Formula> (2,022)
C21H25N5O4S

>  <MolWeight> (2,022)
443.5193

>  <Cat> (2,022)
S7109

>  <Name> (2,022)
Pevonedistat (MLN4924)

>  <Target> (2,022)
E1 Activating

>  <Form> (2,022)
Free base

>  <CAS> (2,022)
905579-51-3

>  <URL> (2,022)
http://www.selleckchem.com/products/mln-4924.html

$$$$

csChFnd80/07142514352D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.6082    7.6927    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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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  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
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (2,023)
6993

>  <Formula> (2,023)
C15H17ClFNO4S

>  <MolWeight> (2,023)
361.8161832

>  <Cat> (2,023)
S7455

>  <Name> (2,023)
Resatorvid (TAK-242)

>  <Synonyms> (2,023)
CLI-095

>  <Target> (2,023)
Autophagy,Interleukins,MyD88,TLR,TNF-alpha,TRIF

>  <Form> (2,023)
Free base

>  <CAS> (2,023)
243984-11-4

>  <URL> (2,023)
http://www.selleckchem.com/products/resatorvid.html

$$$$

csChFnd80/07142514352D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,024)
6994

>  <Formula> (2,024)
C21H18ClFN6O2

>  <MolWeight> (2,024)
440.8580232

>  <Cat> (2,024)
S7554

>  <Name> (2,024)
Ravoxertinib (GDC-0994)

>  <Synonyms> (2,024)
N/A

>  <Target> (2,024)
ERK

>  <Form> (2,024)
Free base

>  <CAS> (2,024)
1453848-26-4

>  <URL> (2,024)
http://www.selleckchem.com/products/gdc-0994.html

$$$$

csChFnd80/07142514352D

 34 37  0  0  0  0  0  0  0  0999 V2000
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2097262-58-1

>  <URL> (2,025)
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E2609

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BACE

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Free base

>  <CAS> (2,026)
1388651-30-6

>  <URL> (2,026)
http://www.selleckchem.com/products/elenbecestat.html

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C20H21FN6O

>  <MolWeight> (2,027)
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S8636

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BAY 2731954

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Trk receptor

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Free base

>  <CAS> (2,027)
2097002-61-2

>  <URL> (2,027)
http://www.selleckchem.com/products/loxo-195.html

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Ras

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Free base

>  <CAS> (2,028)
1698055-85-4

>  <URL> (2,028)
http://www.selleckchem.com/products/ars-1620.html

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M  END
>  <Mol_ID> (2,029)
7001

>  <Formula> (2,029)
C24H24F2N8O2

>  <MolWeight> (2,029)
494.4965664

>  <Cat> (2,029)
S8708

>  <Name> (2,029)
AZD0364 (ATG-017)

>  <Synonyms> (2,029)
N/A

>  <Target> (2,029)
ERK

>  <Form> (2,029)
Free base

>  <CAS> (2,029)
2097416-76-5

>  <URL> (2,029)
http://www.selleckchem.com/products/azd0364.html

$$$$

csChFnd80/07142514352D

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M  END
>  <Mol_ID> (2,030)
7003

>  <Formula> (2,030)
C21H26Cl2N4O2

>  <MolWeight> (2,030)
437.36274

>  <Cat> (2,030)
S8718

>  <Name> (2,030)
RMC-4550

>  <Synonyms> (2,030)
N/A

>  <Target> (2,030)
phosphatase

>  <Form> (2,030)
Free base

>  <CAS> (2,030)
2172651-73-7

>  <URL> (2,030)
http://www.selleckchem.com/products/rmc-4550.html

$$$$

csChFnd80/07142514352D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,031)
7004

>  <Formula> (2,031)
C15H11ClFN5

>  <MolWeight> (2,031)
315.7327432

>  <Cat> (2,031)
S8720

>  <Name> (2,031)
Imaradenant (AZD4635)

>  <Synonyms> (2,031)
HTL1071

>  <Target> (2,031)
Adenosine Receptor

>  <Form> (2,031)
Free base

>  <CAS> (2,031)
1321514-06-0

>  <URL> (2,031)
http://www.selleckchem.com/products/adz-4635.html

$$$$

csChFnd80/07142514352D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,032)
7005

>  <Formula> (2,032)
C22H31ClN6O

>  <MolWeight> (2,032)
430.97414

>  <Cat> (2,032)
S8722

>  <Name> (2,032)
Samuraciclib hydrochloride (ICEC0942 hydrochloride)

>  <Synonyms> (2,032)
CT7001 hydrochloride

>  <Target> (2,032)
Apoptosis related,CDK

>  <Form> (2,032)
Hydrochloride

>  <CAS> (2,032)
1805789-54-1

>  <URL> (2,032)
http://www.selleckchem.com/products/icec0942-hydrochloride.html

$$$$

csChFnd80/07142514352D

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956590-23-1

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1382799-40-7

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1832578-30-9

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>  <Mol_ID> (2,038)
7026

>  <Formula> (2,038)
C26H34ClN3O4

>  <MolWeight> (2,038)
488.01886

>  <Cat> (2,038)
S8926

>  <Name> (2,038)
Valemetostat (DS-3201)

>  <Synonyms> (2,038)
DS-3201b

>  <Target> (2,038)
EZH1/2

>  <Form> (2,038)
Free base

>  <CAS> (2,038)
1809336-39-7

>  <URL> (2,038)
http://www.selleckchem.com/products/valemetostat-ds-3201.html

$$$$

csChFnd80/07142514352D

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>  <Mol_ID> (2,039)
7032

>  <Formula> (2,039)
C24H28F4N6

>  <MolWeight> (2,039)
476.5129328

>  <Cat> (2,039)
S8958

>  <Name> (2,039)
Camizestrant (AZD9833)

>  <Synonyms> (2,039)
N/A

>  <Target> (2,039)
Estrogen/progestogen Receptor

>  <Form> (2,039)
Free base

>  <CAS> (2,039)
2222844-89-3

>  <URL> (2,039)
http://www.selleckchem.com/products/azd9833.html

$$$$

csChFnd80/07142514352D

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>  <Mol_ID> (2,040)
7034

>  <Formula> (2,040)
C22H27N3O3S

>  <MolWeight> (2,040)
413.53308

>  <Cat> (2,040)
S8960

>  <Name> (2,040)
CD38 inhibitor 1 (compound 78c)

>  <Synonyms> (2,040)
CD38-IN-78c, MDK-7553

>  <Target> (2,040)
CD markers

>  <Form> (2,040)
Free base

>  <CAS> (2,040)
1700637-55-3

>  <URL> (2,040)
http://www.selleckchem.com/products/cd38-inhibitor-1.html

$$$$

csChFnd80/07142514352D

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>  <Mol_ID> (2,041)
7038

>  <Formula> (2,041)
C18H24ClN7OS

>  <MolWeight> (2,041)
421.94746

>  <Cat> (2,041)
S8987

>  <Name> (2,041)
TNO155

>  <Synonyms> (2,041)
N/A

>  <Target> (2,041)
phosphatase

>  <Form> (2,041)
Free base

>  <CAS> (2,041)
1801765-04-7

>  <URL> (2,041)
http://www.selleckchem.com/products/tno155.html

$$$$

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CXCR

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211096-49-0

>  <URL> (2,042)
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Adenosine Receptor

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>  <CAS> (2,043)
2239273-34-6

>  <URL> (2,043)
http://www.selleckchem.com/products/ab928.html

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S9638

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BRD0705

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N/A

>  <Target> (2,044)
GSK-3

>  <Form> (2,044)
Free base

>  <CAS> (2,044)
2056261-41-5

>  <URL> (2,044)
http://www.selleckchem.com/products/brd0705.html

$$$$

csChFnd80/07142514352D

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>  <CAS> (2,045)
1550371-22-6

>  <URL> (2,045)
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CDK

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>  <CAS> (2,046)
1627696-53-0

>  <URL> (2,046)
http://www.selleckchem.com/products/ly3143921-hydrate.html

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 21 25  1  0  0  0  0
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 10 13  1  0  0  0  0
  3  7  1  1  0  0  0
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M  END
>  <Mol_ID> (2,047)
7050

>  <Formula> (2,047)
C20H17N9

>  <MolWeight> (2,047)
383.40928

>  <Cat> (2,047)
S9676

>  <Name> (2,047)
Ropsacitinib (PF-06826647)

>  <Synonyms> (2,047)
Tyk2-IN-8, compound 10

>  <Target> (2,047)
JAK

>  <Form> (2,047)
Free base

>  <CAS> (2,047)
2127109-84-4

>  <URL> (2,047)
http://www.selleckchem.com/products/pf-06826647.html

$$$$

csChFnd80/07142514352D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,048)
7052

>  <Formula> (2,048)
C21H22N4O3

>  <MolWeight> (2,048)
378.42438

>  <Cat> (2,048)
S9702

>  <Name> (2,048)
Finerenone

>  <Synonyms> (2,048)
FIN, BAY 94-8862

>  <Target> (2,048)
Mineralocorticoid Receptor

>  <Form> (2,048)
Free base

>  <CAS> (2,048)
1050477-31-0

>  <URL> (2,048)
http://www.selleckchem.com/products/finerenone.html

$$$$

csChFnd80/07142514352D

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M  END
>  <Mol_ID> (2,049)
7056

>  <Formula> (2,049)
C22H21F4N5O3

>  <MolWeight> (2,049)
479.4274528

>  <Cat> (2,049)
S9825

>  <Name> (2,049)
Pirtobrutinib (LOXO-305)

>  <Synonyms> (2,049)
LY 3527727, RXC-005

>  <Target> (2,049)
BTK

>  <Form> (2,049)
Free base

>  <CAS> (2,049)
2101700-15-4

>  <URL> (2,049)
http://www.selleckchem.com/products/pirtobrutinib-loxo-305.html

$$$$

csChFnd80/07142514352D

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>  <Mol_ID> (2,050)
7057

>  <Formula> (2,050)
C14H11NO3

>  <MolWeight> (2,050)
241.24204

>  <Cat> (2,050)
S9829

>  <Name> (2,050)
BVT-948

>  <Synonyms> (2,050)
N/A

>  <Target> (2,050)
phosphatase

>  <Form> (2,050)
Free base

>  <CAS> (2,050)
39674-97-0

>  <URL> (2,050)
http://www.selleckchem.com/products/alc-0315-offline.html

$$$$

csChFnd80/07142514352D

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>  <Mol_ID> (2,051)
7059

>  <Formula> (2,051)
C23H32F3N5O4

>  <MolWeight> (2,051)
499.5264896

>  <Cat> (2,051)
S9866

>  <Name> (2,051)
Nirmatrelvir (PF-07321332)

>  <Synonyms> (2,051)
N/A

>  <Target> (2,051)
COVID-19,SARS-CoV

>  <Form> (2,051)
Free base

>  <CAS> (2,051)
2628280-40-8

>  <URL> (2,051)
http://www.selleckchem.com/products/pf-07321332.html

$$$$

csChFnd80/07142514352D

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 16  4  1  6  0  0  0
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M  END
>  <Mol_ID> (2,052)
7060

>  <Formula> (2,052)
C15H18N4O2

>  <MolWeight> (2,052)
286.32902

>  <Cat> (2,052)
S9867

>  <Name> (2,052)
LY-3475070

>  <Synonyms> (2,052)
N/A

>  <Target> (2,052)
CD markers

>  <Form> (2,052)
Free base

>  <CAS> (2,052)
2375815-63-5

>  <URL> (2,052)
http://www.selleckchem.com/products/ly-3475070.html

$$$$

csChFnd80/07142514352D

 23 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,053)
7063

>  <Formula> (2,053)
C16H27Cl2N5

>  <MolWeight> (2,053)
360.32508

>  <Cat> (2,053)
S9901

>  <Name> (2,053)
KB-0742 Dihydrochloride

>  <Synonyms> (2,053)
N/A

>  <Target> (2,053)
CDK

>  <Form> (2,053)
Dihydrochloride

>  <CAS> (2,053)
2416874-75-2

>  <URL> (2,053)
http://www.selleckchem.com/products/kb-0742-dihydrochloride.html

$$$$

csChFnd80/07142514352D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,054)
7066

>  <Formula> (2,054)
C15H11Cl2NOS

>  <MolWeight> (2,054)
324.22494

>  <Cat> (2,054)
E0002

>  <Name> (2,054)
CGP-37157

>  <Synonyms> (2,054)
N/A

>  <Target> (2,054)
NCX

>  <Form> (2,054)
Free base

>  <CAS> (2,054)
75450-34-9

>  <URL> (2,054)
http://www.selleckchem.com/products/cgp-37157.html

$$$$

csChFnd80/07142514352D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,055)
7068

>  <Formula> (2,055)
C16H23N5

>  <MolWeight> (2,055)
285.38732

>  <Cat> (2,055)
E0034

>  <Name> (2,055)
CyPPA

>  <Synonyms> (2,055)
N/A

>  <Target> (2,055)
Potassium Channel

>  <Form> (2,055)
Free base

>  <CAS> (2,055)
73029-73-9

>  <URL> (2,055)
http://www.selleckchem.com/products/cyppa.html

$$$$

csChFnd80/07142514352D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,056)
7069

>  <Formula> (2,056)
C26H25N5O3

>  <MolWeight> (2,056)
455.5084

>  <Cat> (2,056)
E0041

>  <Name> (2,056)
Tolebrutinib (SAR442168)

>  <Synonyms> (2,056)
PRN2246

>  <Target> (2,056)
BTK

>  <Form> (2,056)
Free base

>  <CAS> (2,056)
1971920-73-6

>  <URL> (2,056)
http://www.selleckchem.com/products/tolebrutinib-sar442168.html

$$$$

csChFnd80/07142514352D

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>  <Mol_ID> (2,057)
7070

>  <Formula> (2,057)
C25H28N2O5S

>  <MolWeight> (2,057)
468.56522

>  <Cat> (2,057)
E0053

>  <Name> (2,057)
Evatanepag

>  <Synonyms> (2,057)
CP-533536 free acid

>  <Target> (2,057)
Prostaglandin Receptor

>  <Form> (2,057)
Free base

>  <CAS> (2,057)
223488-57-1

>  <URL> (2,057)
http://www.selleckchem.com/products/evatanepag.html

$$$$

csChFnd80/07142514352D

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M  END
>  <Mol_ID> (2,058)
7071

>  <Formula> (2,058)
C15H21N3O

>  <MolWeight> (2,058)
259.34674

>  <Cat> (2,058)
E0077

>  <Name> (2,058)
Simufilam

>  <Synonyms> (2,058)
PTI-125

>  <Target> (2,058)
Beta Amyloid

>  <Form> (2,058)
Free base

>  <CAS> (2,058)
1224591-33-6

>  <URL> (2,058)
http://www.selleckchem.com/products/simufilam.html

$$$$

csChFnd80/07142514352D

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>  <Mol_ID> (2,059)
7073

>  <Formula> (2,059)
C23H26FN5O2

>  <MolWeight> (2,059)
423.4832432

>  <Cat> (2,059)
E0102

>  <Name> (2,059)
I-191

>  <Synonyms> (2,059)
N/A

>  <Target> (2,059)
ERK,PAR,Rho

>  <Form> (2,059)
Free base

>  <CAS> (2,059)
1690172-25-8

>  <URL> (2,059)
http://www.selleckchem.com/products/i-191.html

$$$$

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M  END
>  <Mol_ID> (2,060)
7074

>  <Formula> (2,060)
C23H19F3N4O3

>  <MolWeight> (2,060)
456.4171696

>  <Cat> (2,060)
E0114

>  <Name> (2,060)
Dilmapimod (SB-681323)

>  <Synonyms> (2,060)
GW 681323

>  <Target> (2,060)
p38 MAPK

>  <Form> (2,060)
Free base

>  <CAS> (2,060)
444606-18-2

>  <URL> (2,060)
http://www.selleckchem.com/products/dilmapimod-sb-681323.html

$$$$

csChFnd80/07142514352D

 32 35  0  0  0  0  0  0  0  0999 V2000
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 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,061)
7075

>  <Formula> (2,061)
C22H21Cl2N7O

>  <MolWeight> (2,061)
470.35444

>  <Cat> (2,061)
E0116

>  <Name> (2,061)
PF-06446846 hydrochloride

>  <Synonyms> (2,061)
PF846

>  <Target> (2,061)
PCSK9

>  <Form> (2,061)
Hydrochloride

>  <CAS> (2,061)
1632250-50-0

>  <URL> (2,061)
http://www.selleckchem.com/products/pf-06446846-hydrochloride.html

$$$$

csChFnd80/07142514352D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,062)
7076

>  <Formula> (2,062)
C20H22ClFN6O2

>  <MolWeight> (2,062)
432.8790832

>  <Cat> (2,062)
E0121

>  <Name> (2,062)
Parsaclisib (INCB050465)

>  <Synonyms> (2,062)
INCB-50465, IBI376

>  <Target> (2,062)
PI3K

>  <Form> (2,062)
Free base

>  <CAS> (2,062)
1426698-88-5

>  <URL> (2,062)
http://www.selleckchem.com/products/parsaclisib-incb050465.html

$$$$

csChFnd80/07142514352D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,063)
7077

>  <Formula> (2,063)
C25H22N2O2

>  <MolWeight> (2,063)
382.45438

>  <Cat> (2,063)
E0132

>  <Name> (2,063)
NCGC00244536

>  <Synonyms> (2,063)
N/A

>  <Target> (2,063)
Histone Demethylase

>  <Form> (2,063)
Free base

>  <CAS> (2,063)
2003260-55-5

>  <URL> (2,063)
http://www.selleckchem.com/products/ncgc00244536.html

$$$$

csChFnd80/07142514352D

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M  END
>  <Mol_ID> (2,064)
7079

>  <Formula> (2,064)
C13H15Cl2FN2O2S

>  <MolWeight> (2,064)
353.2398032

>  <Cat> (2,064)
E0145

>  <Name> (2,064)
LOX-IN-3 Dihydrochloride

>  <Synonyms> (2,064)
N/A

>  <Target> (2,064)
Others

>  <Form> (2,064)
Dihydrochloride

>  <CAS> (2,064)
2409964-23-2

>  <URL> (2,064)
http://www.selleckchem.com/products/lox-in-3-dihydrochloride.html

$$$$

csChFnd80/07142514352D

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    0.9367    0.1306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0656    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0656    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8532    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8532    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5651    4.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5000    3.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9999    5.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8699    3.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3699    6.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3049    5.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6406    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0001    1.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5000    8.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 16  1  0  0  0  0
  3 28  1  0  0  0  0
  6 21  1  0  0  0  0
  6 30  1  0  0  0  0
  7 22  1  0  0  0  0
  7 31  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 25  1  0  0  0  0
 10 15  2  0  0  0  0
 11 29  2  0  0  0  0
 12 14  2  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
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 16 19  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 26  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,065)
7080

>  <Formula> (2,065)
C20H20N4O6S

>  <MolWeight> (2,065)
444.461

>  <Cat> (2,065)
E0146

>  <Name> (2,065)
PF-9363 (CTx-648)

>  <Synonyms> (2,065)
N/A

>  <Target> (2,065)
Histone Acetyltransferase

>  <Form> (2,065)
Free base

>  <CAS> (2,065)
2569009-58-9

>  <URL> (2,065)
http://www.selleckchem.com/products/pf-9363-ctx-648.html

$$$$

csChFnd80/07142514352D

 25 26  0  0  0  0  0  0  0  0999 V2000
    7.4846    2.9598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3192    2.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3920    4.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7427    2.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807    2.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4070    0.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1389    4.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9178    3.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9106    2.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0559    6.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9930    4.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2294    2.6332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9714    4.5055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032    0.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8126    6.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7349    4.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1070    3.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3319    4.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0673    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  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
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (2,066)
7081

>  <Formula> (2,066)
C17H22N3O4P

>  <MolWeight> (2,066)
363.348041

>  <Cat> (2,066)
E0164

>  <Name> (2,066)
Antazoline Phosphate

>  <Synonyms> (2,066)
N/A

>  <Target> (2,066)
Histamine Receptor

>  <Form> (2,066)
Phosphate

>  <CAS> (2,066)
154-68-7

>  <URL> (2,066)
http://www.selleckchem.com/products/antazoline-phosphate.html

$$$$

csChFnd80/07142514352D

 10 11  0  0  0  0  0  0  0  0999 V2000
    3.7564    2.5327    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2675    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    2.1001    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
    0.0000    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    1.4001    0.0000 S   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  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
  6  4  2  0  0  0  0
  2 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,067)
7082

>  <Formula> (2,067)
C7H5NS2

>  <MolWeight> (2,067)
167.2513

>  <Cat> (2,067)
E0184

>  <Name> (2,067)
2-Mercaptobenzothiazole

>  <Synonyms> (2,067)
Mercapto-2-benzothiazole, Benzothiazole-2-thiol, 2-MBT

>  <Target> (2,067)
Others

>  <Form> (2,067)
Free base

>  <CAS> (2,067)
149-30-4

>  <URL> (2,067)
http://www.selleckchem.com/products/2-mercaptobenzothiazole.html

$$$$

csChFnd80/07142514352D

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.0621    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8999    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
    1.2124    2.1000    0.0000 O   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
   12.1242    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    0.7000    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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    2.1000    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
    2.4249    4.2000    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
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  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  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,068)
7083

>  <Formula> (2,068)
C20H20O8

>  <MolWeight> (2,068)
388.368

>  <Cat> (2,068)
E0250

>  <Name> (2,068)
Artemitin

>  <Synonyms> (2,068)
N/A

>  <Target> (2,068)
Others

>  <Form> (2,068)
Free base

>  <CAS> (2,068)
479-90-3

>  <URL> (2,068)
http://www.selleckchem.com/products/artemitin.html

$$$$

csChFnd80/07142514352D

 26 28  0  0  0  0  0  0  0  0999 V2000
   10.9115    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6152    3.3694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3363    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4827    1.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8519    1.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5519    2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.7999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8495    3.4999    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    1.4000    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
    6.0619    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    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  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
  5  9  1  0  0  0  0
  4  6  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  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  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
 21 24  1  0  0  0  0
 13 18  1  0  0  0  0
 25 26  3  0  0  0  0
 12 25  1  0  0  0  0
 10 11  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,069)
7084

>  <Formula> (2,069)
C18H16N4O2S2

>  <MolWeight> (2,069)
384.47524

>  <Cat> (2,069)
E0301

>  <Name> (2,069)
Necrostatin-34 (Nec-34)

>  <Synonyms> (2,069)
N/A

>  <Target> (2,069)
RIP kinase

>  <Form> (2,069)
Free base

>  <CAS> (2,069)
375835-43-1

>  <URL> (2,069)
http://www.selleckchem.com/products/necrostatin-34-nec-34.html

$$$$

csChFnd80/07142514352D

 33 36  0  0  0  0  0  0  0  0999 V2000
   17.0666    8.4524    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7919    4.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7919    8.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7666    9.6649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3666    7.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410    0.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8540    9.1524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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1005334-57-5

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1948229-21-7

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265646-85-3

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308277-46-5

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1042433-41-9

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2249435-90-1

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2275774-60-0

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csChFnd80/07142514352D

 29 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    9.7722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    8.3722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    9.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    7.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.5722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910   12.4590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584   11.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890   10.8363    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2522   11.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848   13.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0543   13.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    5.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    5.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0543    3.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    3.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    4.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868    1.9137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8563    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7930    2.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1624    2.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5950    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6583    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2888    0.2912    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  1  0  0  0  0
  7  9  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
  5 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 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
  8 13  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
 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
 24 29  2  0  0  0  0
 23 24  1  0  0  0  0
 20 23  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,097)
7135

>  <Formula> (2,097)
C22H22N6O

>  <MolWeight> (2,097)
386.44968

>  <Cat> (2,097)
E2382

>  <Name> (2,097)
(Rac)-IBT6A

>  <Synonyms> (2,097)
BTK inhibitor 1

>  <Target> (2,097)
Others

>  <Form> (2,097)
Free base

>  <CAS> (2,097)
1412418-47-3

>  <URL> (2,097)
http://www.selleckchem.com/products/-rac--ibt6a.html

$$$$

csChFnd80/07142514352D

 27 30  0  0  0  0  0  0  0  0999 V2000
    6.0619    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    4.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0000    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
   10.9115    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5487    6.9998    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5487    4.1999    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  2  0  0  0  0
  7  8  2  0  0  0  0
  9 10  2  0  0  0  0
  7 10  1  0  0  0  0
  9  3  1  0  0  0  0
  8  4  1  0  0  0  0
  1 11  1  0  0  0  0
  9 12  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
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 11 16  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 25  1  0  0  0  0
 20 25  2  0  0  0  0
 23 26  1  0  0  0  0
 22 27  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,098)
7140

>  <Formula> (2,098)
C18H19ClFN7

>  <MolWeight> (2,098)
387.8417632

>  <Cat> (2,098)
E2399

>  <Name> (2,098)
Falnidamol

>  <Synonyms> (2,098)
BIBX1382

>  <Target> (2,098)
EGFR,p38 MAPK

>  <Form> (2,098)
Free base

>  <CAS> (2,098)
196612-93-8

>  <URL> (2,098)
http://www.selleckchem.com/products/falnidamol.html

$$$$

csChFnd80/07142514352D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    9.1901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    6.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5791    7.7901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    8.9227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    6.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.9901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    5.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215    3.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0541    2.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4235    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8561    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9194    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5499    0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1174    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890   10.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1990   11.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583   10.5452    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  1  0  0  0  0
  7  9  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
  5 10  1  0  0  0  0
 11 12  3  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
 12 13  1  0  0  0  0
  9 11  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,099)
7141

>  <Formula> (2,099)
C16H15N5

>  <MolWeight> (2,099)
277.3238

>  <Cat> (2,099)
E2401

>  <Name> (2,099)
SPP-86

>  <Target> (2,099)
Akt,Estrogen/progestogen Receptor,PI3K

>  <Form> (2,099)
Free base

>  <CAS> (2,099)
1357349-91-7

>  <URL> (2,099)
http://www.selleckchem.com/products/spp-86.html

$$$$

csChFnd80/07142514352D

 34 38  0  0  0  0  0  0  0  0999 V2000
   15.7616    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    8.4000    0.0000 N   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
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    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
   10.9119    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
    7.2746    2.8000    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
    9.6994    0.0000    0.0000 N   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
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6994    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    7.0000    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
   12.1244    4.2000    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
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   14.5492    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
    4.8497    4.2000    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    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 22  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  3  0  0  0  0
  5 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 17 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
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,100)
7142

>  <Formula> (2,100)
C27H22F2N4O

>  <MolWeight> (2,100)
456.4865864

>  <Cat> (2,100)
E2406

>  <Name> (2,100)
Paltusotine

>  <Synonyms> (2,100)
CRN00808

>  <Target> (2,100)
SSTR

>  <Form> (2,100)
Free base

>  <CAS> (2,100)
2172870-89-0

>  <URL> (2,100)
http://www.selleckchem.com/products/paltusotine.html

$$$$

csChFnd80/07142514352D

 30 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140    8.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6036    8.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9193    9.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7486    6.7877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8210    5.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4155    5.1565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8018    5.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8018    6.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450    6.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8744    4.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8088    7.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3606    7.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1900    4.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4330    6.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8000    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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349438-74-0

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M  END
>  <Mol_ID> (2,111)
7159

>  <Formula> (2,111)
C21H22N4O4S2

>  <MolWeight> (2,111)
458.55378

>  <Cat> (2,111)
E2822

>  <Name> (2,111)
GSK2983559 active metabolite

>  <Target> (2,111)
RIP kinase

>  <Form> (2,111)
Free base

>  <CAS> (2,111)
1423186-80-4

>  <URL> (2,111)
http://www.selleckchem.com/products/gsk2983559-active-metabolite.html

$$$$

csChFnd80/07142514352D

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M  END
>  <Mol_ID> (2,112)
7160

>  <Formula> (2,112)
C22H24N2O3

>  <MolWeight> (2,112)
364.43756

>  <Cat> (2,112)
E2823

>  <Name> (2,112)
PIK-108

>  <Target> (2,112)
PI3K

>  <Form> (2,112)
Free base

>  <CAS> (2,112)
901398-68-3

>  <URL> (2,112)
http://www.selleckchem.com/products/pik-108.html

$$$$

csChFnd80/07142514352D

 32 34  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,113)
7164

>  <Formula> (2,113)
C20H21F3N4O4S

>  <MolWeight> (2,113)
470.4653496

>  <Cat> (2,113)
E2837

>  <Name> (2,113)
Zabedosertib

>  <Synonyms> (2,113)
BAY 1834845

>  <Target> (2,113)
IRAK

>  <Form> (2,113)
Free base

>  <CAS> (2,113)
1931994-81-8

>  <URL> (2,113)
http://www.selleckchem.com/products/zabedosertib.html

$$$$

csChFnd80/07142514352D

 35 37  0  0  0  0  0  0  0  0999 V2000
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A   35
.
M  END
>  <Mol_ID> (2,114)
7165

>  <Formula> (2,114)
C26H26N4O4R

>  <MolWeight> (2,114)
458.50904

>  <Cat> (2,114)
E2839

>  <Name> (2,114)
Bisindolylmaleimide VIII (acetate)

>  <Synonyms> (2,114)
Ro 31-7549 acetate

>  <Target> (2,114)
PKC

>  <Form> (2,114)
Acetate

>  <CAS> (2,114)
138516-31-1

>  <URL> (2,114)
http://www.selleckchem.com/products/bisindolylmaleimide-8--acetate-.html

$$$$

csChFnd80/07142514352D

 35 39  0  0  0  0  0  0  0  0999 V2000
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7166

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C26H26N6O3

>  <MolWeight> (2,115)
470.52304

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E2843

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Poseltinib

>  <Synonyms> (2,115)
HM71224, LY3337641

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BTK

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Free base

>  <CAS> (2,115)
1353552-97-2

>  <URL> (2,115)
http://www.selleckchem.com/products/poseltinib.html

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csChFnd80/07142514352D

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7177

>  <Formula> (2,116)
C19H19FN4O2

>  <MolWeight> (2,116)
354.3781632

>  <Cat> (2,116)
S0164

>  <Name> (2,116)
AZD-7325

>  <Synonyms> (2,116)
N/A

>  <Target> (2,116)
GABA Receptor

>  <Form> (2,116)
Free base

>  <CAS> (2,116)
942437-37-8

>  <URL> (2,116)
http://www.selleckchem.com/products/azd-7325.html

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csChFnd80/07142514352D

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7178

>  <Formula> (2,117)
C22H24ClN7O

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437.92526

>  <Cat> (2,117)
S0206

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CTX-0294885

>  <Synonyms> (2,117)
N/A

>  <Target> (2,117)
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>  <Form> (2,117)
Free base

>  <CAS> (2,117)
1439934-41-4

>  <URL> (2,117)
http://www.selleckchem.com/products/ctx-0294885.html

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csChFnd80/07142514352D

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>  <Formula> (2,118)
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263.2642632

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N/A

>  <Target> (2,118)
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>  <Form> (2,118)
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1190217-35-6

>  <URL> (2,118)
http://www.selleckchem.com/products/asp7663.html

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 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (2,119)
7180

>  <Formula> (2,119)
C16H18N2NaO9S

>  <MolWeight> (2,119)
437.37689

>  <Cat> (2,119)
S0566

>  <Name> (2,119)
Sulfo-SMCC sodium

>  <Synonyms> (2,119)
N/A

>  <Target> (2,119)
ADC Linker

>  <Form> (2,119)
Sodium salt

>  <CAS> (2,119)
92921-24-9

>  <URL> (2,119)
http://www.selleckchem.com/products/sulfo-smcc-sodium.html

$$$$

csChFnd80/07142514352D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,120)
7182

>  <Formula> (2,120)
C20H20N2O3

>  <MolWeight> (2,120)
336.3844

>  <Cat> (2,120)
S0736

>  <Name> (2,120)
AG 556

>  <Synonyms> (2,120)
N/A

>  <Target> (2,120)
EGFR

>  <Form> (2,120)
Free base

>  <CAS> (2,120)
133550-41-1

>  <URL> (2,120)
http://www.selleckchem.com/products/ag-556.html

$$$$

csChFnd80/07142514352D

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 29 31  1  0  0  0  0
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M  END
>  <Mol_ID> (2,121)
7183

>  <Formula> (2,121)
C22H20ClN7O

>  <MolWeight> (2,121)
433.8935

>  <Cat> (2,121)
S0849

>  <Name> (2,121)
PF-06446846

>  <Synonyms> (2,121)
N/A

>  <Target> (2,121)
PCSK9

>  <Form> (2,121)
Free base

>  <CAS> (2,121)
1632250-49-7

>  <URL> (2,121)
http://www.selleckchem.com/products/pf-06446846.html

$$$$

csChFnd80/07142514352D

 36 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,122)
7184

>  <Formula> (2,122)
C26H20O10

>  <MolWeight> (2,122)
492.431

>  <Cat> (2,122)
S0922

>  <Name> (2,122)
Salvianolic acid C

>  <Synonyms> (2,122)
N/A

>  <Target> (2,122)
P450 (e.g. CYP17)

>  <Form> (2,122)
Free base

>  <CAS> (2,122)
115841-09-3

>  <URL> (2,122)
http://www.selleckchem.com/products/salvianolic-acid-c.html

$$$$

csChFnd80/07142514352D

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M  END
>  <Mol_ID> (2,123)
7185

>  <Formula> (2,123)
C24H21N3O3

>  <MolWeight> (2,123)
399.44184

>  <Cat> (2,123)
S2943

>  <Name> (2,123)
BRD9539

>  <Synonyms> (2,123)
N/A

>  <Target> (2,123)
Epigenetic Reader Domain,G9a/GLP

>  <Form> (2,123)
Free bC22H16Cl3N7O6ase

>  <CAS> (2,123)
1374601-41-8

>  <URL> (2,123)
http://www.selleckchem.com/products/brd9539.html

$$$$

csChFnd80/07142514352D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,124)
7188

>  <Formula> (2,124)
C19H21ClF2N4O

>  <MolWeight> (2,124)
394.8460464

>  <Cat> (2,124)
S3510

>  <Name> (2,124)
NLX-101

>  <Synonyms> (2,124)
F-15599

>  <Target> (2,124)
5-HT Receptor

>  <Form> (2,124)
Free base

>  <CAS> (2,124)
635323-95-4

>  <URL> (2,124)
http://www.selleckchem.com/products/nlx-101.html

$$$$

csChFnd80/07142514352D

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>  <Mol_ID> (2,125)
7189

>  <Formula> (2,125)
C20H14F4N4O2S

>  <MolWeight> (2,125)
450.4093728

>  <Cat> (2,125)
S3542

>  <Name> (2,125)
N-desMethyl EnzalutaMide

>  <Synonyms> (2,125)
N-desmethyl MDV 3100

>  <Target> (2,125)
Androgen Receptor

>  <Form> (2,125)
Free base

>  <CAS> (2,125)
1242137-16-1

>  <URL> (2,125)
http://www.selleckchem.com/products/n-desmethyl-enzalutamide.html

$$$$

csChFnd80/07142514352D

 35 39  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,126)
7190

>  <Formula> (2,126)
C28H32N4O2S

>  <MolWeight> (2,126)
488.64428

>  <Cat> (2,126)
S8513

>  <Name> (2,126)
JNJ-47965567

>  <Target> (2,126)
P2 Receptor

>  <Form> (2,126)
Free base

>  <CAS> (2,126)
1428327-31-4

>  <URL> (2,126)
https://www.selleckchem.com/products/jnj-47965567.html

$$$$

csChFnd80/07142514352D

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>  <Mol_ID> (2,127)
7191

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C20H19N3O3

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349.38316

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S9622

>  <Name> (2,127)
LDC7559

>  <Synonyms> (2,127)
N/A

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Pyroptosis

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CYP450

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2919-66-6

>  <URL> (2,129)
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1460286-21-8

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552325-16-3

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2504235-67-8

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    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  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  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,136)
7200

>  <Formula> (2,136)
C17H17FN2O4S

>  <MolWeight> (2,136)
364.3912832

>  <Cat> (2,136)
E1239

>  <Name> (2,136)
Apararenone

>  <Synonyms> (2,136)
MT-3995

>  <Target> (2,136)
Mineralocorticoid Receptor

>  <Form> (2,136)
Free base

>  <CAS> (2,136)
945966-46-1

>  <URL> (2,136)
https://www.selleckchem.com/products/apararenone.html

$$$$

csChFnd80/07142514352D

 18 19  0  0  0  0  0  0  0  0999 V2000
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   10.3085    2.1812    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 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
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1288    2.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960    4.8923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    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
    7.0655    3.9710    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3655    5.1834    0.0000 O   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
    3.6374    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  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
 18  5  1  6  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
  9 12  1  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
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,137)
7201

>  <Formula> (2,137)
C15H28O3

>  <MolWeight> (2,137)
256.38102

>  <Cat> (2,137)
E1244

>  <Name> (2,137)
FINO2

>  <Target> (2,137)
Peroxidases

>  <Form> (2,137)
Free base

>  <CAS> (2,137)
869298-31-7

>  <URL> (2,137)
https://www.selleckchem.com/products/fino2.html

$$$$

csChFnd80/07142514352D

 22 22  0  0  0  0  0  0  0  0999 V2000
    9.6997    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  4  6  2  0  0  0  0
  7 15  2  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  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
M  END
>  <Mol_ID> (2,138)
7202

>  <Formula> (2,138)
C15H18BrN3O3

>  <MolWeight> (2,138)
368.22572

>  <Cat> (2,138)
E1247

>  <Name> (2,138)
SR95531

>  <Synonyms> (2,138)
Gabazine

>  <Target> (2,138)
GABA Receptor

>  <Form> (2,138)
Free base

>  <CAS> (2,138)
104104-50-9

>  <URL> (2,138)
https://www.selleckchem.com/products/sr95531.html

$$$$

csChFnd80/07142514352D

 14 13  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
    2.4249    4.2000    0.0000 C   0  0  3  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
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 N   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
    4.8497    4.2000    0.0000 O   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
    8.2617    1.9670    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
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,139)
7203

>  <Formula> (2,139)
C8H10ClNO4

>  <MolWeight> (2,139)
219.6223

>  <Cat> (2,139)
E1257

>  <Name> (2,139)
(R,S)-3,5-DHPG Hydrochloride

>  <Synonyms> (2,139)
DHPG, Dihydroxy phenylglycine

>  <Target> (2,139)
GluR

>  <Form> (2,139)
Hydrochloride

>  <CAS> (2,139)
19641-83-9

>  <URL> (2,139)
https://www.selleckchem.com/products/-r-s--3-5-dhpg.html

$$$$

csChFnd80/07142514352D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8001    0.0000 S   0  0  0  0  0  6  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
    1.9124    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    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
    4.8498    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1001    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
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1001    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
    8.4872    2.8001    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
    8.4872    4.2000    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  2  0  0  0  0
  1 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
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 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 14 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 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,140)
7204

>  <Formula> (2,140)
C15H23NO2S

>  <MolWeight> (2,140)
281.41362

>  <Cat> (2,140)
E1258

>  <Name> (2,140)
Pridopidine

>  <Synonyms> (2,140)
ACR16, ASP2314, FR310826

>  <Target> (2,140)
Dopamine Receptor

>  <Form> (2,140)
Free base

>  <CAS> (2,140)
346688-38-8

>  <URL> (2,140)
https://www.selleckchem.com/products/pridopidine.html

$$$$

csChFnd80/07142514352D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 N   0  0  0  0  0  5  0  0  0  0  0  0
    1.2124    5.6000    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
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    0.0000    2.1001    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
    8.4872    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1001    0.0000 C   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
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2747    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  7 17  2  0  0  0  0
  8 18  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
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 11 13  2  0  0  0  0
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 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,141)
7205

>  <Formula> (2,141)
C8H4N4O6

>  <MolWeight> (2,141)
252.14056

>  <Cat> (2,141)
E1259

>  <Name> (2,141)
DNQX

>  <Synonyms> (2,141)
FG 9041

>  <Target> (2,141)
Calcium Channel,GluR

>  <Form> (2,141)
Free base

>  <CAS> (2,141)
2379-57-9

>  <URL> (2,141)
https://www.selleckchem.com/products/dnqx.html

$$$$

csChFnd80/07142514352D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.8498    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.3374    2.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    5.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    2.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    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> (2,142)
7206

>  <Formula> (2,142)
C19H16N2O3S

>  <MolWeight> (2,142)
352.40694

>  <Cat> (2,142)
E2136

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WAY-299775

>  <Target> (2,142)
Others

>  <Form> (2,142)
Free base

>  <CAS> (2,142)
333441-43-3

>  <URL> (2,142)
https://www.selleckchem.com/products/way-299775.html

$$$$

csChFnd80/07142514352D

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>  <Mol_ID> (2,143)
7207

>  <Formula> (2,143)
C19H23N3O2

>  <MolWeight> (2,143)
325.40482

>  <Cat> (2,143)
E2178

>  <Name> (2,143)
IM-54

>  <Target> (2,143)
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>  <Form> (2,143)
Free base

>  <CAS> (2,143)
861891-50-1

>  <URL> (2,143)
https://www.selleckchem.com/products/im-54.html

$$$$

csChFnd80/07142514352D

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>  <Mol_ID> (2,144)
7208

>  <Formula> (2,144)
C18H19ClFN3O2

>  <MolWeight> (2,144)
363.8137632

>  <Cat> (2,144)
E2370

>  <Name> (2,144)
CDK-IN-2

>  <Synonyms> (2,144)
CDK inhibitor II

>  <Target> (2,144)
CDK

>  <Form> (2,144)
Free base

>  <CAS> (2,144)
1269815-17-9

>  <URL> (2,144)
https://www.selleckchem.com/products/cdk-in-2.html

$$$$

csChFnd80/07142514352D

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>  <Mol_ID> (2,145)
7209

>  <Formula> (2,145)
C27H35N5O3

>  <MolWeight> (2,145)
477.5985

>  <Cat> (2,145)
E2372

>  <Name> (2,145)
p38-¦Á MAPK-IN-1

>  <Target> (2,145)
p38 MAPK

>  <Form> (2,145)
Free base

>  <CAS> (2,145)
443913-15-3

>  <URL> (2,145)
https://www.selleckchem.com/products/p38-alpha-mapk-in-1.html

$$$$

csChFnd80/07142514352D

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M  END
>  <Mol_ID> (2,146)
7210

>  <Formula> (2,146)
C20H13ClF2N4O4S

>  <MolWeight> (2,146)
478.8564264

>  <Cat> (2,146)
E2375

>  <Name> (2,146)
PI3K/mTOR Inhibitor-2

>  <Target> (2,146)
mTOR,PI3K

>  <Form> (2,146)
Free base

>  <CAS> (2,146)
1848242-58-9

>  <URL> (2,146)
https://www.selleckchem.com/products/pi3k-mtor-inhibitor-2.html

$$$$

csChFnd80/07142514352D

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M  END
>  <Mol_ID> (2,147)
7211

>  <Formula> (2,147)
C17H19Cl2N5O4S

>  <MolWeight> (2,147)
460.33486

>  <Cat> (2,147)
E2404

>  <Name> (2,147)
NVP-LCQ195

>  <Synonyms> (2,147)
LCQ-195, AT9311

>  <Target> (2,147)
CDK

>  <Form> (2,147)
Free base

>  <CAS> (2,147)
902156-99-4

>  <URL> (2,147)
https://www.selleckchem.com/products/nvp-lcq195.html

$$$$

csChFnd80/07142514352D

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M  END
>  <Mol_ID> (2,148)
7212

>  <Formula> (2,148)
C28H27N7O2

>  <MolWeight> (2,148)
493.55968

>  <Cat> (2,148)
E2653

>  <Name> (2,148)
JNK-IN-7

>  <Target> (2,148)
ATF/CREB & c-Fos/c-Jun,JNK

>  <Form> (2,148)
Free base

>  <CAS> (2,148)
1408064-71-0

>  <URL> (2,148)
https://www.selleckchem.com/products/jnk-in-7.html

$$$$

csChFnd80/07142514352D

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>  <Mol_ID> (2,149)
7213

>  <Formula> (2,149)
C6H10O8

>  <MolWeight> (2,149)
210.1388

>  <Cat> (2,149)
E2694

>  <Name> (2,149)
D-Saccharic acid 1,4-lactone monohydrate

>  <Target> (2,149)
Others

>  <Form> (2,149)
Monohydrate

>  <CAS> (2,149)
61278-30-6

>  <URL> (2,149)
http://www.selleckchem.com/products/d-saccharic-acid-1-4-lactone-monohydrate.html

$$$$

csChFnd80/07142514352D

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M  END
>  <Mol_ID> (2,150)
7214

>  <Formula> (2,150)
C15H10BrN3O2S

>  <MolWeight> (2,150)
376.2278

>  <Cat> (2,150)
E2805

>  <Name> (2,150)
WAY-320461

>  <Target> (2,150)
FAK

>  <Form> (2,150)
Free base

>  <CAS> (2,150)
491839-65-7

>  <URL> (2,150)
https://www.selleckchem.com/products/way-320461.html

$$$$

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684234-60-4

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259870-32-1

>  <URL> (2,152)
https://www.selleckchem.com/products/way-641966.html

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7217

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909856-46-8

>  <URL> (2,153)
https://www.selleckchem.com/products/way-328168.html

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csChFnd80/07142514352D

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909090-75-1

>  <URL> (2,154)
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csChFnd80/07142514352D

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912790-04-6

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   13.5368    4.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 12  1  0  0  0  0
  1 16  2  0  0  0  0
  2 18  2  0  0  0  0
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  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
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 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
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 13 15  1  0  0  0  0
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 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,156)
7222

>  <Formula> (2,156)
C18H10Cl2N4OS

>  <MolWeight> (2,156)
401.2692

>  <Cat> (2,156)
E2853

>  <Name> (2,156)
GSK626616

>  <Target> (2,156)
DYRK

>  <Form> (2,156)
Free base

>  <CAS> (2,156)
1025821-33-3

>  <URL> (2,156)
https://www.selleckchem.com/products/gsk626616.html

$$$$

csChFnd80/07142514352D

 35 37  0  0  0  0  0  0  0  0999 V2000
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 20 16  1  0  0  0  0
 16 21  1  0  0  0  0
  7 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
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 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
  9 29  2  0  0  0  0
 21 30  3  0  0  0  0
 31 32  2  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,157)
7224

>  <Formula> (2,157)
C25H27N5O4S

>  <MolWeight> (2,157)
493.57798

>  <Cat> (2,157)
S2221

>  <Name> (2,157)
Apatinib (YN968D1)?mesylate

>  <Synonyms> (2,157)
YN968D1, Rivoceranib

>  <Target> (2,157)
VEGFR

>  <Form> (2,157)
Mesylate

>  <CAS> (2,157)
1218779-75-9

>  <URL> (2,157)
http://www.selleckchem.com/products/Apatinib-YN968D1.html

$$$$

csChFnd80/07142514352D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.0000    7.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    7.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.4622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.0374    0.0000 N   0  3  0  0  0  4  0  0  0  0  0  0
    4.9000    3.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    5.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    8.6747    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  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
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  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
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 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  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
 16 17  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
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,158)
7225

>  <Formula> (2,158)
C15H16N2O5S

>  <MolWeight> (2,158)
336.36294

>  <Cat> (2,158)
S7770

>  <Name> (2,158)
1-Methoxy PMS

>  <Synonyms> (2,158)
1-Methoxy-5-methylphenazinium methyl sulfate

>  <Target> (2,158)
Hydrotropic Agents

>  <Form> (2,158)
Free base

>  <CAS> (2,158)
65162-13-2

>  <URL> (2,158)
https://www.selleckchem.com/products/1-methoxy-pms-.html

$$$$
(R)-2-Hydroxyglutarate .cdx
csChFnd80/07142514352D

 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> (2,159)
7425

>  <Formula> (2,159)
C5H6Na2O5

>  <MolWeight> (2,159)
192.07768

>  <Cat> (2,159)
S7873

>  <Name> (2,159)
Disodium (R)-2-Hydroxyglutarate

>  <Synonyms> (2,159)
D-¦Á-Hydroxyglutaric acid disodium

>  <Target> (2,159)
ROS

>  <Form> (2,159)
disodium salt

>  <CAS> (2,159)
103404-90-6

>  <URL> (2,159)
http://selleckchem.com/products/disodium-r-2-hydroxyglutarate.html

$$$$

csChFnd80/07142514352D

 29 28  0  0  0  0  0  0  0  0999 V2000
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    4.0146    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146    2.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123    3.5633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4194    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147    5.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.3509    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.1219    3.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146    7.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1194    1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7239    5.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921    0.0000    0.0000 Na  0  3  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  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
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  2  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
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 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
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 20 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,160)
7445

>  <Formula> (2,160)
C18H19Na2O8P

>  <MolWeight> (2,160)
440.291961

>  <Cat> (2,160)
S7204

>  <Name> (2,160)
Fosbretabulin (Combretastatin A4 Phosphate (CA4P)) Disodium

>  <Synonyms> (2,160)
CA 4DP

>  <Target> (2,160)
Apoptosis related,Microtubule Associated

>  <Form> (2,160)
Disodium salt

>  <CAS> (2,160)
168555-66-6

>  <URL> (2,160)
http://selleckchem.com/products/fosbretabulin-disodium-combretastatin-a-4-phosphate-disodium-ca4p-disodium.html

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/07142514352D

 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
    5.3527    7.9271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0522    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
   18.0287    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0919    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   19.8307    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3981    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   22.4912    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.4912    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
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 17 18  2  0  0  0  0
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 21 16  2  0  0  0  0
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 19 18  1  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
 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> (2,161)
7447

>  <Formula> (2,161)
C24H27Cl2N5O

>  <MolWeight> (2,161)
472.41008

>  <Cat> (2,161)
S7306

>  <Name> (2,161)
Dorsomorphin (Compound C) 2HCl

>  <Synonyms> (2,161)
BML-275 2HCl,Compound C 2HCl

>  <Target> (2,161)
AMPK,Autophagy,TGF-beta/Smad

>  <Form> (2,161)
Dihydrochloride

>  <CAS> (2,161)
1219168-18-9

>  <URL> (2,161)
http://selleckchem.com/products/dorsomorphin-2hcl.html

$$$$
LDN193189 HCl.cdx
csChFnd80/07142514352D

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    3.6331    7.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249   10.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    7.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    3.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0225    6.2551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8231    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6251    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5619    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1293    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7599    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7574    0.8179    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
  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
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 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  4 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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  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 17  1  0  0  0  0
 19 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
 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 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,162)
7456

>  <Formula> (2,162)
C25H23ClN6

>  <MolWeight> (2,162)
442.94332

>  <Cat> (2,162)
S7507

>  <Name> (2,162)
LDN-193189 2HCl

>  <Synonyms> (2,162)
DM-3189 2HCl

>  <Target> (2,162)
TGF-beta/Smad

>  <Form> (2,162)
Hydrochloride

>  <CAS> (2,162)
1435934-00-1

>  <URL> (2,162)
http://selleckchem.com/products/ldn-193189-2hcl.html

$$$$
BMS863233.cdx
csChFnd80/07142514352D

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    3.2271    1.0892    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  1  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  8  9  2  0  0  0  0
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  3 10  1  0  0  0  0
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 13 15  2  0  0  0  0
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 16 11  1  6  0  0  0
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 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,163)
7460

>  <Formula> (2,163)
C14H13Cl2N3O2

>  <MolWeight> (2,163)
326.17792

>  <Cat> (2,163)
S7547

>  <Name> (2,163)
XL413 (BMS-863233)

>  <Synonyms> (2,163)
N/A

>  <Target> (2,163)
CDK

>  <Form> (2,163)
free base

>  <CAS> (2,163)
1169562-71-3

>  <URL> (2,163)
http://selleckchem.com/products/xl413-bms-863233.html

$$$$
Blasticidin S hydrochloride.cdx
csChFnd80/07142514352D

 31 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.3171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    5.1171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    3.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.1171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7624    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  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  6  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 12 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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  2  0  0  0  0
 21 26  1  6  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 24 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,164)
7468

>  <Formula> (2,164)
C17H27ClN8O5

>  <MolWeight> (2,164)
458.89988

>  <Cat> (2,164)
S7419

>  <Name> (2,164)
Blasticidin S HCl

>  <Synonyms> (2,164)
N/A

>  <Target> (2,164)
Antibiotics,DNA/RNA Synthesis,Selection Antibiotics for Transfected Cell

>  <Form> (2,164)
hydrochloride salt

>  <CAS> (2,164)
3513-03-9

>  <URL> (2,164)
http://selleckchem.com/products/blasticidin-s-hcl.html

$$$$
LB-100.cdx
csChFnd80/07142514352D

 19 21  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  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  3  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    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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PP2A

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free base

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1026680-07-8

>  <URL> (2,165)
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MCC950 Sodium (CP-456773 Sodium)

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CRID3 sodium salt

>  <Target> (2,166)
NLRP3

>  <Form> (2,166)
Sodium

>  <CAS> (2,166)
256373-96-3

>  <URL> (2,166)
http://selleckchem.com/products/mcc950-sodium-salt.html

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SCH 900776.cdx
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>  <Synonyms> (2,167)
N/A

>  <Target> (2,167)
CDK,Chk

>  <Form> (2,167)
Free Base

>  <CAS> (2,167)
891494-63-6

>  <URL> (2,167)
http://selleckchem.com/products/sch-900776.html

$$$$
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csChFnd80/07142514352D

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S4586

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4-Chloro-DL-phenylalanine

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Fenclonine, PCPA, CP-10188

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Hydroxylase

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Free Base

>  <CAS> (2,168)
7424-00-2

>  <URL> (2,168)
http://selleckchem.com/products/4-chloro-dl-phenylalanine.html

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LY2109761.cdx
csChFnd80/07142514352D

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>  <Name> (2,169)
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N/A

>  <Target> (2,169)
Apoptosis related,Autophagy,TGF-beta/Smad

>  <Form> (2,169)
Free Base

>  <CAS> (2,169)
700874-71-1

>  <URL> (2,169)
http://selleckchem.com/products/ly2109761.html

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csChFnd80/07142514352D

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  5 15  1  0  0  0  0
  9 30  1  0  0  0  0
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M  END
>  <Mol_ID> (2,170)
8093

>  <Formula> (2,170)
C23H17FN6O

>  <MolWeight> (2,170)
412.4190832

>  <Cat> (2,170)
S2788

>  <Name> (2,170)
Capmatinib (INCB28060)

>  <Synonyms> (2,170)
INC280, NVP-INC280

>  <Target> (2,170)
Apoptosis related,c-Met,Wnt/beta-catenin

>  <Form> (2,170)
Free Base

>  <CAS> (2,170)
1029712-80-8

>  <URL> (2,170)
http://selleckchem.com/products/incb28060.html

$$$$
Aloperine.cdx
csChFnd80/07142514352D

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 10  6  1  0  0  0  0
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  7 20  1  1  0  0  0
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M  END
>  <Mol_ID> (2,171)
8095

>  <Formula> (2,171)
C15H24N2

>  <MolWeight> (2,171)
232.36446

>  <Cat> (2,171)
S2420

>  <Name> (2,171)
Aloperine

>  <Synonyms> (2,171)
N/A

>  <Target> (2,171)
Antiviral,Bacterial

>  <Form> (2,171)
Free Base

>  <CAS> (2,171)
56293-29-9

>  <URL> (2,171)
http://selleckchem.com/products/aloperine.html

$$$$
LY364947.cdx
csChFnd80/07142514352D

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  4 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,172)
8096

>  <Formula> (2,172)
C17H12N4

>  <MolWeight> (2,172)
272.30398

>  <Cat> (2,172)
S2805

>  <Name> (2,172)
LY364947

>  <Synonyms> (2,172)
HTS 466284

>  <Target> (2,172)
Casein Kinase,Mixed Lineage Kinase,RIP kinase,TGF-beta/Smad

>  <Form> (2,172)
Free Base

>  <CAS> (2,172)
396129-53-6

>  <URL> (2,172)
http://selleckchem.com/products/ly364947.html

$$$$
TG 100713.cdx
csChFnd80/07142514352D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,173)
8102

>  <Formula> (2,173)
C12H10N6O

>  <MolWeight> (2,173)
254.2474

>  <Cat> (2,173)
S2870

>  <Name> (2,173)
TG100713

>  <Synonyms> (2,173)
N/A

>  <Target> (2,173)
PI3K

>  <Form> (2,173)
Free Base

>  <CAS> (2,173)
925705-73-3

>  <URL> (2,173)
http://selleckchem.com/products/tg-100713.html

$$$$
untitled.cdx
csChFnd80/07142514352D

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M  END
>  <Mol_ID> (2,174)
8113

>  <Formula> (2,174)
C24H25ClFN5O3

>  <MolWeight> (2,174)
485.9384032

>  <Cat> (2,174)
S1019

>  <Name> (2,174)
Canertinib (CI-1033)

>  <Synonyms> (2,174)
PD183805

>  <Target> (2,174)
EGFR,HER2

>  <Form> (2,174)
Free Base

>  <CAS> (2,174)
267243-28-7

>  <URL> (2,174)
http://selleckchem.com/products/CI-1033(Canertinib).html

$$$$
L-NAME HCl.cdx
csChFnd80/07142514352D

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    6.0622    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.5850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.2850    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.6995    6.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.5850    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6995    2.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    0.0000    0.0000 Cl  0  0  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  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
  7 10  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,175)
8120

>  <Formula> (2,175)
C7H16ClN5O4

>  <MolWeight> (2,175)
269.68604

>  <Cat> (2,175)
S2877

>  <Name> (2,175)
L-NAME HCl

>  <Synonyms> (2,175)
NG-Nitroarginine methyl ester, N-Nitro-L-arginine methylester

>  <Target> (2,175)
NOS

>  <Form> (2,175)
Hydrochloride

>  <CAS> (2,175)
51298-62-5

>  <URL> (2,175)
http://selleckchem.com/products/l-name-hcl.html

$$$$
NU7026.cdx
csChFnd80/07142514352D

 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> (2,176)
8123

>  <Formula> (2,176)
C17H15NO3

>  <MolWeight> (2,176)
281.3059

>  <Cat> (2,176)
S2893

>  <Name> (2,176)
NU7026

>  <Synonyms> (2,176)
LY293646

>  <Target> (2,176)
Apoptosis related,DNA-PK,PI3K

>  <Form> (2,176)
Free Base

>  <CAS> (2,176)
154447-35-5

>  <URL> (2,176)
http://selleckchem.com/products/nu7026.html

$$$$
RGD peptide.cdx
csChFnd80/07142514352D

 24 23  0  0  0  0  0  0  0  0999 V2000
    8.4860    2.1137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2738    1.4121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4816    3.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982    1.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    2.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982    4.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9106    2.1092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7028    0.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    3.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9106    3.5081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6938    5.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    2.1048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    1.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    2.1048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4290    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    3.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    4.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    5.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546    6.3145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546    7.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    8.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    8.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  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
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  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 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  1  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 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (2,177)
8136

>  <Formula> (2,177)
C12H22N6O6

>  <MolWeight> (2,177)
346.33968

>  <Cat> (2,177)
S8008

>  <Name> (2,177)
RGD (Arg-Gly-Asp) Peptides

>  <Synonyms> (2,177)
N/A

>  <Target> (2,177)
Integrin

>  <Form> (2,177)
free base

>  <CAS> (2,177)
99896-85-2

>  <URL> (2,177)
http://selleckchem.com/products/rgd-arg-gly-asp-peptides.html

$$$$
Hexamethonium bromide.cdx
csChFnd80/07142514352D

 16 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.7725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.0725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.5994    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7996    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629    0.2066    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    9.9897    2.6944    0.0000 Br  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
  2  4  1  0  0  0  0
  2  5  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  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
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,178)
8142

>  <Formula> (2,178)
C12H30Br2N2

>  <MolWeight> (2,178)
362.188

>  <Cat> (2,178)
S4069

>  <Name> (2,178)
Hexamethonium?Dibromide

>  <Synonyms> (2,178)
N/A

>  <Target> (2,178)
AChR

>  <Form> (2,178)
Bromide

>  <CAS> (2,178)
55-97-0

>  <URL> (2,178)
http://selleckchem.com/products/hexamethonium-bromide.html

$$$$
Mildronate.cdx
csChFnd80/07142514352D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   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 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
    3.6373    0.7000    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 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.1623    1.7725    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
    6.9621    1.7725    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
  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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,179)
8144

>  <Formula> (2,179)
C6H15N2O2+

>  <MolWeight> (2,179)
147.1955

>  <Cat> (2,179)
S4130

>  <Name> (2,179)
Mildronate

>  <Synonyms> (2,179)
Meldonium, MET-88, Quaterin

>  <Target> (2,179)
Hydroxylase

>  <Form> (2,179)
free base

>  <CAS> (2,179)
76144-81-5

>  <URL> (2,179)
http://selleckchem.com/products/mildronate.html

$$$$
SGX-523 .cdx
csChFnd80/07142514352D

 26 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    8.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.9555    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2001    6.8656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    6.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    7.7869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3327    8.8273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2633    5.8252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6959    4.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653    4.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    5.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624    3.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701    3.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8006    2.3243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8411    1.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0535    2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6952    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
  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
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  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 14  1  0  0  0  0
 18 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  1  0  0  0  0
 25 21  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,180)
8148

>  <Formula> (2,180)
C18H13N7S

>  <MolWeight> (2,180)
359.40772

>  <Cat> (2,180)
S1112

>  <Name> (2,180)
SGX-523

>  <Synonyms> (2,180)
N/A

>  <Target> (2,180)
c-Met

>  <Form> (2,180)
free base

>  <CAS> (2,180)
1022150-57-7

>  <URL> (2,180)
http://selleckchem.com/products/SGX-523.html

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/07142514352D

 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
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   10.8984    3.3288    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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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 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> (2,181)
8151

>  <Formula> (2,181)
C16H15BrClN5O4S

>  <MolWeight> (2,181)
488.7434

>  <Cat> (2,181)
S1205

>  <Name> (2,181)
PIK-75 HCl

>  <Synonyms> (2,181)
N/A

>  <Target> (2,181)
DNA-PK,PI3K

>  <Form> (2,181)
Hydrochloride

>  <CAS> (2,181)
372196-77-5

>  <URL> (2,181)
http://selleckchem.com/products/PIK-75-Hydrochloride.html

$$$$
Ellagic acid.cdx
csChFnd80/07142514352D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  0  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    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    3.4951    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 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.2927    0.0000 O   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
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  4  7  2  0  0  0  0
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 10  5  2  0  0  0  0
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 13  6  2  0  0  0  0
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 16  1  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
  3 19  2  0  0  0  0
  9 20  1  0  0  0  0
  8 21  1  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (2,182)
8157

>  <Formula> (2,182)
C14H6O8

>  <MolWeight> (2,182)
302.19264

>  <Cat> (2,182)
S1327

>  <Name> (2,182)
Ellagic acid

>  <Synonyms> (2,182)
Elagostasine, Gallogen

>  <Target> (2,182)
Topoisomerase

>  <Form> (2,182)
free base

>  <CAS> (2,182)
476-66-4

>  <URL> (2,182)
http://selleckchem.com/products/Ellagic-acid.html

$$$$
bms-707035.cdx
csChFnd80/07142514352D

 24 27  0  0  0  0  0  0  0  0999 V2000
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  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
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 16 11  1  0  0  0  0
  1 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
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 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 19 23  2  0  0  0  0
 21 24  2  0  0  0  0
M  END
>  <Mol_ID> (2,183)
8159

>  <Formula> (2,183)
C18H11N3O2S

>  <MolWeight> (2,183)
333.36384

>  <Cat> (2,183)
S1360

>  <Name> (2,183)
GSK1059615

>  <Synonyms> (2,183)
N/A

>  <Target> (2,183)
mTOR,PI3K

>  <Form> (2,183)
Free Base

>  <CAS> (2,183)
958852-01-2

>  <URL> (2,183)
http://selleckchem.com/products/GSK1059615.html

$$$$
CCT129202.cdx
csChFnd80/07142514352D

 34 38  0  0  0  0  0  0  0  0999 V2000
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    5.7875    1.4000    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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 25 20  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 30  2  0  0  0  0
M  END
>  <Mol_ID> (2,184)
8165

>  <Formula> (2,184)
C23H25ClN8OS

>  <MolWeight> (2,184)
497.0156

>  <Cat> (2,184)
S1519

>  <Name> (2,184)
CCT129202

>  <Synonyms> (2,184)
N/A

>  <Target> (2,184)
Aurora Kinase

>  <Form> (2,184)
Free Base

>  <CAS> (2,184)
942947-93-5

>  <URL> (2,184)
http://selleckchem.com/products/CCT129202.html

$$$$
Sodium orthovanadate.cdx
csChFnd80/07142514352D

  8  4  0  0  0  0  0  0  0  0999 V2000
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    3.5000    2.0951    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4780    1.1175    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.0780    1.1175    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.7780   -0.2825    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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (2,185)
8177

>  <Formula> (2,185)
Na3O4V

>  <MolWeight> (2,185)
183.90841

>  <Cat> (2,185)
S2000

>  <Name> (2,185)
Sodium orthovanadate

>  <Synonyms> (2,185)
N/A

>  <Target> (2,185)
ATPase

>  <Form> (2,185)
Sodium Salt

>  <CAS> (2,185)
13721-39-6

>  <URL> (2,185)
http://selleckchem.com/products/Sodium-orthovanadate.html

$$$$
Rheochrysidin.cdx
csChFnd80/07142514352D

 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
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    2.4207    0.0000    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
    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    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    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
  1 16  1  0  0  0  0
 10 17  2  0  0  0  0
  7 18  2  0  0  0  0
 11 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,186)
8179

>  <Formula> (2,186)
C16H12O5

>  <MolWeight> (2,186)
284.26348

>  <Cat> (2,186)
S2395

>  <Name> (2,186)
Rheochrysidin

>  <Synonyms> (2,186)
Physcione

>  <Target> (2,186)
Anti-infection

>  <Form> (2,186)
Free Base

>  <CAS> (2,186)
521-61-9

>  <URL> (2,186)
http://selleckchem.com/products/Rheochrysidin-Physcione.html

$$$$
S4700 4-Aminobutyric acid.cdx
csChFnd80/07142514352D

  7  6  0  0  0  0  0  0  0  0999 V2000
    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
    4.8497    2.1000    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
    0.0000    0.7000    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
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,187)
8212

>  <Formula> (2,187)
C4H9NO2

>  <MolWeight> (2,187)
103.11976

>  <Cat> (2,187)
S4700

>  <Name> (2,187)
4-Aminobutyric acid (GABA)

>  <Synonyms> (2,187)
4-Aminobutanoic acid, GABA, Gamma-aminobutyric acid, Piperidic acid

>  <Target> (2,187)
GABA Receptor

>  <Form> (2,187)
free base

>  <CAS> (2,187)
56-12-2

>  <URL> (2,187)
http://selleckchem.com/products/4-aminobutyric-acid.html

$$$$
S4702 Sarcosine.cdx
csChFnd80/07142514352D

  6  5  0  0  0  0  0  0  0  0999 V2000
    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
    1.2124    0.7000    0.0000 N   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
    3.6373    2.1000    0.0000 O   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
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,188)
8213

>  <Formula> (2,188)
C3H7NO2

>  <MolWeight> (2,188)
89.09318

>  <Cat> (2,188)
S4702

>  <Name> (2,188)
Sarcosine

>  <Synonyms> (2,188)
N-methylglycine, Sarcosinic acid, Methylaminoacetic acid, Methylglycine

>  <Target> (2,188)
Amino acid transporter,GlyT,NMDAR

>  <Form> (2,188)
free base

>  <CAS> (2,188)
107-97-1

>  <URL> (2,188)
http://selleckchem.com/products/sarcosine.html

$$$$
STO-609.cdx
csChFnd80/07142514352D

 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
    0.0000    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
    2.4249    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
    1.2124    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
    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    4.9000    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
    2.4249    7.0000    0.0000 N   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
    4.6777    7.2368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7159    8.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    9.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8548   10.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625   10.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    9.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   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
    4.8497    0.0000    0.0000 O   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
  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  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 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  2  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (2,189)
8216

>  <Formula> (2,189)
C19H10N2O3

>  <MolWeight> (2,189)
314.2943

>  <Cat> (2,189)
S8274

>  <Name> (2,189)
STO-609

>  <Synonyms> (2,189)
N/A

>  <Target> (2,189)
AMPK,Autophagy,CaMK

>  <Form> (2,189)
free base

>  <CAS> (2,189)
52029-86-4

>  <URL> (2,189)
http://selleckchem.com/products/sto-609.html

$$$$
TAK-659.cdx
csChFnd80/07142514352D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.2755    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    7.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    5.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    5.1513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    5.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    7.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    7.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495    9.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9572    9.4671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878    8.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    5.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.1513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.7513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8531    3.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.0513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9368    5.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.4679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    3.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    2.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184    7.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    7.9513    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    3.7513    0.0000 N   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
  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
  3 11  1  0  0  0  0
  5 12  1  0  0  0  0
 13 12  1  1  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
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 11  2  0  0  0  0
 21 23  1  0  0  0  0
 10 24  2  0  0  0  0
  6 25  1  0  0  0  0
 18 26  1  1  0  0  0
 22 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,190)
8224

>  <Formula> (2,190)
C17H22ClFN6O

>  <MolWeight> (2,190)
380.8475832

>  <Cat> (2,190)
S8442

>  <Name> (2,190)
TAK-659

>  <Synonyms> (2,190)
N/A

>  <Target> (2,190)
FLT3,Syk

>  <Form> (2,190)
hydrochloride

>  <CAS> (2,190)
1952251-28-3

>  <URL> (2,190)
http://selleckchem.com/products/tak-659.html

$$$$
S3631 (S)-Methylisothiourea sulfate.cdx
csChFnd80/07142514352D

  6  4  0  0  0  0  0  0  0  0999 V2000
    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 S   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
    1.2124    2.1000    0.0000 N   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
    5.4926    0.7480    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
A    6
?0.5H2SO4?
M  END
>  <Mol_ID> (2,191)
8227

>  <Formula> (2,191)
C2H6N2RS

>  <MolWeight> (2,191)
90.14744

>  <Cat> (2,191)
S3631

>  <Name> (2,191)
(S)-Methylisothiourea sulfate

>  <Synonyms> (2,191)
N/A

>  <Target> (2,191)
ROS

>  <Form> (2,191)
sulfate

>  <CAS> (2,191)
867-44-7

>  <URL> (2,191)
http://selleckchem.com/products/s-methylisothiourea-sulfate.html

$$$$
S3620 ¦Â-Glycerophosphate (sodium salt hydrate).cdx
csChFnd80/07142514352D

 17 11  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.6124    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
    3.6373    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.5124    0.0000 C   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
    4.8497    1.2124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2124    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   19.2304   15.6653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5082   15.6653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3693    5.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6471    5.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0915    5.9431    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
  2  4  1  0  0  0  0
  4  5  1  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  1  0  0  0  0
  6 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,192)
8228

>  <Formula> (2,192)
C3H17Na2O11P

>  <MolWeight> (2,192)
306.113781

>  <Cat> (2,192)
S3620

>  <Name> (2,192)
¦Â-Glycerophosphate sodium salt hydrate

>  <Synonyms> (2,192)
N/A

>  <Target> (2,192)
phosphatase

>  <Form> (2,192)
sodium salt hydrate

>  <CAS> (2,192)
13408-09-8

>  <URL> (2,192)
http://selleckchem.com/products/beta-glycerophosphate-sodium-salt-hydrate.html

$$$$
S5107 Flavin mononucleotide.cdx
csChFnd80/07142514352D

 32 33  0  0  0  0  0  0  0  0999 V2000
    9.2604    5.5987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0598    6.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4846    6.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2604    4.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0716    7.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8415    5.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4964    7.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6911    5.5782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0524    3.5013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2899    8.3986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8651    8.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6321    6.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7206    8.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9064    6.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0524    2.0987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8422    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6498    7.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4197    5.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9212    7.6679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7206    9.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1189    5.5629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8411    1.3994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2660    1.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374    8.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6281    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8411    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4159    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034    2.0999    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.9033    3.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9909    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    0.8874    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9115    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  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  2  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
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  1  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 21  2  0  0  0  0
 14 19  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  6  0  0  0
 17 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,193)
8244

>  <Formula> (2,193)
C17H20N4NaO9P

>  <MolWeight> (2,193)
478.325631

>  <Cat> (2,193)
S5107

>  <Name> (2,193)
Riboflavin phosphate sodium

>  <Synonyms> (2,193)
Flavin mononucleotide, riboflavin-5'-phosphate, FMN, Vitamin B2 Phosphate Sodium Salt

>  <Target> (2,193)
Others

>  <Form> (2,193)
phosphate sodium

>  <CAS> (2,193)
130-40-5

>  <URL> (2,193)
http://selleckchem.com/products/flavin-mononucleotide.html

$$$$
S4791 S-allyl-L-cysteine.cdx
csChFnd80/07142514352D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.0622    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  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    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
    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 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  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
  3  6  1  0  0  0  0
  3  7  2  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
M  END
>  <Mol_ID> (2,194)
8248

>  <Formula> (2,194)
C6H11NO2S

>  <MolWeight> (2,194)
161.22204

>  <Cat> (2,194)
S4791

>  <Name> (2,194)
S-allyl-L-cysteine

>  <Synonyms> (2,194)
S-Allylcysteine

>  <Target> (2,194)
Others

>  <Form> (2,194)
free base

>  <CAS> (2,194)
21593-77-1

>  <URL> (2,194)
http://selleckchem.com/products/s-allyl-l-cysteine.html

$$$$
S5124 DL-Citrulline.cdx
csChFnd80/07142514352D

 12 11  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
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  3  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    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 N   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
    1.2124    3.5000    0.0000 O   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 N   0  0  0  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
  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
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,195)
8249

>  <Formula> (2,195)
C6H13N3O3

>  <MolWeight> (2,195)
175.18572

>  <Cat> (2,195)
S5124

>  <Name> (2,195)
DL-Citrulline

>  <Synonyms> (2,195)
Citrulline

>  <Target> (2,195)
Others

>  <Form> (2,195)
free base

>  <CAS> (2,195)
627-77-0

>  <URL> (2,195)
http://selleckchem.com/products/dl-citrulline.html

$$$$
S4786 S-Methyl-L-cysteine.cdx
csChFnd80/07142514352D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  1  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   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
    4.8497    0.0000    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
  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
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,196)
8251

>  <Formula> (2,196)
C4H9NO2S

>  <MolWeight> (2,196)
135.18476

>  <Cat> (2,196)
S4786

>  <Name> (2,196)
S-Methyl-L-cysteine

>  <Synonyms> (2,196)
S-Methylcysteine

>  <Target> (2,196)
Others

>  <Form> (2,196)
free base

>  <CAS> (2,196)
1187-84-4

>  <URL> (2,196)
http://selleckchem.com/products/s-methyl-l-cysteine.html

$$$$
S5170 Coumarin 6.cdx
csChFnd80/07142514352D

 25 28  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
    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 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
    9.8458    6.2923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    4.3306    0.0000 S   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
    7.2746    2.1000    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
   11.2152    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    5.3710    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    7.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3152    5.3710    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    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3152    7.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152    6.5834    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 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
    1.2124    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
  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
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 11  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  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
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,197)
8253

>  <Formula> (2,197)
C20H18N2O2S

>  <MolWeight> (2,197)
350.43412

>  <Cat> (2,197)
S5170

>  <Name> (2,197)
Coumarin 6

>  <Synonyms> (2,197)
N/A

>  <Target> (2,197)
Others

>  <Form> (2,197)
free base

>  <CAS> (2,197)
38215-36-0

>  <URL> (2,197)
http://selleckchem.com/products/coumarin-6.html

$$$$
S3989 L-Hisidine.cdx
csChFnd80/07142514352D

 11 11  0  0  0  0  0  0  0  0999 V2000
    5.8529    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.2836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4282    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    2.2529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8529    3.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0654    1.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  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  2  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
  5  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,198)
8258

>  <Formula> (2,198)
C6H9N3O2

>  <MolWeight> (2,198)
155.15456

>  <Cat> (2,198)
S3989

>  <Name> (2,198)
L-?Histidine

>  <Synonyms> (2,198)
Glyoxaline-5-alanine

>  <Target> (2,198)
Others

>  <Form> (2,198)
free base

>  <CAS> (2,198)
71-00-1

>  <URL> (2,198)
https://www.selleckchem.com/products/l-histidine.html

$$$$
S4972 Choline Glycerophosphate.cdx
csChFnd80/07142514352D

 16 15  0  0  0  0  0  0  0  0999 V2000
    6.0541    1.0518    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    7.1558    1.8806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9380    1.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0976    0.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9765    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4494    1.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313    1.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5752    2.1877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5145    2.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8738    1.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3898    3.5840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    1.6866    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.9945    2.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3507    2.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582    0.4516    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
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  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
  8 11  1  6  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,199)
8267

>  <Formula> (2,199)
C8H20NO6P

>  <MolWeight> (2,199)
257.221261

>  <Cat> (2,199)
S4972

>  <Name> (2,199)
Choline Glycerophosphate

>  <Synonyms> (2,199)
Glycerophosphorylcholine

>  <Target> (2,199)
Others

>  <Form> (2,199)
Free Base

>  <CAS> (2,199)
28319-77-9

>  <URL> (2,199)
http://selleckchem.com/products/choline-glycerophosphate.html

$$$$
S5259 ¦Â-Nicotinamide Mononucleotide.cdx
csChFnd80/07142514352D

 22 23  0  0  0  0  0  0  0  0999 V2000
    4.8995    5.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8995    6.7878    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7437    4.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0049    4.5713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1198    7.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107    7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1715    3.2492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5883    3.2492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3357    5.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1180    8.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107    8.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480    2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4163    2.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9052    9.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3305    9.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557    2.2642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    8.8995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3305   10.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321    1.1321    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    0.3085    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642    0.3085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9557    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  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
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8 13  1  6  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  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 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,200)
8310

>  <Formula> (2,200)
C11H15N2O8P

>  <MolWeight> (2,200)
334.219161

>  <Cat> (2,200)
S5259

>  <Name> (2,200)
¦Â-Nicotinamide Mononucleotide

>  <Synonyms> (2,200)
¦Â-NM, NMN

>  <Target> (2,200)
Others

>  <Form> (2,200)
inner salt

>  <CAS> (2,200)
1094-61-7

>  <URL> (2,200)
http://selleckchem.com/products/beta-nicotinamide-mononucleotide.html

$$$$
S9345 Disodium 5'-Inosinate.cdx
csChFnd80/07142514352D

 25 25  0  0  0  0  0  0  0  0999 V2000
    9.1359    2.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5686    4.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8044    2.4641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2686    2.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9686    4.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8686    5.4406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6718    3.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3718    1.1326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4012    2.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6686    5.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5686    6.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5392    2.4641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9718    1.1326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1947    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9686    6.6531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0686    5.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077    2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1489    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166    4.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852    4.6988    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2537    5.1314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1525    3.3673    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0178    6.0302    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1404    6.0706    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3826    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  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  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  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
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,201)
8329

>  <Formula> (2,201)
C10H11N4Na2O8P

>  <MolWeight> (2,201)
392.169641

>  <Cat> (2,201)
S9345

>  <Name> (2,201)
Disodium 5'-Inosinate

>  <Target> (2,201)
Others

>  <Form> (2,201)
free base

>  <CAS> (2,201)
4691-65-0

>  <URL> (2,201)
https://www.selleckchem.com/products/disodium-5-Inosinate.html

$$$$
S9365 Disodium uridine-5'-monophosphate.cdx
csChFnd80/07142514352D

 23 22  0  0  0  0  0  0  0  0999 V2000
    7.7058    2.5118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0242    2.9829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6067    3.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3246    1.1608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1115    2.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2897    4.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4830    2.4830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9308    1.1420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1770    0.0502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4278    2.5527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8686    0.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5968    4.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    2.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1209    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6672    3.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8525    4.2810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9825    4.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259    4.7060    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1926    5.1331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021    3.3829    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9563    6.0494    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3844    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.0804    6.0619    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  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  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,202)
8330

>  <Formula> (2,202)
C9H11N2Na2O9P

>  <MolWeight> (2,202)
368.144941

>  <Cat> (2,202)
S9365

>  <Name> (2,202)
Disodium uridine-5'-monophosphate

>  <Target> (2,202)
Others

>  <Form> (2,202)
free base

>  <CAS> (2,202)
3387-36-8

>  <URL> (2,202)
https://www.selleckchem.com/products/disodium-uridine-5-monophosphate.html

$$$$
S9430 Tomatidine.cdx
csChFnd80/07142514352D

 37 41  0  0  0  0  0  0  0  0999 V2000
   10.7826    6.6746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5520    6.6746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7711    5.5680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7826    8.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9994    5.9737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5403    5.4928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3177    7.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7398    4.7859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9994    8.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2220    6.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3177    4.8034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7398    3.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2220    8.1580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3177    3.4128    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1011    5.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3177    6.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4213    8.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1011    2.8391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8845    4.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8845    3.4128    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1011    1.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675    2.7115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8845    0.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675    1.3385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4509    3.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675    3.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509    0.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341    2.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341    1.3385    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520    4.2585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6437    4.2585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3352    2.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1011    4.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8845    2.0742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6575    1.7613    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  6  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  6  0  0  0
  8 12  1  0  0  0  0
  8 32  1  6  0  0  0
  9 13  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  1  0  0  0
 12 14  1  0  0  0  0
 13 17  1  6  0  0  0
 14 18  1  0  0  0  0
 14 33  1  6  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 34  1  1  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  6  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 24 36  1  6  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
M  END
>  <Mol_ID> (2,203)
8332

>  <Formula> (2,203)
C27H46ClNO2

>  <MolWeight> (2,203)
452.11264

>  <Cat> (2,203)
S9430

>  <Name> (2,203)
Tomatidine Hydrochloride

>  <Target> (2,203)
Immunology & Inflammation related

>  <Form> (2,203)
Hydrochloride

>  <CAS> (2,203)
6192-62-7

>  <URL> (2,203)
https://www.selleckchem.com/products/tomatidine.html

$$$$
S9062 4-Hydroxyisoleucine.cdx
csChFnd80/07142514352D

 10  9  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    0.0000    0.0000 N   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
    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 C   0  0  3  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
    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    1.4000    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
  3  2  1  1  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
  4  7  1  6  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,204)
8341

>  <Formula> (2,204)
C6H13NO3

>  <MolWeight> (2,204)
147.17232

>  <Cat> (2,204)
S9062

>  <Name> (2,204)
4-Hydroxyisoleucine

>  <Synonyms> (2,204)
(2S, 3R)-2-Amino-4-hydroxy-3-methylpentanoic acid

>  <Target> (2,204)
Others

>  <Form> (2,204)
free base

>  <CAS> (2,204)
781658-23-9

>  <URL> (2,204)
https://www.selleckchem.com/products/4-hydroxyisoleucine.html

$$$$
S5591 Ectoine.cdx
csChFnd80/07142514352D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  1  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
    0.0000    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
    2.4249    0.7000    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    4.9000    0.0000 O   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
    1.2124    0.0000    0.0000 N   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  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  2  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
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,205)
8350

>  <Formula> (2,205)
C6H10N2O2

>  <MolWeight> (2,205)
142.1558

>  <Cat> (2,205)
S5591

>  <Name> (2,205)
Ectoine

>  <Synonyms> (2,205)
THP(B)

>  <Target> (2,205)
Others

>  <Form> (2,205)
free base

>  <CAS> (2,205)
96702-03-3

>  <URL> (2,205)
https://www.selleckchem.com/products/ectoine.html

$$$$

csChFnd80/07142514352D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.7912    1.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145    2.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2020    1.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003    2.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9057    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9057    2.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1987    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
  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  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,206)
8363

>  <Formula> (2,206)
C6H11NO2

>  <MolWeight> (2,206)
129.15704

>  <Cat> (2,206)
S5612

>  <Name> (2,206)
Isonipecotic acid

>  <Synonyms> (2,206)
4-Piperidinecarboxylic acid, 4-Carboxypiperidine, Hexahydroisonicotinic acid

>  <Target> (2,206)
GABA Receptor

>  <Form> (2,206)
Free Base

>  <CAS> (2,206)
498-94-2

>  <URL> (2,206)
http://www.selleckchem.com/products/isonipecotic-acid.html

$$$$

csChFnd80/07142514352D

 15 14  0  0  0  0  0  0  0  0999 V2000
    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 C   0  0  2  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
    2.4249    4.2000    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
    6.0622    6.3000    0.0000 O   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
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   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  1  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   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
    0.0000    4.2000    0.0000 N   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
  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  6  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  6  0  0  0
  9 10  1  0  0  0  0
  2  9  1  1  0  0  0
  5 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,207)
8369

>  <Formula> (2,207)
C8H15N3O4

>  <MolWeight> (2,207)
217.2224

>  <Cat> (2,207)
S5801

>  <Name> (2,207)
Ala-Gln

>  <Synonyms> (2,207)
l-alanyl-l-glutamine

>  <Target> (2,207)
Others

>  <Form> (2,207)
Free Base

>  <CAS> (2,207)
39537-23-0

>  <URL> (2,207)
http://www.selleckchem.com/products/ala-gln.html

$$$$

csChFnd80/07142514352D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.2019    2.1048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4143    1.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    3.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273    1.5518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6225    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4143    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414    3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  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
  4  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,208)
8373

>  <Formula> (2,208)
C5H9NO2

>  <MolWeight> (2,208)
115.13046

>  <Cat> (2,208)
S6016

>  <Name> (2,208)
D-Proline

>  <Synonyms> (2,208)
N/A

>  <Target> (2,208)
Others

>  <Form> (2,208)
free base

>  <CAS> (2,208)
344-25-2

>  <URL> (2,208)
http://www.selleck.cn/products/d-proline.html

$$$$

csChFnd80/07142514352D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4253    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    2.0915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    3.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    3.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    4.1930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2064    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
  5  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,209)
8374

>  <Formula> (2,209)
C5H7N3O

>  <MolWeight> (2,209)
125.12858

>  <Cat> (2,209)
S6021

>  <Name> (2,209)
5-Methylcytosine

>  <Synonyms> (2,209)
N/A

>  <Target> (2,209)
Others

>  <Form> (2,209)
free base

>  <CAS> (2,209)
554-01-8

>  <URL> (2,209)
http://www.selleck.cn/products/5-methylcytosine.html

$$$$

csChFnd80/07142514352D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2130    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    1.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3980    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    1.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    2.0970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2711    1.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    3.4987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4806    2.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2711    0.0000    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
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  6  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (2,210)
8376

>  <Formula> (2,210)
C9H10INO3

>  <MolWeight> (2,210)
307.08507

>  <Cat> (2,210)
S6044

>  <Name> (2,210)
H-Tyr(3-I)-OH

>  <Synonyms> (2,210)
3-Iodo-L-tyrosine

>  <Target> (2,210)
Hydroxylase

>  <Form> (2,210)
free base

>  <CAS> (2,210)
70-78-0

>  <URL> (2,210)
http://www.selleck.cn/products/h-tyr-3-I-oh.html

$$$$

csChFnd80/07142514352D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    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    4.2000    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
    1.2124    1.4000    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
    1.2124    5.6000    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
    4.8497    2.1000    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
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  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
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,211)
8377

>  <Formula> (2,211)
C8H16N2O3

>  <MolWeight> (2,211)
188.22424

>  <Cat> (2,211)
S6054

>  <Name> (2,211)
Glycyl-L-leucine

>  <Synonyms> (2,211)
N/A

>  <Target> (2,211)
Others

>  <Form> (2,211)
free base

>  <CAS> (2,211)
869-19-2

>  <URL> (2,211)
http://www.selleck.cn/products/glycyl-l-leucine.html

$$$$

csChFnd80/07142514352D

  7  6  0  0  0  0  0  0  0  0999 V2000
    3.6294    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    2.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.6989    0.0000 N   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
    1.2131    2.0902    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
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,212)
8378

>  <Formula> (2,212)
C4H9NO2

>  <MolWeight> (2,212)
103.11976

>  <Cat> (2,212)
S6056

>  <Name> (2,212)
N-Methylsarcosine

>  <Synonyms> (2,212)
N,N-Dimethylglycine, (Dimethylamino)acetic acid

>  <Target> (2,212)
Others

>  <Form> (2,212)
free base

>  <CAS> (2,212)
1118-68-9

>  <URL> (2,212)
http://www.selleck.cn/products/n-methylsarcosine.html

$$$$

csChFnd80/07142514352D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  3  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 N   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
    7.2746    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  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
    2.4249    1.4000    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
    1.2124    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    3.5000    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
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7  1  1  0  0  0  0
  8 10  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 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,213)
8379

>  <Formula> (2,213)
C9H11NO3

>  <MolWeight> (2,213)
181.18854

>  <Cat> (2,213)
S6061

>  <Name> (2,213)
DL-m-Tyrosine

>  <Synonyms> (2,213)
N/A

>  <Target> (2,213)
Others

>  <Form> (2,213)
free base

>  <CAS> (2,213)
775-06-4

>  <URL> (2,213)
http://www.selleck.cn/products/dl-m-tyrosine.html

$$$$

csChFnd80/07142514352D

 13 12  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 C   0  0  0  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
    6.0622    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
    8.4870    3.5000    0.0000 N   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
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    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  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   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
    1.2124    3.5000    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
  2  4  1  0  0  0  0
  2  5  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  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
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (2,214)
8381

>  <Formula> (2,214)
C8H16N2O3

>  <MolWeight> (2,214)
188.22424

>  <Cat> (2,214)
S6075

>  <Name> (2,214)
Nepsilon-Acetyl-L-lysine

>  <Synonyms> (2,214)
N/A

>  <Target> (2,214)
Others

>  <Form> (2,214)
free base

>  <CAS> (2,214)
692-04-6

>  <URL> (2,214)
http://www.selleck.cn/products/nepsilon-acetyl-l-lysine.html

$$$$

csChFnd80/07142514352D

 11 10  0  0  0  0  0  0  0  0999 V2000
    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
    7.2746    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
    8.4870    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
    9.6995    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    0.0000    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
    0.0000    0.7000    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
  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
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,215)
8382

>  <Formula> (2,215)
C8H17NO2

>  <MolWeight> (2,215)
159.22608

>  <Cat> (2,215)
S6082

>  <Name> (2,215)
8-Aminooctanoic acid

>  <Synonyms> (2,215)
N/A

>  <Target> (2,215)
Others

>  <Form> (2,215)
free base

>  <CAS> (2,215)
1002-57-9

>  <URL> (2,215)
http://www.selleck.cn/products/8-aminooctanoic-acid.html

$$$$

csChFnd80/07142514352D

 27 27  0  0  0  0  0  0  0  0999 V2000
   10.9523    6.2603    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    8.3674    5.5497    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    3.6428    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.1326    3.3893    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    3.0734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    4.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581    2.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1136    4.9218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    2.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3097    4.5220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5218    4.8497    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.7218    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6218    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7218    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6989    3.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3674    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9218    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2348    3.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6989    5.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    3.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6218    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1315    2.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0218    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9218    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0218    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7218    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  2  0  0  0  0
 13 24  2  0  0  0  0
 13 26  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 23  1  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,216)
8383

>  <Formula> (2,216)
C12H19ClN4O7P2S

>  <MolWeight> (2,216)
460.767382

>  <Cat> (2,216)
S6102

>  <Name> (2,216)
Thiamine pyrophosphate hydrochloride

>  <Synonyms> (2,216)
cocarboxylase hydrochloride

>  <Target> (2,216)
Vitamin

>  <Form> (2,216)
hydrochloride

>  <CAS> (2,216)
154-87-0

>  <URL> (2,216)
http://www.selleck.cn/products/thiamine-pyrophosphate-hydrochloride.html

$$$$

csChFnd80/07142514352D

 14 14  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  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
    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    1.4000    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 O   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
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  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  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
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,217)
8385

>  <Formula> (2,217)
C9H10ClNO3

>  <MolWeight> (2,217)
215.6336

>  <Cat> (2,217)
S6106

>  <Name> (2,217)
3-Chloro-L-tyrosine

>  <Synonyms> (2,217)
N/A

>  <Target> (2,217)
Peroxidases

>  <Form> (2,217)
free base

>  <CAS> (2,217)
7423-93-0

>  <URL> (2,217)
http://www.selleck.cn/products/3-chloro-l-tyrosine.html

$$$$

csChFnd80/07142514352D

 13 12  0  0  0  0  0  0  0  0999 V2000
    9.6995    1.4000    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
    8.4871    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  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  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    1.4000    0.0000 N   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    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  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  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
  9 11  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,218)
8386

>  <Formula> (2,218)
C7H16N4O2

>  <MolWeight> (2,218)
188.22754

>  <Cat> (2,218)
S6109

>  <Name> (2,218)
H-HoArg-OH

>  <Synonyms> (2,218)
L-homoarginine

>  <Target> (2,218)
phosphatase

>  <Form> (2,218)
free base

>  <CAS> (2,218)
156-86-5

>  <URL> (2,218)
http://www.selleck.cn/products/h-hoarg-oh.html

$$$$

csChFnd80/07142514352D

 12 11  0  0  0  0  0  0  0  0999 V2000
    4.8624    3.5075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8624    2.1075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    1.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760    3.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    5.6150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    3.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4488    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    4.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  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
  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
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,219)
8387

>  <Formula> (2,219)
C7H14N2O3

>  <MolWeight> (2,219)
174.19766

>  <Cat> (2,219)
S6116

>  <Name> (2,219)
N-Acetylornithine

>  <Synonyms> (2,219)
N/A

>  <Target> (2,219)
Others

>  <Form> (2,219)
free base

>  <CAS> (2,219)
6205-08-9

>  <URL> (2,219)
http://www.selleck.cn/products/n-acetylornithine.html

$$$$

csChFnd80/07142514352D

 12 11  0  0  0  0  0  0  0  0999 V2000
    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 N   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 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    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
    3.6373    0.0000    0.0000 O   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
    4.8497    3.5000    0.0000 C   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
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  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
  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  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,220)
8388

>  <Formula> (2,220)
C7H14N2O3

>  <MolWeight> (2,220)
174.19766

>  <Cat> (2,220)
S6120

>  <Name> (2,220)
Glycyl-L-valine

>  <Synonyms> (2,220)
H-Gly-Val-OH, Glycylvaline

>  <Target> (2,220)
Others

>  <Form> (2,220)
free base

>  <CAS> (2,220)
1963-21-9

>  <URL> (2,220)
http://www.selleck.cn/products/glycyl-l-valine.html

$$$$

csChFnd80/07142514352D

 13 12  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 C   0  0  0  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
    6.0622    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
    8.4870    3.5000    0.0000 N   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
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    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  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   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 N   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  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  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
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (2,221)
8389

>  <Formula> (2,221)
C7H15N3O3

>  <MolWeight> (2,221)
189.2123

>  <Cat> (2,221)
S6128

>  <Name> (2,221)
L-Homocitrulline

>  <Synonyms> (2,221)
N(6)-carbamoyl-L-lysine

>  <Target> (2,221)
Others

>  <Form> (2,221)
free base

>  <CAS> (2,221)
1190-49-4

>  <URL> (2,221)
http://www.selleck.cn/products/l-homocitrulline.html

$$$$

csChFnd80/07142514352D

  8  7  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
    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 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
    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  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    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  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
M  END
>  <Mol_ID> (2,222)
8390

>  <Formula> (2,222)
C3H5NO4

>  <MolWeight> (2,222)
119.0761

>  <Cat> (2,222)
S6129

>  <Name> (2,222)
Aminomalonic acid

>  <Synonyms> (2,222)
Aminomalonate, Aminopropanedioic acid

>  <Target> (2,222)
Others

>  <Form> (2,222)
free base

>  <CAS> (2,222)
1068-84-4

>  <URL> (2,222)
http://www.selleck.cn/products/aminomalonic-acid.html

$$$$

csChFnd80/07142514352D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5436    1.3466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2964    1.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    1.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7480    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8638    0.7932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2362    3.1354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  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  6  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  7  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
M  END
>  <Mol_ID> (2,223)
8391

>  <Formula> (2,223)
C7H12N2O3

>  <MolWeight> (2,223)
172.18178

>  <Cat> (2,223)
S6133

>  <Name> (2,223)
H-Gly-Pro-OH

>  <Synonyms> (2,223)
Glycyl proline, Glycyl-L-proline

>  <Target> (2,223)
Others

>  <Form> (2,223)
free base

>  <CAS> (2,223)
704-15-4

>  <URL> (2,223)
http://www.selleck.cn/products/h-gly-pro-oh.html

$$$$

csChFnd80/07142514352D

  7  6  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
    2.4249    1.4000    0.0000 C   0  0  3  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 C   0  0  0  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
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    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
  2  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,224)
8392

>  <Formula> (2,224)
C4H9NO2

>  <MolWeight> (2,224)
103.11976

>  <Cat> (2,224)
S6134

>  <Name> (2,224)
3-Aminoisobutyric acid

>  <Synonyms> (2,224)
3-Amino-2-methylpropanoic acid, 3-Aminoisobutyrate, ¦Â-aminoisobutyric acid

>  <Target> (2,224)
Others

>  <Form> (2,224)
free base

>  <CAS> (2,224)
144-90-1

>  <URL> (2,224)
http://www.selleck.cn/products/3-aminoisobutyric-acid.html

$$$$

csChFnd80/07142514352D

 10  9  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
    6.0622    1.4000    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
    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
    2.4249    2.1000    0.0000 N   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
    0.0000    2.1000    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
  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  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
M  END
>  <Mol_ID> (2,225)
8393

>  <Formula> (2,225)
C5H11N3O2

>  <MolWeight> (2,225)
145.15974

>  <Cat> (2,225)
S6137

>  <Name> (2,225)
4-Guanidinobutanoic acid

>  <Synonyms> (2,225)
4-Guanidinobutanoate, gamma-Guanidinobutyric acid, gamma-Guanidinobutanoate

>  <Target> (2,225)
Others

>  <Form> (2,225)
free base

>  <CAS> (2,225)
463-00-3

>  <URL> (2,225)
http://www.selleck.cn/products/4-guanidinobutanoic-acid.html

$$$$

csChFnd80/07142514352D

 17 17  0  0  0  0  0  0  0  0999 V2000
    9.5770    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3646    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1521    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9397    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7273    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9397    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7273    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9397    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2648    3.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1521    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9397    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9564    4.2459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790    1.9922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0548    2.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161    5.6251    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
  4  6  2  0  0  0  0
  7  5  1  1  0  0  0
  7  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 16 10  2  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,226)
8394

>  <Formula> (2,226)
C10H16N4O3

>  <MolWeight> (2,226)
240.25904

>  <Cat> (2,226)
S6141

>  <Name> (2,226)
Anserine

>  <Synonyms> (2,226)
¦Â-alanyl-N-methylhistidine

>  <Target> (2,226)
Others

>  <Form> (2,226)
free base

>  <CAS> (2,226)
584-85-0

>  <URL> (2,226)
http://www.selleck.cn/products/anserine.html

$$$$

csChFnd80/07142514352D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.4129    2.1100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6313    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    3.5100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    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
    6.0443    1.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    3.5100    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
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,227)
8395

>  <Formula> (2,227)
C6H13NO2

>  <MolWeight> (2,227)
131.17292

>  <Cat> (2,227)
S6142

>  <Name> (2,227)
3-Amino-4-methylpentanoic acid

>  <Synonyms> (2,227)
beta-Leucine, DL-Homovaline, DL-beta-leucine, beta-Aminoisocaproic acid

>  <Target> (2,227)
Others

>  <Form> (2,227)
free base

>  <CAS> (2,227)
5699-54-7

>  <URL> (2,227)
http://www.selleck.cn/products/3-amino-4-methylpentanoic-acid.html

$$$$

csChFnd80/07142514352D

 14 13  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    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
    2.4249    2.1000    0.0000 C   0  0  2  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 N   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 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
    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  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 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
  5  2  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
  5  8  1  0  0  0  0
  5  9  1  6  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,228)
8396

>  <Formula> (2,228)
C9H18N2O3

>  <MolWeight> (2,228)
202.25082

>  <Cat> (2,228)
S6153

>  <Name> (2,228)
L-Leucyl-L-alanine Hydrate

>  <Synonyms> (2,228)
H-Leu-Ala-OH

>  <Target> (2,228)
Others

>  <Form> (2,228)
Hydrate

>  <CAS> (2,228)
7298-84-2

>  <URL> (2,228)
http://www.selleck.cn/products/l-leucyl-l-alanine-hydrate.html

$$$$

csChFnd80/07142514352D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4016    1.4091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6077    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8259    1.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6118    3.4738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4026    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  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,229)
8399

>  <Formula> (2,229)
C4H9NO2

>  <MolWeight> (2,229)
103.11976

>  <Cat> (2,229)
S6203

>  <Name> (2,229)
H-Abu-OH

>  <Synonyms> (2,229)
2-Aminobutyric acid, 2-Aminobutanoic acid, Homoalanine, ¦Á-Aminobutanoic acid, Ethylglycine

>  <Target> (2,229)
Others

>  <Form> (2,229)
free base

>  <CAS> (2,229)
1492-24-6

>  <URL> (2,229)
http://www.selleck.cn/products/h-abu-oh.html

$$$$

csChFnd80/07142514352D

 10  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0070    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6200    0.0000    0.0000 K   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
  2  4  1  0  0  0  0
  2  5  2  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
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,230)
8400

>  <Formula> (2,230)
C5H7KO4

>  <MolWeight> (2,230)
170.20498

>  <Cat> (2,230)
S6222

>  <Name> (2,230)
Ethyl potassium malonate

>  <Synonyms> (2,230)
Potassium 3-ethoxy-3-oxopropanoate, Malonic Acid Monoethyl Ester Potassium Salt

>  <Target> (2,230)
Dehydrogenase

>  <Form> (2,230)
free base

>  <CAS> (2,230)
6148-64-7

>  <URL> (2,230)
http://www.selleck.cn/products/ethyl-potassium-malonate.html

$$$$

csChFnd80/07142514352D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4302    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337    0.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    2.7993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    2.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462    0.0201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8572    2.1052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    4.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    0.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644    2.8022    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
  5 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,231)
8402

>  <Formula> (2,231)
C6H7N3O2

>  <MolWeight> (2,231)
153.13868

>  <Cat> (2,231)
S6230

>  <Name> (2,231)
Methyl 3-aminopyrazine-2-carboxylate

>  <Synonyms> (2,231)
N/A

>  <Target> (2,231)
Others

>  <Form> (2,231)
free base

>  <CAS> (2,231)
16298-03-6

>  <URL> (2,231)
http://www.selleck.cn/products/methyl-3-aminopyrazine-2-carboxylate.html

$$$$

csChFnd80/07142514352D

  7  6  0  0  0  0  0  0  0  0999 V2000
    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
    0.5124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    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  1  0  0  0  0
  2  7  2  0  0  0  0
M  END
>  <Mol_ID> (2,232)
8404

>  <Formula> (2,232)
C4H9NO2

>  <MolWeight> (2,232)
103.11976

>  <Cat> (2,232)
S6270

>  <Name> (2,232)
2-Aminoisobutyric acid

>  <Synonyms> (2,232)
NSC-16590, 2-Methylalanine, H-Aib-OH

>  <Target> (2,232)
Fungal

>  <Form> (2,232)
free base

>  <CAS> (2,232)
62-57-7

>  <URL> (2,232)
http://www.selleck.cn/products/nsc-16590.html

$$$$

csChFnd80/07142514352D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 N   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    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
    6.0622    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
    1.2124    0.7000    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
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    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
  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
  5  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
M  END
>  <Mol_ID> (2,233)
8405

>  <Formula> (2,233)
C6H13NO4

>  <MolWeight> (2,233)
163.17172

>  <Cat> (2,233)
S6276

>  <Name> (2,233)
Bicine

>  <Synonyms> (2,233)
N,N-Bis(2-hydroxyethyl)glycine, Diethylolglycine, Diethanol glycine, Dihydroxyethylglycine

>  <Target> (2,233)
Others

>  <Form> (2,233)
free base

>  <CAS> (2,233)
150-25-4

>  <URL> (2,233)
http://www.selleck.cn/products/bicine.html

$$$$

csChFnd80/07142514352D

 23 19  0  0  0  0  0  0  0  0999 V2000
   10.2673    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6300    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0549    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4798    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2673    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6300    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8425    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0549    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6922    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4176    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8425    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9047    1.4000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.2052    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1171    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2047    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6047    2.6124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9927    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7803    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927    0.8876    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6927    3.3124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.8195    2.6791    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8860    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.8854    3.3652    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  6  2  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
  6 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  1  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,234)
8406

>  <Formula> (2,234)
C6H11Na3O12P2

>  <MolWeight> (2,234)
406.061172

>  <Cat> (2,234)
S6290

>  <Name> (2,234)
D-Fructose-1,6-diphosphate trisodium salt octahydrate

>  <Synonyms> (2,234)
FBP trisodium salt octahydrate

>  <Target> (2,234)
Others

>  <Form> (2,234)
trisodium salt octahydrate

>  <CAS> (2,234)
38099-82-0

>  <URL> (2,234)
http://www.selleck.cn/products/d-fructose-1-6-diphosphate-trisodium-salt-octahydrate.html

$$$$

csChFnd80/07142514352D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4221    2.1048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4362    3.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293    4.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114    3.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    1.4192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    1.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8428    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
  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
  1  7  1  1  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,235)
8407

>  <Formula> (2,235)
C6H11NO2

>  <MolWeight> (2,235)
129.15704

>  <Cat> (2,235)
S6302

>  <Name> (2,235)
L(-)-Pipecolinic acid

>  <Synonyms> (2,235)
L-Homoproline

>  <Target> (2,235)
Others

>  <Form> (2,235)
free base

>  <CAS> (2,235)
3105-95-1

>  <URL> (2,235)
http://www.selleck.cn/products/l-pipecolinic-acid.html

$$$$

csChFnd80/07142514352D

 26 26  0  0  0  0  0  0  0  0999 V2000
    3.5473    3.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760    4.1894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4109    4.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    1.9681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0095    3.7630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2372    5.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8371    5.5123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1381    3.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1276    1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1378    4.5930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4452    2.4370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9982    2.2102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2744    3.7754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8496    2.4421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6277    1.3005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6038    4.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6779    1.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6009    3.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9505    3.6054    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.3226    2.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5784    4.9551    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3002    3.9775    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5733    3.9488    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.4574    4.9638    0.0000 Na  0  3  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  2  1  6  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
  6  7  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  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
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 15 18  1  6  0  0  0
 15 16  1  0  0  0  0
 16 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,236)
8408

>  <Formula> (2,236)
C10H12N5Na2O8P

>  <MolWeight> (2,236)
407.184281

>  <Cat> (2,236)
S6306

>  <Name> (2,236)
Guanosine 5'-monophosphate disodium salt

>  <Synonyms> (2,236)
5'-Guanylic acid disodium salt, guanylic acid disodium salt, guanosine monophosphate disodium salt

>  <Target> (2,236)
Others

>  <Form> (2,236)
disodium salt

>  <CAS> (2,236)
5550-12-9

>  <URL> (2,236)
http://www.selleck.cn/products/guanosine-5-monophosphate-disodium-salt.html

$$$$

csChFnd80/07142514352D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4233    2.1001    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4233    3.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.4016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    2.1001    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
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,237)
8411

>  <Formula> (2,237)
C6H11NO2

>  <MolWeight> (2,237)
129.15704

>  <Cat> (2,237)
S6322

>  <Name> (2,237)
Pipecolic acid

>  <Synonyms> (2,237)
piperidine-2-carboxylic acid

>  <Target> (2,237)
Immunology & Inflammation related

>  <Form> (2,237)
free base

>  <CAS> (2,237)
535-75-1

>  <URL> (2,237)
http://www.selleck.cn/products/pipecolic-acid.html

$$$$

csChFnd80/07142514352D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.3235    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623    4.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1937    3.5940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6278    2.2579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8048    1.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0326    2.2579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8554    1.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4667    3.5939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3303    4.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7982    4.0265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9346    3.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0711    4.0264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6348    5.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3422    6.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7397    6.5897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6435    7.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2326    7.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284    6.5804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2318    5.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4673    3.6473    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    0.1603    4.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7743    3.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9656    2.3403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690    4.9543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    6.0423    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760    6.9233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2070    7.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  1  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  1  0  0  0  0
 14 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
 13 19  2  0  0  0  0
 10 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  2 22  1  0  0  0  0
A    1
?xNa?
M  END
>  <Mol_ID> (2,238)
8412

>  <Formula> (2,238)
C10H15N5O10P2R

>  <MolWeight> (2,238)
427.201122

>  <Cat> (2,238)
S6325

>  <Name> (2,238)
Adenosine 5¡ä-diphosphate sodium salt

>  <Synonyms> (2,238)
Adenosine diphosphate sodium salt, ADP sodium salt, Adenosine 5¡ä-pyrophosphate sodium salt, Adenosine pyrophosphate sodium salt

>  <Target> (2,238)
Others

>  <Form> (2,238)
sodium salt

>  <CAS> (2,238)
20398-34-9

>  <URL> (2,238)
http://www.selleck.cn/products/adenosine-5-diphosphate-sodium-salt.html

$$$$

csChFnd80/07142514352D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  1  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
    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 N   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
    3.6373    3.5000    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
  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  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,239)
8413

>  <Formula> (2,239)
C4H9NO2

>  <MolWeight> (2,239)
103.11976

>  <Cat> (2,239)
S6330

>  <Name> (2,239)
D(-)-2-Aminobutyric acid

>  <Synonyms> (2,239)
N/A

>  <Target> (2,239)
Others

>  <Form> (2,239)
free base

>  <CAS> (2,239)
2623-91-8

>  <URL> (2,239)
http://www.selleck.cn/products/d-2-aminobutyric-acid.html

$$$$

csChFnd80/07142514352D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  3  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    2.1000    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
    1.2124    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
    0.0000    2.1000    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
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,240)
8414

>  <Formula> (2,240)
C5H11NO2

>  <MolWeight> (2,240)
117.14634

>  <Cat> (2,240)
S6334

>  <Name> (2,240)
DL-Norvaline

>  <Synonyms> (2,240)
2-Aminopentanoic acid, H-DL-Nva-OH, 2-Aminovaleric acid, ¦Á-Aminopentanoic acid

>  <Target> (2,240)
Arginase

>  <Form> (2,240)
free base

>  <CAS> (2,240)
760-78-1

>  <URL> (2,240)
http://www.selleck.cn/products/dl-norvaline.html

$$$$

csChFnd80/07142514352D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 P   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
    0.0000    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 O   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
    6.0622    1.2124    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
  2  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
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,241)
8423

>  <Formula> (2,241)
C2H8NO4P

>  <MolWeight> (2,241)
141.062981

>  <Cat> (2,241)
S6483

>  <Name> (2,241)
O-Phosphoethanolamine

>  <Synonyms> (2,241)
N/A

>  <Target> (2,241)
Others

>  <Form> (2,241)
Free Base

>  <CAS> (2,241)
1071-23-4

>  <URL> (2,241)
http://www.selleck.cn/products/o-phosphoethanolamine.html

$$$$

csChFnd80/07142514352D

 35 36  0  0  0  0  0  0  0  0999 V2000
   13.7317    5.1915    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    4.6186    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.5442    6.5794    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4827    6.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9445    5.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9087    6.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4573    5.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0059    4.6118    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.3114    6.4658    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.1518    3.9172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5772    4.3054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5683    2.9055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3515    2.2132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1435    2.9209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9046    4.7235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3693    5.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8902    2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524    4.3208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8650    2.2195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7144    3.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646    0.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5861    5.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028    0.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8445    0.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0437    5.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8847    3.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726    3.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3181    4.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408    2.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    0.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3604    3.6132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1238    1.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7072    1.5172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
 16  4  1  6  0  0  0
 19  5  1  1  0  0  0
  6 26  2  0  0  0  0
  7 30  1  0  0  0  0
  8 32  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  1  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 20 25  1  0  0  0  0
 20 27  1  1  0  0  0
 20 28  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 31 32  1  0  0  0  0
 14 33  1  1  0  0  0
 15 34  1  6  0  0  0
 13 35  1  6  0  0  0
M  END
>  <Mol_ID> (2,242)
9809

>  <Formula> (2,242)
C21H27Na2O8P

>  <MolWeight> (2,242)
484.387581

>  <Cat> (2,242)
S5961

>  <Name> (2,242)
Prednisolone disodium phosphate

>  <Synonyms> (2,242)
Hydeltrasol, Prednisolone 21-phosphate disodium

>  <Target> (2,242)
Anti-infection

>  <Form> (2,242)
Phosphate

>  <CAS> (2,242)
125-02-0

>  <URL> (2,242)
http://www.selleckchem.com/products/prednisolone-disodium-phosphate.html

$$$$

csChFnd80/07142514352D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    7.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    7.0655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    0.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923    2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7624    0.1306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950    0.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1740    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3066    1.2069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1602    2.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8813    3.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7487    2.3458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2929    3.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4255    4.2451    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
  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 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 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 14  2  0  0  0  0
 17 19  1  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 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  3  0  0  0  0
M  END
>  <Mol_ID> (2,243)
9810

>  <Formula> (2,243)
C18H19N7O2

>  <MolWeight> (2,243)
365.38916

>  <Cat> (2,243)
S6385

>  <Name> (2,243)
Prexasertib (LY2606368)

>  <Synonyms> (2,243)
ACR 368

>  <Target> (2,243)
Chk,S6 Kinase

>  <Form> (2,243)
Free base

>  <CAS> (2,243)
1234015-52-1

>  <URL> (2,243)
http://www.selleckchem.com/products/prexasertib-ly2606368.html

$$$$

csChFnd80/07142514352D

 14 12  0  0  0  0  0  0  0  0999 V2000
    2.4264    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527    0.6988    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    3.3518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6384    4.0482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2133    4.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    1.9501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527    3.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    5.4515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    5.4515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672    4.0482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527    1.9501    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
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  1  0  0  0
  6  9  1  0  0  0  0
  6 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
M  END
>  <Mol_ID> (2,244)
9811

>  <Formula> (2,244)
C6H13NO6S

>  <MolWeight> (2,244)
227.23552

>  <Cat> (2,244)
E0178

>  <Name> (2,244)
Cysteamine bitartrate

>  <Synonyms> (2,244)
Mercaptamine bitartrate

>  <Target> (2,244)
Others

>  <Form> (2,244)
Bitartrate

>  <CAS> (2,244)
27761-19-9

>  <URL> (2,244)
http://www.selleckchem.com/products/cysteamine-bitartrate.html

$$$$

csChFnd80/07142514352D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1963    3.5646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7963    3.5646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3636    2.2332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4963    1.4103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    2.2332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9762    4.6933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0163    4.6933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    1.8020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2468    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3276    2.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9456    0.5057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9824    1.4392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7061    4.1035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7356    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  1  0  0  0
  1  7  1  1  0  0  0
  3  8  1  6  0  0  0
  5  9  1  6  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
  8 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,245)
9812

>  <Formula> (2,245)
C9H13N3O6

>  <MolWeight> (2,245)
259.21602

>  <Cat> (2,245)
S0833

>  <Name> (2,245)
EIDD-1931

>  <Synonyms> (2,245)
Beta-d-N4-hydroxycytidine, ¦Â-d-N4-hydroxycytidine, NHC

>  <Target> (2,245)
COVID-19,SARS-CoV

>  <Form> (2,245)
Free base

>  <CAS> (2,245)
3258-02-4

>  <URL> (2,245)
http://www.selleckchem.com/products/eidd-1931.html

$$$$

csChFnd80/07142514352D

 23 25  0  0  0  0  0  0  0  0999 V2000
    6.1569    4.2482    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0988    2.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    2.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    0.0484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5816    8.4479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    2.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3693    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3693    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (2,246)
9813

>  <Formula> (2,246)
C18H20N2O2S

>  <MolWeight> (2,246)
328.4286

>  <Cat> (2,246)
S3406

>  <Name> (2,246)
LDN-192960

>  <Synonyms> (2,246)
N/A

>  <Target> (2,246)
DYRK,Haspin Kinase

>  <Form> (2,246)
Free base

>  <CAS> (2,246)
184582-62-5

>  <URL> (2,246)
http://www.selleckchem.com/products/ldn-192960.html

$$$$

csChFnd80/07142514352D

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>  <Mol_ID> (2,247)
9832

>  <Formula> (2,247)
C24H29ClN6O3

>  <MolWeight> (2,247)
484.97846

>  <Cat> (2,247)
S6937

>  <Name> (2,247)
BI-3802

>  <Synonyms> (2,247)
N/A

>  <Target> (2,247)
Bcl-6

>  <Form> (2,247)
Free base

>  <CAS> (2,247)
2166387-65-9

>  <URL> (2,247)
http://www.selleckchem.com/products/bi-3802.html

$$$$

csChFnd80/07142514352D

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>  <Mol_ID> (2,248)
9834

>  <Formula> (2,248)
C18H24N2O4S

>  <MolWeight> (2,248)
364.45916

>  <Cat> (2,248)
S9464

>  <Name> (2,248)
Tranylcypromine Sulfate

>  <Synonyms> (2,248)
Parnate

>  <Target> (2,248)
MAO

>  <Form> (2,248)
Sulfate

>  <CAS> (2,248)
13492-01-8

>  <URL> (2,248)
http://www.selleckchem.com/products/tranylcypromine-sulfate.html

$$$$

csChFnd80/07142514352D

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>  <Mol_ID> (2,249)
9835

>  <Formula> (2,249)
C21H21FN6O3

>  <MolWeight> (2,249)
424.4282432

>  <Cat> (2,249)
S9826

>  <Name> (2,249)
TPX-0046

>  <Synonyms> (2,249)
N/A

>  <Target> (2,249)
c-RET,Src

>  <Form> (2,249)
Free base

>  <CAS> (2,249)
2359650-19-2

>  <URL> (2,249)
http://www.selleckchem.com/products/tpx-0046.html

$$$$

csChFnd80/07142514352D

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M  END
>  <Mol_ID> (2,250)
9836

>  <Formula> (2,250)
C23H20N4O3S3

>  <MolWeight> (2,250)
496.6249

>  <Cat> (2,250)
E0033

>  <Name> (2,250)
IWP-4

>  <Synonyms> (2,250)
N/A

>  <Target> (2,250)
Wnt/beta-catenin

>  <Form> (2,250)
Free base

>  <CAS> (2,250)
686772-17-8

>  <URL> (2,250)
http://www.selleckchem.com/products/iwp-4.html

$$$$

csChFnd80/07142514352D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,251)
9837

>  <Formula> (2,251)
C24H29N5O2

>  <MolWeight> (2,251)
419.51936

>  <Cat> (2,251)
E1155

>  <Name> (2,251)
HS-276

>  <Synonyms> (2,251)
N/A

>  <Target> (2,251)
TAK1

>  <Form> (2,251)
Free base

>  <CAS> (2,251)
2767422-72-8

>  <URL> (2,251)
http://www.selleckchem.com/products/hs-276.html

$$$$

csChFnd80/07142514352D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,252)
9839

>  <Formula> (2,252)
C20H18N6O3

>  <MolWeight> (2,252)
390.39532

>  <Cat> (2,252)
E2818

>  <Name> (2,252)
MARK4 inhibitor 1

>  <Target> (2,252)
AMPK

>  <Form> (2,252)
Free base

>  <CAS> (2,252)
2271081-58-2

>  <URL> (2,252)
http://www.selleckchem.com/products/mark4-inhibitor-1.html

$$$$

csChFnd80/07142514352D

 34 35  0  0  0  0  0  0  0  0999 V2000
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 27  5  1  6  0  0  0
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M  END
>  <Mol_ID> (2,253)
9841

>  <Formula> (2,253)
C20H23CaN7O6

>  <MolWeight> (2,253)
497.51792

>  <Cat> (2,253)
S5264

>  <Name> (2,253)
L-5-Methyltetrahydrofolate calcium

>  <Synonyms> (2,253)
L-5-MTHF-Ca

>  <Target> (2,253)
Others

>  <Form> (2,253)
Calcium salt

>  <CAS> (2,253)
151533-22-1

>  <URL> (2,253)
http://www.selleckchem.com/products/l-5-methyltetrahydrofolate-calcium.html

$$$$

csChFnd80/07142514352D

  9  8  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,254)
9842

>  <Formula> (2,254)
C4H9N3O2

>  <MolWeight> (2,254)
131.13316

>  <Cat> (2,254)
E1223

>  <Name> (2,254)
RGX-202

>  <Target> (2,254)
Apoptosis related

>  <Form> (2,254)
Free base

>  <CAS> (2,254)
353-09-3

>  <URL> (2,254)
https://www.selleckchem.com/products/rgx-202.html

$$$$
