untitled.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (1)
4

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>  <MolWeight> (1)
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>  <Name> (1)
Axitinib (AG 013736)

>  <Synonyms> (1)
AG 013736

>  <Target> (1)
c-Kit,PDGFR,VEGFR

>  <Form> (1)
free base

>  <CAS> (1)
319460-85-0

>  <URL> (1)
http://selleckchem.com/products/Axitinib.html

$$$$
untitled.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (2)
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C19H25BN4O4

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S1013

>  <Name> (2)
Bortezomib (PS-341)

>  <Synonyms> (2)
Velcade, LDP-341, MLM341, NSC 681239,PS-341

>  <Target> (2)
Autophagy,Cathepsin B,Cysteine Protease,ERK,NF-¦ÊB,Proteasome

>  <Form> (2)
Free Base

>  <CAS> (2)
179324-69-7

>  <URL> (2)
http://selleckchem.com/products/Bortezomib.html

$$$$
Dasatinib.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (3)
12

>  <Formula> (3)
C22H26ClN7O2S

>  <MolWeight> (3)
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S1021

>  <Name> (3)
Dasatinib (BMS-354825)

>  <Synonyms> (3)
BMS-354825

>  <Target> (3)
Apoptosis related,Autophagy,Bcr-Abl,c-Kit,Src

>  <Form> (3)
free base

>  <CAS> (3)
302962-49-8

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

$$$$

csChFnd80/07312315032D

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>  <Mol_ID> (4)
14

>  <Formula> (4)
C21H21FN6O

>  <MolWeight> (4)
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>  <Cat> (4)
S1018

>  <Name> (4)
Dovitinib (TKI-258)

>  <Synonyms> (4)
CHIR-258

>  <Target> (4)
c-Kit,FGFR,FLT3,PDGFR,VEGFR

>  <Form> (4)
Citrate

>  <CAS> (4)
405169-16-6

>  <URL> (4)
http://selleckchem.com/products/CHIR-258.html

$$$$
Imatinib Mesylate.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (5)
16

>  <Formula> (5)
C30H35N7O4S

>  <MolWeight> (5)
589.7084

>  <Cat> (5)
S1026

>  <Name> (5)
Imatinib (STI571) Mesylate

>  <Synonyms> (5)
Gleevec, Glivec, CGP-57148B,STI571

>  <Target> (5)
Autophagy,Bcr-Abl,c-Kit,PDGFR

>  <Form> (5)
Mesylate

>  <CAS> (5)
220127-57-1

>  <URL> (5)
http://selleckchem.com/products/Imatinib-Mesylate.html

$$$$
Motesanib Diphosphate(AMG-706).cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (6)
20

>  <Formula> (6)
C22H29N5O9P2

>  <MolWeight> (6)
569.441282

>  <Cat> (6)
S1032

>  <Name> (6)
Motesanib Diphosphate (AMG-706)

>  <Synonyms> (6)
N/A

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

>  <Form> (6)
Diphosphate

>  <CAS> (6)
857876-30-3

>  <URL> (6)
http://selleckchem.com/products/Motesanib-Diphosphate.html

$$$$
untitled.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (7)
22

>  <Formula> (7)
C21H24ClN7O2S

>  <MolWeight> (7)
473.97896

>  <Cat> (7)
S1035

>  <Name> (7)
Pazopanib HCl (GW786034 HCl)

>  <Synonyms> (7)
GW786034 HCl

>  <Target> (7)
Autophagy,c-Kit,CSF-1R,FGFR,PDGFR,VEGFR

>  <Form> (7)
Hydrochloride

>  <CAS> (7)
635702-64-6

>  <URL> (7)
http://selleckchem.com/products/Pazopanib-Hydrochloride.html

$$$$
untitled.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (8)
23

>  <Formula> (8)
C16H14F3IN2O4

>  <MolWeight> (8)
482.1930396

>  <Cat> (8)
S1036

>  <Name> (8)
Mirdametinib (PD0325901)

>  <Synonyms> (8)
N/A

>  <Target> (8)
MEK

>  <Form> (8)
free base

>  <CAS> (8)
391210-10-9

>  <URL> (8)
http://selleckchem.com/products/PD-0325901.html

$$$$
1.cdx
csChFnd80/07312315032D

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 26  7  1  0  0  0  0
M  END
>  <Mol_ID> (9)
26

>  <Formula> (9)
C19H16N4O3

>  <MolWeight> (9)
348.35534

>  <Cat> (9)
S1038

>  <Name> (9)
PI-103

>  <Synonyms> (9)
N/A

>  <Target> (9)
Apoptosis related,Autophagy,DNA-PK,mTOR,PI3K

>  <Form> (9)
free base

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

>  <URL> (9)
http://selleckchem.com/products/PI-103.html

$$$$
RAPAMYCIN.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (10)
27

>  <Formula> (10)
C51H79NO13

>  <MolWeight> (10)
914.17186

>  <Cat> (10)
S1039

>  <Name> (10)
Rapamycin (AY-22989)

>  <Synonyms> (10)
Rapamune, Sirolimus, NSC-2260804,AY-22989

>  <Target> (10)
Antineoplastic and Immunosuppressive Antibiotics,Autophagy,mTOR

>  <Form> (10)
free base

>  <CAS> (10)
53123-88-9

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

$$$$

csChFnd80/07312315032D

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M  END
>  <Mol_ID> (11)
30

>  <Formula> (11)
C26H33FN4O7

>  <MolWeight> (11)
532.5612232

>  <Cat> (11)
S1042

>  <Name> (11)
Sunitinib (SU11248) malate

>  <Synonyms> (11)
N/A

>  <Target> (11)
Apoptosis related,c-Kit,IRE1,Mitophagy,PDGFR,VEGFR

>  <Form> (11)
Malate

>  <CAS> (11)
341031-54-7

>  <URL> (11)
http://selleckchem.com/products/Sunitinib-Malate-(Sutent).html

$$$$
vorinostat.cdx
csChFnd80/07312315032D

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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7364    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (12)
31

>  <Formula> (12)
C14H20N2O3

>  <MolWeight> (12)
264.3202

>  <Cat> (12)
S1047

>  <Name> (12)
Vorinostat (SAHA)

>  <Synonyms> (12)
SAHA,MK0683, Suberoylanilide hydroxamic acid, Zolinza

>  <Target> (12)
Autophagy,HDAC,HPV

>  <Form> (12)
free base

>  <CAS> (12)
149647-78-9

>  <URL> (12)
http://selleckchem.com/products/Vorinostat-saha.html

$$$$
Y-27632 2HCL.cdx
csChFnd80/07312315032D

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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
csChFnd80/07312315032D

 27 28  0  0  0  0  0  0  0  0999 V2000
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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

$$$$
untitled.cdx
csChFnd80/07312315032D

 39 45  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (15)
36

>  <Formula> (15)
C32H29N5O2

>  <MolWeight> (15)
515.60496

>  <Cat> (15)
S1055

>  <Name> (15)
Enzastaurin (LY317615)

>  <Synonyms> (15)
N/A

>  <Target> (15)
PKC

>  <Form> (15)
free base

>  <CAS> (15)
170364-57-5

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

$$$$
untitled.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (16)
40

>  <Formula> (16)
C28H30N6OS

>  <MolWeight> (16)
498.6424

>  <Cat> (16)
S1064

>  <Name> (16)
Masitinib (AB1010)

>  <Synonyms> (16)
N/A

>  <Target> (16)
c-Kit,PDGFR

>  <Form> (16)
free base

>  <CAS> (16)
790299-79-5

>  <URL> (16)
http://selleckchem.com/products/Masitinib-(AB1010).html

$$$$
untitled.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (17)
41

>  <Formula> (17)
C23H27N7O3S2

>  <MolWeight> (17)
513.63558

>  <Cat> (17)
S1065

>  <Name> (17)
Pictilisib (GDC-0941)

>  <Synonyms> (17)
RG7321

>  <Target> (17)
Apoptosis related,Autophagy,PI3K

>  <Form> (17)
free base

>  <CAS> (17)
957054-30-7

>  <URL> (17)
http://selleckchem.com/products/GDC-0941.html

$$$$
untitled.cdx
csChFnd80/07312315032D

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 29 24  1  0  0  0  0
M  END
>  <Mol_ID> (18)
42

>  <Formula> (18)
C22H16N4O3

>  <MolWeight> (18)
384.38744

>  <Cat> (18)
S1067

>  <Name> (18)
SB431542

>  <Synonyms> (18)
N/A

>  <Target> (18)
TGF-beta/Smad

>  <Form> (18)
free base

>  <CAS> (18)
301836-41-9

>  <URL> (18)
http://selleckchem.com/products/SB-431542.html

$$$$
1.cdx
csChFnd80/07312315032D

 30 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (19)
44

>  <Formula> (19)
C19H21F2N7O2

>  <MolWeight> (19)
417.4125464

>  <Cat> (19)
S1072

>  <Name> (19)
ZSTK474

>  <Synonyms> (19)
N/A

>  <Target> (19)
PI3K

>  <Form> (19)
free base

>  <CAS> (19)
475110-96-4

>  <URL> (19)
http://selleckchem.com/products/ZSTK474.html

$$$$
1.cdx
csChFnd80/07312315032D

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    3.3969    3.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5238    1.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5575    2.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4009    8.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9507    2.6368    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8904    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  2  0  0  0  0
 12 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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  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> (20)
45

>  <Formula> (20)
C19H12Cl2N2O2

>  <MolWeight> (20)
371.21678

>  <Cat> (20)
S1075

>  <Name> (20)
SB216763

>  <Synonyms> (20)
N/A

>  <Target> (20)
Autophagy,GSK-3

>  <Form> (20)
free base

>  <CAS> (20)
280744-09-4

>  <URL> (20)
http://selleckchem.com/products/SB-216763.html

$$$$
SB203580.cdx
csChFnd80/07312315032D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.3750    7.2305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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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
  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> (21)
46

>  <Formula> (21)
C21H16FN3OS

>  <MolWeight> (21)
377.4346432

>  <Cat> (21)
S1076

>  <Name> (21)
Adezmapimod (SB203580)

>  <Synonyms> (21)
RWJ 64809, PB 203580

>  <Target> (21)
Mitophagy,p38 MAPK

>  <Form> (21)
Free Base

>  <CAS> (21)
152121-47-6

>  <URL> (21)
http://selleckchem.com/products/SB-203580.html

$$$$
1.cdx
csChFnd80/07312315032D

 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
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    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   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
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   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> (22)
47

>  <Formula> (22)
C20H14FN3O

>  <MolWeight> (22)
331.3430632

>  <Cat> (22)
S1077

>  <Name> (22)
SB202190 (FHPI)

>  <Synonyms> (22)
N/A

>  <Target> (22)
Apoptosis related,Autophagy,Ferroptosis,p38 MAPK

>  <Form> (22)
free base

>  <CAS> (22)
152121-30-7

>  <URL> (22)
http://selleckchem.com/products/SB-202190.html

$$$$
untitled.cdx
csChFnd80/07312315032D

 27 29  0  0  0  0  0  0  0  0999 V2000
    3.6331    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.0100    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
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  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
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 22 16  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (23)
50

>  <Formula> (23)
C19H14Cl2N2O3S

>  <MolWeight> (23)
421.29706

>  <Cat> (23)
S1082

>  <Name> (23)
Vismodegib (GDC-0449)

>  <Synonyms> (23)
GDC-0449

>  <Target> (23)
Hedgehog/Smoothened

>  <Form> (23)
free base

>  <CAS> (23)
879085-55-9

>  <URL> (23)
http://selleckchem.com/products/GDC-0449.html

$$$$
untitled.cdx
csChFnd80/07312315032D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    4.1976    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  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
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 10 17  2  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 23  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
>  <Mol_ID> (24)
66

>  <Formula> (24)
C19H17NO3

>  <MolWeight> (24)
307.34318

>  <Cat> (24)
S1105

>  <Name> (24)
LY294002

>  <Synonyms> (24)
SF 1101, NSC 697286

>  <Target> (24)
Apoptosis related,Autophagy,Casein Kinase,DNA-PK,PI3K

>  <Form> (24)
free base

>  <CAS> (24)
154447-36-6

>  <URL> (24)
http://selleckchem.com/products/LY294002.html

$$$$
Everolimus.cdx
csChFnd80/07312315032D

 68 71  0  0  0  0  0  0  0  0999 V2000
    2.9726   19.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7816   20.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575   17.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7485   16.8168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334   15.5449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (25)
74

>  <Formula> (25)
C53H83NO14

>  <MolWeight> (25)
958.22442

>  <Cat> (25)
S1120

>  <Name> (25)
Everolimus (RAD001)

>  <Synonyms> (25)
RAD001,SDZ-RAD, Afinitor

>  <Target> (25)
Apoptosis related,Autophagy,FKBP,mTOR

>  <Form> (25)
free base

>  <CAS> (25)
159351-69-6

>  <URL> (25)
http://selleckchem.com/products/Everolimus(RAD001).html

$$$$
AT9283.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (26)
81

>  <Formula> (26)
C19H23N7O2

>  <MolWeight> (26)
381.43162

>  <Cat> (26)
S1134

>  <Name> (26)
AT9283

>  <Synonyms> (26)
N/A

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

>  <Form> (26)
free base

>  <CAS> (26)
896466-04-9

>  <URL> (26)
http://selleckchem.com/products/AT9283.html

$$$$
untitled.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (27)
83

>  <Formula> (27)
C31H43N3O8

>  <MolWeight> (27)
585.68842

>  <Cat> (27)
S1141

>  <Name> (27)
Tanespimycin (17-AAG)

>  <Synonyms> (27)
CP127374, NSC-330507, KOS 953

>  <Target> (27)
Apoptosis related,Autophagy,HSP (HSP90),Mitophagy

>  <Form> (27)
free base

>  <CAS> (27)
75747-14-7

>  <URL> (27)
http://selleckchem.com/products/17-AAG(Geldanamycin).html

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NSC 74859

>  <Target> (28)
STAT

>  <Form> (28)
free base

>  <CAS> (28)
501919-59-1

>  <URL> (28)
http://selleckchem.com/products/S31-201.html

$$$$
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>  <Formula> (29)
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>  <MolWeight> (29)
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S1169

>  <Name> (29)
TGX-221

>  <Synonyms> (29)
N/A

>  <Target> (29)
PI3K

>  <Form> (29)
free base

>  <CAS> (29)
663619-89-4

>  <URL> (29)
http://selleckchem.com/products/TGX-221.html

$$$$
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>  <Synonyms> (30)
N/A

>  <Target> (30)
E3 Ligase ,p53

>  <Form> (30)
free base

>  <CAS> (30)
881202-45-5

>  <URL> (30)
http://selleckchem.com/products/JNJ-26854165.html

$$$$

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>  <Mol_ID> (31)
105

>  <Formula> (31)
C16H13NO3

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>  <Cat> (31)
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PD98059

>  <Synonyms> (31)
N/A

>  <Target> (31)
AhR,MEK

>  <Form> (31)
free base

>  <CAS> (31)
167869-21-8

>  <URL> (31)
http://selleckchem.com/products/PD-98059.html

$$$$
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>  <Mol_ID> (32)
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>  <Formula> (32)
C14H11F3N2OS

>  <MolWeight> (32)
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>  <Cat> (32)
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>  <Name> (32)
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>  <Synonyms> (32)
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>  <Target> (32)
PARP,Wnt/beta-catenin

>  <Form> (32)
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>  <CAS> (32)
284028-89-3

>  <URL> (32)
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KRN-951

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c-Kit,PDGFR,VEGFR

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free base

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475108-18-0

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OSI-930.cdx
csChFnd80/07312315032D

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130

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c-Kit,CSF-1R,VEGFR

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free base

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728033-96-3

>  <URL> (34)
http://selleckchem.com/products/OSI-930.html

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KU-0063794.cdx
csChFnd80/07312315032D

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>  <Synonyms> (35)
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>  <Target> (35)
mTOR

>  <Form> (35)
free base

>  <CAS> (35)
938440-64-3

>  <URL> (35)
http://selleckchem.com/products/KU-0063794.html

$$$$
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 33 28  1  0  0  0  0
 12 34  2  0  0  0  0
M  END
>  <Mol_ID> (36)
135

>  <Formula> (36)
C28H28ClNO4S

>  <MolWeight> (36)
510.04422

>  <Cat> (36)
S1227

>  <Name> (36)
Raloxifene HCl

>  <Synonyms> (36)
LY156758 (Keoxifene) HCl

>  <Target> (36)
Estrogen/progestogen Receptor

>  <Form> (36)
Hydrochloride

>  <CAS> (36)
82640-04-8

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

$$$$
Fludara (Fludarabine Phosphate).cdx
csChFnd80/07312315032D

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 16 12  1  0  0  0  0
 12  7  1  6  0  0  0
 15 17  1  6  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 14 24  1  1  0  0  0
 19 20  1  0  0  0  0
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 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (37)
136

>  <Formula> (37)
C10H13FN5O7P

>  <MolWeight> (37)
365.2116842

>  <Cat> (37)
S1229

>  <Name> (37)
Fludarabine Phosphate

>  <Synonyms> (37)
F-ara-A (NSC 312887) Phosphate

>  <Target> (37)
DNA/RNA Synthesis

>  <Form> (37)
Phosphate

>  <CAS> (37)
75607-67-9

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

$$$$
2-Methoxyestradiol.cdx
csChFnd80/07312315032D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (38)
138

>  <Formula> (38)
C19H26O3

>  <MolWeight> (38)
302.40794

>  <Cat> (38)
S1233

>  <Name> (38)
2-Methoxyestradiol (2-MeOE2)

>  <Synonyms> (38)
NSC 659853, 2-ME2

>  <Target> (38)
Apoptosis related,Autophagy,HIF,Microtubule Associated

>  <Form> (38)
free base

>  <CAS> (38)
362-07-2

>  <URL> (38)
http://selleckchem.com/products/2-Methoxyestradiol(2ME2).html

$$$$
MP-470.cdx
csChFnd80/07312315032D

 32 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (39)
142

>  <Formula> (39)
C23H21N5O3S

>  <MolWeight> (39)
447.50954

>  <Cat> (39)
S1244

>  <Name> (39)
Amuvatinib (MP-470)

>  <Synonyms> (39)
HPK 56

>  <Target> (39)
Apoptosis related,c-Kit,c-Met,c-RET,FLT3,PDGFR,RAD51

>  <Form> (39)
free base

>  <CAS> (39)
850879-09-3

>  <URL> (39)
http://selleckchem.com/products/MP-470.html

$$$$
BMS-708163.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (40)
154

>  <Formula> (40)
C20H17ClF4N4O4S

>  <MolWeight> (40)
520.8849928

>  <Cat> (40)
S1262

>  <Name> (40)
Avagacestat (BMS-708163)

>  <Synonyms> (40)
N/A

>  <Target> (40)
Beta Amyloid,Notch,Secretase

>  <Form> (40)
free base

>  <CAS> (40)
1146699-66-2

>  <URL> (40)
http://selleckchem.com/products/BMS-708163.html

$$$$
PD173074.cdx
csChFnd80/07312315032D

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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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M  END
>  <Mol_ID> (41)
155

>  <Formula> (41)
C28H41N7O3

>  <MolWeight> (41)
523.67024

>  <Cat> (41)
S1264

>  <Name> (41)
PD173074

>  <Synonyms> (41)
N/A

>  <Target> (41)
Apoptosis related,FGFR,VEGFR

>  <Form> (41)
free base

>  <CAS> (41)
219580-11-7

>  <URL> (41)
http://selleckchem.com/products/PD-173074.html

$$$$
WYE-354.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (42)
156

>  <Formula> (42)
C24H29N7O5

>  <MolWeight> (42)
495.53096

>  <Cat> (42)
S1266

>  <Name> (42)
WYE-354

>  <Synonyms> (42)
N/A

>  <Target> (42)
mTOR

>  <Form> (42)
free base

>  <CAS> (42)
1062169-56-5

>  <URL> (42)
http://selleckchem.com/products/WYE-354.html

$$$$
Nicotinamide.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (43)
186

>  <Formula> (43)
C6H6N2O

>  <MolWeight> (43)
122.12464

>  <Cat> (43)
S1899

>  <Name> (43)
Nicotinamide (NSC 13128)

>  <Synonyms> (43)
Niacinamide, Vitamin PP, Nicotinic acid amide, Vitamin B3, NSC 27452,NSC 13128

>  <Target> (43)
Sirtuin

>  <Form> (43)
free base

>  <CAS> (43)
98-92-0

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

$$$$
Fluoxetine hydrochloride.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (44)
219

>  <Formula> (44)
C17H19ClF3NO

>  <MolWeight> (44)
345.7870696

>  <Cat> (44)
S1333

>  <Name> (44)
Fluoxetine (Lilly 110140) HCl

>  <Synonyms> (44)
Prozac, Sarafem,LY-110140

>  <Target> (44)
5-HT Receptor

>  <Form> (44)
Hydrochloride

>  <CAS> (44)
56296-78-7

>  <URL> (44)
http://selleckchem.com/products/Fluoxetine-hydrochloride.html

$$$$
Gatifloxacin.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (45)
221

>  <Formula> (45)
C19H22FN3O4

>  <MolWeight> (45)
375.3940832

>  <Cat> (45)
S1340

>  <Name> (45)
Gatifloxacin

>  <Synonyms> (45)
AM-1155, CG5501, BMS-206584

>  <Target> (45)
Topoisomerase

>  <Form> (45)
free base

>  <CAS> (45)
112811-59-3

>  <URL> (45)
http://selleckchem.com/products/Gatifloxacin.html

$$$$
TG100-115.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (46)
225

>  <Formula> (46)
C18H14N6O2

>  <MolWeight> (46)
346.34276

>  <Cat> (46)
S1352

>  <Name> (46)
TG100-115

>  <Synonyms> (46)
N/A

>  <Target> (46)
PI3K

>  <Form> (46)
free base

>  <CAS> (46)
677297-51-7

>  <URL> (46)
http://selleckchem.com/products/TG100-115.html

$$$$
ON-01910.cdx
csChFnd80/07312315032D

 32 32  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  2  9  1  0  0  0  0
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>  <Mol_ID> (47)
230

>  <Formula> (47)
C21H24NNaO8S

>  <MolWeight> (47)
473.47193

>  <Cat> (47)
S1362

>  <Name> (47)
Rigosertib (ON-01910)

>  <Synonyms> (47)
N/A

>  <Target> (47)
Akt,Apoptosis related,PI3K,PLK

>  <Form> (47)
Sodium Salt

>  <CAS> (47)
1225497-78-8

>  <URL> (47)
http://selleckchem.com/products/ON-01910.html

$$$$
KI8751.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (48)
231

>  <Formula> (48)
C24H18F3N3O4

>  <MolWeight> (48)
469.4126296

>  <Cat> (48)
S1363

>  <Name> (48)
Ki8751

>  <Synonyms> (48)
N/A

>  <Target> (48)
c-Kit,PDGFR,VEGFR

>  <Form> (48)
free base

>  <CAS> (48)
228559-41-9

>  <URL> (48)
http://selleckchem.com/products/Ki8751.html

$$$$
resveratrol.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (49)
249

>  <Formula> (49)
C14H12O3

>  <MolWeight> (49)
228.24328

>  <Cat> (49)
S1396

>  <Name> (49)
Resveratrol (SRT501)

>  <Synonyms> (49)
trans-Resveratrol,SRT501

>  <Target> (49)
AMPK,Apoptosis related,Autophagy,COX,ERK,I¦ÊB/IKK,JNK,Lipoxygenase,Mitophagy,Sirtuin,Src,STAT

>  <Form> (49)
free base

>  <CAS> (49)
501-36-0

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

$$$$
Rolipram.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (50)
265

>  <Formula> (50)
C16H21NO3

>  <MolWeight> (50)
275.34284

>  <Cat> (50)
S1430

>  <Name> (50)
Rolipram (ZK-62711)

>  <Synonyms> (50)
ZK-62711, SB 95952

>  <Target> (50)
PDE

>  <Form> (50)
free base

>  <CAS> (50)
61413-54-5

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

$$$$
Thiazovivin.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (51)
282

>  <Formula> (51)
C15H13N5OS

>  <MolWeight> (51)
311.36162

>  <Cat> (51)
S1459

>  <Name> (51)
Thiazovivin

>  <Synonyms> (51)
N/A

>  <Target> (51)
ROCK

>  <Form> (51)
free base

>  <CAS> (51)
1226056-71-8

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

$$$$
sp600125.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (52)
283

>  <Formula> (52)
C14H8N2O

>  <MolWeight> (52)
220.22612

>  <Cat> (52)
S1460

>  <Name> (52)
SP600125

>  <Synonyms> (52)
Nsc75890

>  <Target> (52)
Apoptosis related,Aurora Kinase,Autophagy,FLT3,JNK,Serine/threonin kinase,Trk receptor

>  <Form> (52)
free base

>  <CAS> (52)
129-56-6

>  <URL> (52)
http://selleckchem.com/products/SP600125.html

$$$$
Calcitriol .cdx
csChFnd80/07312315032D

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>  <Mol_ID> (53)
285

>  <Formula> (53)
C27H44O3

>  <MolWeight> (53)
416.63646

>  <Cat> (53)
S1466

>  <Name> (53)
Calcitriol (RO215535)

>  <Synonyms> (53)
RO215535, Topitriol, 1,25-Dihydroxyvitamin D3

>  <Target> (53)
Vitamin

>  <Form> (53)
Free Base

>  <CAS> (53)
32222-06-3

>  <URL> (53)
http://selleckchem.com/products/Calcitriol-(Rocaltrol).html

$$$$
GSK429286A.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (54)
292

>  <Formula> (54)
C21H16F4N4O2

>  <MolWeight> (54)
432.3709528

>  <Cat> (54)
S1474

>  <Name> (54)
GSK429286A

>  <Synonyms> (54)
RHO-15

>  <Target> (54)
ROCK

>  <Form> (54)
free base

>  <CAS> (54)
864082-47-3

>  <URL> (54)
http://selleckchem.com/products/GSK429286A.html

$$$$
SB525334.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (55)
294

>  <Formula> (55)
C21H21N5

>  <MolWeight> (55)
343.42494

>  <Cat> (55)
S1476

>  <Name> (55)
SB525334

>  <Synonyms> (55)
N/A

>  <Target> (55)
TGF-beta/Smad

>  <Form> (55)
free base

>  <CAS> (55)
356559-20-1

>  <URL> (55)
http://selleckchem.com/products/SB-525334.html

$$$$

csChFnd80/07312315032D

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M  END
>  <Mol_ID> (56)
304

>  <Formula> (56)
C14H16ClN3O4S2

>  <MolWeight> (56)
389.87754

>  <Cat> (56)
S1489

>  <Name> (56)
PIK-93

>  <Synonyms> (56)
N/A

>  <Target> (56)
PI4K

>  <Form> (56)
free base

>  <CAS> (56)
593960-11-3

>  <URL> (56)
http://selleckchem.com/products/PIK-93.html

$$$$
Fludarabine.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (57)
306

>  <Formula> (57)
C10H12FN5O4

>  <MolWeight> (57)
285.2317832

>  <Cat> (57)
S1491

>  <Name> (57)
Fludarabine (NSC 118218)

>  <Synonyms> (57)
FaraA, Fludarabinum, NSC 118218

>  <Target> (57)
Apoptosis related,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite,STAT

>  <Form> (57)
Free Base

>  <CAS> (57)
21679-14-1

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

$$$$
P529.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (58)
314

>  <Formula> (58)
C24H22O6

>  <MolWeight> (58)
406.42788

>  <Cat> (58)
S2238

>  <Name> (58)
Palomid 529 (P529)

>  <Synonyms> (58)
SG 00529

>  <Target> (58)
mTOR

>  <Form> (58)
free base

>  <CAS> (58)
914913-88-5

>  <URL> (58)
http://selleckchem.com/products/Palomid-529-P529.html

$$$$
XL-765.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (59)
315

>  <Formula> (59)
C31H29N5O6S

>  <MolWeight> (59)
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>  <Cat> (59)
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>  <Name> (59)
Voxtalisib (XL765) Analogue

>  <Synonyms> (59)
SAR245409

>  <Target> (59)
mTOR,PI3K

>  <Form> (59)
free base

>  <CAS> (59)
1349796-36-6

>  <URL> (59)
http://selleckchem.com/products/XL765(SAR245409).html

$$$$
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csChFnd80/07312315032D

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>  <Mol_ID> (60)
316

>  <Formula> (60)
C16H17Cl2N5O2

>  <MolWeight> (60)
382.24448

>  <Cat> (60)
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>  <Name> (60)
AT7519

>  <Synonyms> (60)
N/A

>  <Target> (60)
Apoptosis related,CDK,GSK-3

>  <Form> (60)
Free Base

>  <CAS> (60)
844442-38-2

>  <URL> (60)
http://selleckchem.com/products/AT7519.html

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BIX02189.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (61)
323

>  <Formula> (61)
C27H28N4O2

>  <MolWeight> (61)
440.53682

>  <Cat> (61)
S1531

>  <Name> (61)
BIX 02189

>  <Synonyms> (61)
N/A

>  <Target> (61)
ERK,MEK

>  <Form> (61)
free base

>  <CAS> (61)
1094614-85-3

>  <URL> (61)
http://selleckchem.com/products/BIX-02189.html

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336

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>  <MolWeight> (62)
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>  <Cat> (62)
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>  <Name> (62)
AZD8055

>  <Synonyms> (62)
N/A

>  <Target> (62)
Apoptosis related,Autophagy,mTOR

>  <Form> (62)
free base

>  <CAS> (62)
1009298-09-2

>  <URL> (62)
http://selleckchem.com/products/AZD8055.html

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M  END
>  <Mol_ID> (63)
338

>  <Formula> (63)
C20H31N3O2S2

>  <MolWeight> (63)
409.60904

>  <Cat> (63)
S1556

>  <Name> (63)
PHT-427

>  <Synonyms> (63)
CS-0223

>  <Target> (63)
Akt,PDPK1

>  <Form> (63)
free base

>  <CAS> (63)
1191951-57-1

>  <URL> (63)
http://selleckchem.com/products/PHT-427.html

$$$$
AT7867.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (64)
341

>  <Formula> (64)
C20H20ClN3

>  <MolWeight> (64)
337.8459

>  <Cat> (64)
S1558

>  <Name> (64)
AT7867

>  <Synonyms> (64)
N/A

>  <Target> (64)
Akt,S6 Kinase

>  <Form> (64)
free base

>  <CAS> (64)
857531-00-1

>  <URL> (64)
http://selleckchem.com/products/AT7867.html

$$$$
Fasudil HCl.cdx
csChFnd80/07312315032D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (65)
349

>  <Formula> (65)
C14H18ClN3O2S

>  <MolWeight> (65)
327.82962

>  <Cat> (65)
S1573

>  <Name> (65)
Fasudil (HA-1077) HCl

>  <Synonyms> (65)
AT-877,HA-1077 HCl

>  <Target> (65)
Autophagy,Calcium Channel,MLCK,PKA,PKC,PKG,Rho,ROCK

>  <Form> (65)
Hydrochloride

>  <CAS> (65)
105628-07-7

>  <URL> (65)
http://selleckchem.com/products/Fasudil-HCl(HA-1077).html

$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/07312315032D

 39 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (66)
350

>  <Formula> (66)
C31H37N5O3

>  <MolWeight> (66)
527.65718

>  <Cat> (66)
S1574

>  <Name> (66)
Doramapimod (BIRB 796)

>  <Synonyms> (66)
N/A

>  <Target> (66)
JNK,p38 MAPK,Raf,Src

>  <Form> (66)
free base

>  <CAS> (66)
285983-48-4

>  <URL> (66)
http://selleckchem.com/products/BIRB-796-(Doramapimod).html

$$$$
Semagacestat.cdx
csChFnd80/07312315032D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (67)
355

>  <Formula> (67)
C19H27N3O4

>  <MolWeight> (67)
361.43538

>  <Cat> (67)
S1594

>  <Name> (67)
Semagacestat (LY450139)

>  <Synonyms> (67)
N/A

>  <Target> (67)
Beta Amyloid,Notch,Secretase

>  <Form> (67)
free base

>  <CAS> (67)
425386-60-3

>  <URL> (67)
http://selleckchem.com/products/Semagacestat(LY450139).html

$$$$

csChFnd80/07312315032D

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    5.2249   -9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2829  -11.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8580   -6.9975    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167   -6.9975    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373   -5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249   -4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125   -5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5618  -11.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4986  -10.7217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7985   -9.5092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4292   -9.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8861  -10.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4153  -12.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8024  -12.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6603  -11.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1311   -9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7440   -9.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926   -8.3950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4926   -8.3950    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
  6 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
  9 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 17 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 17  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
M  END
>  <Mol_ID> (68)
357

>  <Formula> (68)
C27H30Cl2F2N6O

>  <MolWeight> (68)
563.4695064

>  <Cat> (68)
S2686

>  <Name> (68)
NVP-BSK805 2HCl

>  <Synonyms> (68)
BSK805

>  <Target> (68)
JAK

>  <Form> (68)
HCl

>  <CAS> (68)
1092499-93-8 (free base)

>  <URL> (68)
http://selleckchem.com/products/nvp-bsk805.html

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/07312315032D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.4122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8059    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2040    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5096    5.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8610    5.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 14 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
 23 24  1  0  0  0  0
 19 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 19  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  9 33  1  1  0  0  0
 11 34  1  6  0  0  0
M  END
>  <Mol_ID> (69)
365

>  <Formula> (69)
C29H35NO2

>  <MolWeight> (69)
429.5937

>  <Cat> (69)
S2606

>  <Name> (69)
Mifepristone (RU486)

>  <Synonyms> (69)
RU486, C-1073, RU 38486, RU-486, Mifegyne

>  <Target> (69)
Apoptosis related,Autophagy,Bcl-2,Estrogen/progestogen Receptor,Glucocorticoid Receptor

>  <Form> (69)
free base

>  <CAS> (69)
84371-65-3

>  <URL> (69)
http://selleckchem.com/products/Mifepristone(Mifeprex).html

$$$$
ACETADOTE (acetylcysteine).cdx
csChFnd80/07312315032D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    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
    6.0580    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    3.0851    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  2  0  0  0  0
  4 11  1  6  0  0  0
M  END
>  <Mol_ID> (70)
371

>  <Formula> (70)
C5H9NO3S

>  <MolWeight> (70)
163.19486

>  <Cat> (70)
S1623

>  <Name> (70)
Acetylcysteine (N-acetylcysteine)

>  <Synonyms> (70)
N-acetylcysteine

>  <Target> (70)
Antiviral,Apoptosis related,Ferroptosis,NF-¦ÊB,ROS,TNF-alpha

>  <Form> (70)
free base

>  <CAS> (70)
616-91-1

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

$$$$
Artemisinin.cdx
csChFnd80/07312315032D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.3912    4.5588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0912    3.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    3.1377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5019    4.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3973    5.4860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2405    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027    5.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7632    3.4825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9200    4.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8153    5.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540    6.2747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3973    6.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4497    7.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871    1.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1249    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1512    2.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9757    2.7825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3636    1.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037    5.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560    4.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4857    2.1478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  5 12  1  6  0  0  0
 11 13  1  6  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  1  0  0  0  0
  8 17  1  6  0  0  0
 16 18  1  1  0  0  0
 15 19  2  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  6  0  0  0
 21 22  1  0  0  0  0
  4 22  1  6  0  0  0
  3 23  1  1  0  0  0
M  END
>  <Mol_ID> (71)
387

>  <Formula> (71)
C15H22O5

>  <MolWeight> (71)
282.33218

>  <Cat> (71)
S1282

>  <Name> (71)
Artemisinin

>  <Synonyms> (71)
Qinghaosu,Artemisinine,Coartem,NSC 369397

>  <Target> (71)
ADC Cytotoxin,Anti-infection

>  <Form> (71)
free base

>  <CAS> (71)
63968-64-9

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

$$$$
Artesunate.cdx
csChFnd80/07312315032D

 30 33  0  0  0  0  0  0  0  0999 V2000
   11.5918    3.4838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2242    3.1843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7998    1.8501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7430    0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1106    1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5350    2.4491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2103    4.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6140    6.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2519    6.3299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1497    5.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1374    4.0667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9903    3.4191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9026    2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7698    3.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3454    2.4331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2886    1.3985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7352    0.4516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1951    5.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2589    4.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9535    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9586    4.8220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2239    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    2.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1873    0.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    2.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027    2.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    4.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  1 12  1  6  0  0  0
  6 13  1  6  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  3  1  0  0  0  0
  3 17  1  6  0  0  0
  9 18  1  0  0  0  0
  2 19  1  6  0  0  0
 18 19  1  0  0  0  0
  9 20  1  1  0  0  0
 11 21  1  1  0  0  0
 16 22  1  1  0  0  0
 15 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (72)
388

>  <Formula> (72)
C19H28O8

>  <MolWeight> (72)
384.42082

>  <Cat> (72)
S2265

>  <Name> (72)
Artesunate (WR-256283)

>  <Synonyms> (72)
WR-256283

>  <Target> (72)
ADC Cytotoxin,STAT

>  <Form> (72)
free base

>  <CAS> (72)
88495-63-0

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

$$$$
ATRALIN (tretinoin).cdx
csChFnd80/07312315032D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
M  END
>  <Mol_ID> (73)
393

>  <Formula> (73)
C20H28O2

>  <MolWeight> (73)
300.43512

>  <Cat> (73)
S1653

>  <Name> (73)
Tretinoin (NSC 122758)

>  <Synonyms> (73)
Retinoic acid, All-trans Retinoic Acid, ATRA, Vitamin A acid, Vesanoid, Airol, Renova, Atralin, Retin-A, Avita, Stieva-A,NSC 122758

>  <Target> (73)
Retinoid Receptor

>  <Form> (73)
free base

>  <CAS> (73)
302-79-4

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

$$$$
EZETIMIBE (ezetimibe).cdx
csChFnd80/07312315032D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4837    1.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 11  1  0  0  0  0
  8 15  1  1  0  0  0
 11 10  1  6  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 14 24  1  1  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (74)
395

>  <Formula> (74)
C24H21F2NO3

>  <MolWeight> (74)
409.4252464

>  <Cat> (74)
S1655

>  <Name> (74)
Ezetimibe (SCH-58235)

>  <Synonyms> (74)
SCH-58235

>  <Target> (74)
LDL

>  <Form> (74)
free base

>  <CAS> (74)
163222-33-1

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

$$$$
APRISO (mesalamine).cdx
csChFnd80/07312315032D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (75)
407

>  <Formula> (75)
C7H7NO3

>  <MolWeight> (75)
153.13538

>  <Cat> (75)
S1681

>  <Name> (75)
Mesalamine (5-ASA)

>  <Synonyms> (75)
5-Aminosalicylic acid, 5-ASA, Mesalazine, Apriso, Asacol, Pentasa, Canasa

>  <Target> (75)
Immunology & Inflammation related,I¦ÊB/IKK

>  <Form> (75)
free base

>  <CAS> (75)
89-57-6

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

$$$$
INDOCIN (indomethacin).cdx
csChFnd80/07312315032D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3957    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9686    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9021    2.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3997    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    6.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9686    6.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9054    5.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2748    6.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7074    7.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7706    8.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4012    8.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704    7.5727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0720    7.6982    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 17 24  2  0  0  0  0
 21 25  1  0  0  0  0
M  END
>  <Mol_ID> (76)
431

>  <Formula> (76)
C19H16ClNO4

>  <MolWeight> (76)
357.78764

>  <Cat> (76)
S1723

>  <Name> (76)
Indomethacin (NSC-77541)

>  <Synonyms> (76)
Indometacin,NSC-77541

>  <Target> (76)
COX

>  <Form> (76)
free base

>  <CAS> (76)
53-86-1

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

$$$$
MINTEZOL (thiabendazole).cdx
csChFnd80/07312315032D

 14 16  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756    2.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1756    3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388    4.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599    4.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450    4.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776    5.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    6.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6714    6.1885    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  6  2  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
M  END
>  <Mol_ID> (77)
440

>  <Formula> (77)
C10H7N3S

>  <MolWeight> (77)
201.24768

>  <Cat> (77)
S1739

>  <Name> (77)
Thiabendazole

>  <Synonyms> (77)
N/A

>  <Target> (77)
P450 (e.g. CYP17)

>  <Form> (77)
free base

>  <CAS> (77)
148-79-8

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

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/07312315032D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.7390    7.6619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3867    7.2996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3134    5.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    5.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5015    6.4878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2390    8.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947    6.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    8.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815    4.0522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539    1.7099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962    2.3376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440    3.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  5  7  1  1  0  0  0
  2  8  1  6  0  0  0
  4  9  1  6  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (78)
456

>  <Formula> (78)
C8H12N4O5

>  <MolWeight> (78)
244.20468

>  <Cat> (78)
S1782

>  <Name> (78)
Azacitidine (5-Azacytidine)

>  <Synonyms> (78)
5-AzaC,Ladakamycin, AZA,5-Aza, CC-486,NSC 102816,5-Azacytidine

>  <Target> (78)
Autophagy,DNA Methyltransferase,Nucleoside Analog/Antimetabolite

>  <Form> (78)
free base

>  <CAS> (78)
320-67-2

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

$$$$
clemastine fumarate.cdx
csChFnd80/07312315032D

 32 33  0  0  0  0  0  0  0  0999 V2000
    8.2569    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2569    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    6.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    6.4325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8404    4.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9368    4.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0386    2.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    5.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547    6.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672    7.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7754    6.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836    7.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918    6.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    7.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672    8.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918    5.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
  8 17  1  1  0  0  0
  8 18  1  6  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 13 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  2  0  0  0  0
 29 32  2  0  0  0  0
M  END
>  <Mol_ID> (79)
476

>  <Formula> (79)
C25H30ClNO5

>  <MolWeight> (79)
459.9624

>  <Cat> (79)
S1847

>  <Name> (79)
Clemastine (HS-592) fumarate

>  <Synonyms> (79)
HS-592 fumarate, Meclastine fumarate

>  <Target> (79)
Autophagy,Histamine Receptor,mTOR

>  <Form> (79)
Fumarate

>  <CAS> (79)
14976-57-9

>  <URL> (79)
http://selleckchem.com/products/Clemastine-Fumarate.html

$$$$
Methylthiouracil.cdx
csChFnd80/07312315032D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 N   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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 S   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
  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
  3  7  2  0  0  0  0
  1  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (80)
478

>  <Formula> (80)
C5H6N2OS

>  <MolWeight> (80)
142.17894

>  <Cat> (80)
S3138

>  <Name> (80)
Methylthiouracil

>  <Synonyms> (80)
NSC-193526, NSC-9378,MTU

>  <Target> (80)
ERK,Interleukins,NF-¦ÊB,TNF-alpha

>  <Form> (80)
free base

>  <CAS> (80)
56-04-2

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

$$$$
Metformin hydrochloride.cdx
csChFnd80/07312315032D

 10  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8140    1.9976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  2  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (81)
483

>  <Formula> (81)
C4H12ClN5

>  <MolWeight> (81)
165.62458

>  <Cat> (81)
S1950

>  <Name> (81)
Metformin HCl

>  <Synonyms> (81)
1,1-Dimethylbiguanide HCl

>  <Target> (81)
Autophagy,Carbohydrate Metabolism,JNK,Mitophagy,p38 MAPK

>  <Form> (81)
Hydrochloride

>  <CAS> (81)
1115-70-4

>  <URL> (81)
http://selleckchem.com/products/Metformin-hydrochloride(Glucophage).html

$$$$
Miconazole nitrate.cdx
csChFnd80/07312315032D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  3  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
    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
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    4.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    5.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0991    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.5248    1.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7373    3.7139    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
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 12 19  2  0  0  0  0
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 23 12  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  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
M  END
>  <Mol_ID> (82)
485

>  <Formula> (82)
C18H15Cl4N3O4

>  <MolWeight> (82)
479.1414

>  <Cat> (82)
S1956

>  <Name> (82)
Miconazole Nitrate

>  <Synonyms> (82)
NSC 169434 Nitrate

>  <Target> (82)
Fungal

>  <Form> (82)
Nitrate

>  <CAS> (82)
22832-87-7

>  <URL> (82)
http://selleckchem.com/products/Miconazole-nitrate.html

$$$$
Silibinin.cdx
csChFnd80/07312315032D

 35 39  0  0  0  0  0  0  0  0999 V2000
    6.0538    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1159    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3284    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3284    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7532    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 31  1  1  0  0  0
 31 32  1  0  0  0  0
 14 33  2  0  0  0  0
 18 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
>  <Mol_ID> (83)
500

>  <Formula> (83)
C25H22O10

>  <MolWeight> (83)
482.43618

>  <Cat> (83)
S2357

>  <Name> (83)
Silibinin (NSC 651520)

>  <Synonyms> (83)
Silybin, Silibinin A, Silymarin I, Flavobin

>  <Target> (83)
Others

>  <Form> (83)
free base

>  <CAS> (83)
22888-70-6

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

$$$$
Sinomenine.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (84)
502

>  <Formula> (84)
C19H23NO4

>  <MolWeight> (84)
329.39022

>  <Cat> (84)
S2359

>  <Name> (84)
Sinomenine

>  <Synonyms> (84)
Cucoline, Kukoline

>  <Target> (84)
Immunology & Inflammation related

>  <Form> (84)
free base

>  <CAS> (84)
115-53-7

>  <URL> (84)
http://selleckchem.com/products/Sinomenine(Cucoline).html

$$$$
Tangeretin.cdx
csChFnd80/07312315032D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (85)
504

>  <Formula> (85)
C20H20O7

>  <MolWeight> (85)
372.3686

>  <Cat> (85)
S2363

>  <Name> (85)
Tangeretin

>  <Synonyms> (85)
Tangeritin

>  <Target> (85)
Antioxidant

>  <Form> (85)
free base

>  <CAS> (85)
481-53-8

>  <URL> (85)
http://selleckchem.com/products/Tangeretin(Tangeritin).html

$$$$
Vanillylacetone.cdx
csChFnd80/07312315032D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (86)
509

>  <Formula> (86)
C11H14O3

>  <MolWeight> (86)
194.22706

>  <Cat> (86)
S2371

>  <Name> (86)
Vanillylacetone

>  <Synonyms> (86)
NSC 15335

>  <Target> (86)
NF-¦ÊB

>  <Form> (86)
free base

>  <CAS> (86)
122-48-5

>  <URL> (86)
http://selleckchem.com/products/Vanillylacetone.html

$$$$
Indirubin.cdx
csChFnd80/07312315032D

 20 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (87)
523

>  <Formula> (87)
C16H10N2O2

>  <MolWeight> (87)
262.2628

>  <Cat> (87)
S2386

>  <Name> (87)
Indirubin?(NSC 105327)

>  <Synonyms> (87)
NSC 105327

>  <Target> (87)
GSK-3

>  <Form> (87)
free base

>  <CAS> (87)
479-41-4

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

$$$$
Naringin Dihydrochalcone.cdx
csChFnd80/07312315032D

 42 45  0  0  0  0  0  0  0  0999 V2000
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252935-94-7

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452342-67-5

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    6.3000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  5 35  1  0  0  0  0
M  END
>  <Mol_ID> (92)
553

>  <Formula> (92)
C25H21N7O3

>  <MolWeight> (92)
467.47934

>  <Cat> (92)
S1219

>  <Name> (92)
YM201636

>  <Synonyms> (92)
N/A

>  <Target> (92)
Autophagy,PI3K,PIKfyve

>  <Form> (92)
free base

>  <CAS> (92)
371942-69-7

>  <URL> (92)
http://selleckchem.com/products/ym201636.html

$$$$
Amiodarone hydrochloride.cdx
csChFnd80/07312315032D

 32 33  0  0  0  0  0  0  0  0999 V2000
    7.2746    5.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (93)
555

>  <Formula> (93)
C25H30ClI2NO3

>  <MolWeight> (93)
681.77254

>  <Cat> (93)
S1979

>  <Name> (93)
Amiodarone (NSC 85442) HCl

>  <Synonyms> (93)
Amiodar,Amiodarone hydrochloride,Nexterone

>  <Target> (93)
Autophagy,Potassium Channel

>  <Form> (93)
Hydrochloride

>  <CAS> (93)
19774-82-4

>  <URL> (93)
http://selleckchem.com/products/amiodarone-hcl.html

$$$$
3-Methyladenine.cdx
csChFnd80/07312315032D

 11 12  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <Mol_ID> (94)
558

>  <Formula> (94)
C6H7N5

>  <MolWeight> (94)
149.15328

>  <Cat> (94)
S2767

>  <Name> (94)
3-Methyladenine (3-MA)

>  <Synonyms> (94)
NSC 66389

>  <Target> (94)
Autophagy,Mitophagy,PI3K

>  <Form> (94)
free base

>  <CAS> (94)
5142-23-4

>  <URL> (94)
http://selleckchem.com/products/3-methyladenine.html

$$$$
BX-795.cdx
csChFnd80/07312315032D

 34 37  0  0  0  0  0  0  0  0999 V2000
    2.2157    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8531    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 29  1  0  0  0  0
 28 34  2  0  0  0  0
M  END
>  <Mol_ID> (95)
560

>  <Formula> (95)
C23H26IN7O2S

>  <MolWeight> (95)
591.46771

>  <Cat> (95)
S1274

>  <Name> (95)
BX-795

>  <Synonyms> (95)
N/A

>  <Target> (95)
Autophagy,I¦ÊB/IKK,PDPK1,TBK1

>  <Form> (95)
free base

>  <CAS> (95)
702675-74-9

>  <URL> (95)
http://selleckchem.com/products/bx-795.html

$$$$
CEP-18770.cdx
csChFnd80/07312315032D

 30 31  0  0  0  0  0  0  0  0999 V2000
    8.4870    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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M  END
>  <Mol_ID> (96)
562

>  <Formula> (96)
C21H28BN3O5

>  <MolWeight> (96)
413.27512

>  <Cat> (96)
S1157

>  <Name> (96)
Delanzomib (CEP-18770)

>  <Synonyms> (96)
N/A

>  <Target> (96)
Proteasome

>  <Form> (96)
free base

>  <CAS> (96)
847499-27-8

>  <URL> (96)
http://selleckchem.com/products/cep-18770.html

$$$$
RG108.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (97)
566

>  <Formula> (97)
C19H14N2O4

>  <MolWeight> (97)
334.32546

>  <Cat> (97)
S2821

>  <Name> (97)
RG108

>  <Synonyms> (97)
N-Phthalyl-L-tryptophan

>  <Target> (97)
DNA Methyltransferase

>  <Form> (97)
free base

>  <CAS> (97)
48208-26-0

>  <URL> (97)
http://selleckchem.com/products/rg108.html

$$$$
CUDC-907.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (98)
569

>  <Formula> (98)
C23H24N8O4S

>  <MolWeight> (98)
508.55286

>  <Cat> (98)
S2759

>  <Name> (98)
Fimepinostat (CUDC-907)

>  <Synonyms> (98)
N/A

>  <Target> (98)
Apoptosis related,HDAC,PI3K

>  <Form> (98)
free base

>  <CAS> (98)
1339928-25-4

>  <URL> (98)
http://selleckchem.com/products/pi3k-hdac-inhibitor-i.html

$$$$

csChFnd80/07312315032D

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M  END
>  <Mol_ID> (99)
570

>  <Formula> (99)
C27H33FN6O7

>  <MolWeight> (99)
572.5853232

>  <Cat> (99)
S2769

>  <Name> (99)
Dovitinib (TKI-258) Dilactic Acid

>  <Synonyms> (99)
N/A

>  <Target> (99)
c-Kit,FGFR,FLT3,PDGFR,VEGFR

>  <Form> (99)
Dilactic Acid

>  <CAS> (99)
852433-84-2

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

$$$$
SB505124.cdx
csChFnd80/07312315032D

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N/A

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Hedgehog/Smoothened

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free base

>  <CAS> (101)
1373615-35-0

>  <URL> (101)
http://selleckchem.com/products/pf-5274857.html

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E3 Ligase ,p53

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free base

>  <CAS> (102)
213261-59-7

>  <URL> (102)
http://selleckchem.com/products/rita-nsc-652287.html

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AZD2014.cdx
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Vistusertib (AZD2014)

>  <Synonyms> (103)
N/A

>  <Target> (103)
Apoptosis related,Autophagy,mTOR

>  <Form> (103)
free base

>  <CAS> (103)
1009298-59-2

>  <URL> (103)
http://selleckchem.com/products/azd2014.html

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Laquinimod

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free base

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248281-84-7

>  <URL> (104)
http://selleckchem.com/products/laquinimod-abr-215062.html

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>  <Mol_ID> (105)
597

>  <Formula> (105)
C25H22N6O2

>  <MolWeight> (105)
438.48118

>  <Cat> (105)
S2791

>  <Name> (105)
Sotrastaurin (AEB071)

>  <Synonyms> (105)
AEB071

>  <Target> (105)
PKC

>  <Form> (105)
free base

>  <CAS> (105)
425637-18-9

>  <URL> (105)
http://selleckchem.com/products/sotrastaurin-aeb071.html

$$$$
VISUDYNE (verteporfin).cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (106)
605

>  <Formula> (106)
C41H42N4O8

>  <MolWeight> (106)
718.79418

>  <Cat> (106)
S1786

>  <Name> (106)
Verteporfin (CL 318952)

>  <Synonyms> (106)
CL 318952, Visudyne

>  <Target> (106)
Apoptosis related,Autophagy,TEAD,VDA,YAP

>  <Form> (106)
free base

>  <CAS> (106)
129497-78-5

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

$$$$
GDC-0068.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (107)
608

>  <Formula> (107)
C24H32ClN5O2

>  <MolWeight> (107)
457.99618

>  <Cat> (107)
S2808

>  <Name> (107)
Ipatasertib (GDC-0068)

>  <Synonyms> (107)
RG7440

>  <Target> (107)
Akt

>  <Form> (107)
free base

>  <CAS> (107)
1001264-89-6

>  <URL> (107)
http://selleckchem.com/products/gdc-0068.html

$$$$
Torin 2.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (108)
612

>  <Formula> (108)
C24H15F3N4O

>  <MolWeight> (108)
432.3973096

>  <Cat> (108)
S2817

>  <Name> (108)
Torin 2

>  <Synonyms> (108)
N/A

>  <Target> (108)
Apoptosis related,ATM/ATR,Autophagy,DNA-PK,mTOR

>  <Form> (108)
free base

>  <CAS> (108)
1223001-51-1

>  <URL> (108)
http://selleckchem.com/products/torin-2.html

$$$$
BYL-719.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (109)
613

>  <Formula> (109)
C19H22F3N5O2S

>  <MolWeight> (109)
441.4704896

>  <Cat> (109)
S2814

>  <Name> (109)
Alpelisib (BYL719)

>  <Synonyms> (109)
N/A

>  <Target> (109)
PI3K

>  <Form> (109)
free base

>  <CAS> (109)
1217486-61-7

>  <URL> (109)
http://selleckchem.com/products/byl719.html

$$$$
CEP33779.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (110)
615

>  <Formula> (110)
C24H26N6O2S

>  <MolWeight> (110)
462.56724

>  <Cat> (110)
S2806

>  <Name> (110)
CEP-33779

>  <Synonyms> (110)
N/A

>  <Target> (110)
JAK

>  <Form> (110)
free base

>  <CAS> (110)
1257704-57-6

>  <URL> (110)
http://selleckchem.com/products/cep33779.html

$$$$
CI994.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (111)
616

>  <Formula> (111)
C15H15N3O2

>  <MolWeight> (111)
269.2985

>  <Cat> (111)
S2818

>  <Name> (111)
Tacedinaline (CI994)

>  <Synonyms> (111)
PD-123654, GOE-5549, Acetyldinaline

>  <Target> (111)
HDAC

>  <Form> (111)
free base

>  <CAS> (111)
112522-64-2

>  <URL> (111)
http://selleckchem.com/products/ci994-tacedinaline.html

$$$$
Quercetin.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (112)
620

>  <Formula> (112)
C15H10O7

>  <MolWeight> (112)
302.2357

>  <Cat> (112)
S2391

>  <Name> (112)
Quercetin (NSC 9221)

>  <Synonyms> (112)
Sophoretin, C.I. 75720

>  <Target> (112)
Apoptosis related,Autophagy,Mitophagy,PI3K,PKC,Sirtuin,Src

>  <Form> (112)
Free Base

>  <CAS> (112)
117-39-5

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

$$$$
Naringenin.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (113)
623

>  <Formula> (113)
C15H12O5

>  <MolWeight> (113)
272.25278

>  <Cat> (113)
S2394

>  <Name> (113)
Naringenin

>  <Synonyms> (113)
NSC 34875, S-Dihydrogenistein, NSC 11855, Salipurol

>  <Target> (113)
P450 (e.g. CYP17)

>  <Form> (113)
free base

>  <CAS> (113)
480-41-1

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

$$$$
Salidroside.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (114)
624

>  <Formula> (114)
C14H20O7

>  <MolWeight> (114)
300.3044

>  <Cat> (114)
S2396

>  <Name> (114)
Salidroside

>  <Synonyms> (114)
Rhodioloside

>  <Target> (114)
Mitophagy,mTOR,PREP

>  <Form> (114)
free base

>  <CAS> (114)
10338-51-9

>  <URL> (114)
http://selleckchem.com/products/Salidroside-Rhodioloside.html

$$$$
LDE225.cdx
csChFnd80/07312315032D

 35 38  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (115)
647

>  <Formula> (115)
C26H26F3N3O3

>  <MolWeight> (115)
485.4981496

>  <Cat> (115)
S2151

>  <Name> (115)
Sonidegib (NVP-LDE225)

>  <Synonyms> (115)
Erismodegib

>  <Target> (115)
Hedgehog/Smoothened

>  <Form> (115)
free base

>  <CAS> (115)
956697-53-3

>  <URL> (115)
http://selleckchem.com/products/LDE225(NVP-LDE225).html

$$$$
Daphnetin.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (116)
653

>  <Formula> (116)
C9H6O4

>  <MolWeight> (116)
178.14154

>  <Cat> (116)
S2554

>  <Name> (116)
Daphnetin

>  <Synonyms> (116)
N/A

>  <Target> (116)
EGFR,PKA,PKC

>  <Form> (116)
free base

>  <CAS> (116)
486-35-1

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

$$$$
LY2784544.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (117)
656

>  <Formula> (117)
C23H25ClFN7O

>  <MolWeight> (117)
469.9423032

>  <Cat> (117)
S2179

>  <Name> (117)
Gandotinib (LY2784544)

>  <Synonyms> (117)
N/A

>  <Target> (117)
JAK

>  <Form> (117)
free base

>  <CAS> (117)
1229236-86-5

>  <URL> (117)
http://selleckchem.com/products/LY2784544.html

$$$$
CYT997.cdx
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>  <Mol_ID> (118)
669

>  <Formula> (118)
C24H30N6O2

>  <MolWeight> (118)
434.534

>  <Cat> (118)
S2195

>  <Name> (118)
Lexibulin (CYT997)

>  <Synonyms> (118)
SRI-32007

>  <Target> (118)
Microtubule Associated

>  <Form> (118)
free base

>  <CAS> (118)
917111-44-5

>  <URL> (118)
http://selleckchem.com/products/CYT997.html

$$$$
PIK 293.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (119)
674

>  <Formula> (119)
C22H19N7O

>  <MolWeight> (119)
397.43256

>  <Cat> (119)
S2207

>  <Name> (119)
PIK-293

>  <Synonyms> (119)
N/A

>  <Target> (119)
PI3K

>  <Form> (119)
free base

>  <CAS> (119)
900185-01-5

>  <URL> (119)
http://selleckchem.com/products/PIK-293.html

$$$$
DAPT.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (120)
677

>  <Formula> (120)
C23H26F2N2O4

>  <MolWeight> (120)
432.4603464

>  <Cat> (120)
S2215

>  <Name> (120)
DAPT (GSI-IX)

>  <Synonyms> (120)
LY-374973

>  <Target> (120)
Apoptosis related,Autophagy,Beta Amyloid,Secretase

>  <Form> (120)
free base

>  <CAS> (120)
208255-80-5

>  <URL> (120)
http://selleckchem.com/products/DAPT-GSI-IX.html

$$$$
PP442.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (121)
680

>  <Formula> (121)
C16H16N6O

>  <MolWeight> (121)
308.33784

>  <Cat> (121)
S2218

>  <Name> (121)
Torkinib (PP242)

>  <Synonyms> (121)
N/A

>  <Target> (121)
Apoptosis related,Autophagy,Mitophagy,mTOR

>  <Form> (121)
free base

>  <CAS> (121)
1092351-67-1

>  <URL> (121)
http://selleckchem.com/products/PP242.html

$$$$
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    9.6827    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 14 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 22 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
>  <Mol_ID> (122)
683

>  <Formula> (122)
C22H18O11

>  <MolWeight> (122)
458.37172

>  <Cat> (122)
S2250

>  <Name> (122)
(-)-Epigallocatechin Gallate

>  <Synonyms> (122)
EGCG

>  <Target> (122)
DNA Methyltransferase,EGFR,Fatty Acid Synthase,HER2,Telomerase

>  <Form> (122)
free base

>  <CAS> (122)
989-51-5

>  <URL> (122)
http://selleckchem.com/products/(-)-Epigallocatechin-gallate.html

$$$$
Andrographolide.cdx
csChFnd80/07312315032D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.0523    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0523    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2647    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4772    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4772    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8441    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8978    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8978    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1061    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3143    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5932    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5300    3.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8300    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4606    4.1899    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4238    5.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8833    0.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047    3.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  1 11  1  6  0  0  0
  4 12  1  6  0  0  0
  2 13  1  6  0  0  0
 10 14  1  6  0  0  0
 13 15  1  0  0  0  0
  9 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  2  0  0  0  0
  2 25  1  1  0  0  0
  3 26  1  1  0  0  0
M  END
>  <Mol_ID> (123)
689

>  <Formula> (123)
C20H30O5

>  <MolWeight> (123)
350.4492

>  <Cat> (123)
S2261

>  <Name> (123)
Andrographolide

>  <Synonyms> (123)
N/A

>  <Target> (123)
NF-¦ÊB

>  <Form> (123)
free base

>  <CAS> (123)
5508-58-7

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

$$$$
Baicalin.cdx
csChFnd80/07312315032D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2704    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2927    0.0000 O   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
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 14 25  1  0  0  0  0
 18 26  2  0  0  0  0
  3 27  1  6  0  0  0
  1 28  1  6  0  0  0
  2 29  1  1  0  0  0
  6 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (124)
696

>  <Formula> (124)
C21H18O11

>  <MolWeight> (124)
446.36102

>  <Cat> (124)
S2269

>  <Name> (124)
Baicalin (NSC-661431)

>  <Synonyms> (124)
N/A

>  <Target> (124)
GABA Receptor,PREP

>  <Form> (124)
free base

>  <CAS> (124)
21967-41-9

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

$$$$
Berberine  Hydrochloride.cdx
csChFnd80/07312315032D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7357    7.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1662    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7739    8.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6214    0.0802    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (125)
700

>  <Formula> (125)
C20H18ClNO4

>  <MolWeight> (125)
371.81422

>  <Cat> (125)
S2271

>  <Name> (125)
Berberine chloride (NSC 646666)

>  <Synonyms> (125)
Natural Yellow 18 chloride

>  <Target> (125)
Anti-infection,Apoptosis related,Autophagy,Bcl-2,Caspase,IAP,JNK,p38 MAPK,P450 (e.g. CYP17),PARP,ROS,Topoisomerase

>  <Form> (125)
chloride

>  <CAS> (125)
633-65-8

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

$$$$
Chlorogenic acid.cdx
csChFnd80/07312315032D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    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
  2  7  1  6  0  0  0
  3  8  1  6  0  0  0
  4  9  1  1  0  0  0
  6 10  1  1  0  0  0
  6 11  1  6  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  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
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 14 25  2  0  0  0  0
M  END
>  <Mol_ID> (126)
703

>  <Formula> (126)
C16H18O9

>  <MolWeight> (126)
354.30872

>  <Cat> (126)
S2280

>  <Name> (126)
Chlorogenic Acid

>  <Synonyms> (126)
NSC 407296, Heriguard

>  <Target> (126)
Others

>  <Form> (126)
free base

>  <CAS> (126)
327-97-9

>  <URL> (126)
http://selleckchem.com/products/Chlorogenic-acid.html

$$$$
Cryptotanshinone.cdx
csChFnd80/07312315032D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.8451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    7.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  1  0  0  0
M  END
>  <Mol_ID> (127)
706

>  <Formula> (127)
C19H20O3

>  <MolWeight> (127)
296.3603

>  <Cat> (127)
S2285

>  <Name> (127)
Cryptotanshinone

>  <Synonyms> (127)
Tanshinone C

>  <Target> (127)
Apoptosis related,Autophagy,STAT

>  <Form> (127)
free base

>  <CAS> (127)
35825-57-1

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

$$$$
dihydroartemisinin.cdx
csChFnd80/07312315032D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8843    3.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8843    6.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    6.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    2.5052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    5.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  5  1  0  0  0  0
  6 15  1  1  0  0  0
  5 16  1  1  0  0  0
 12 17  1  1  0  0  0
  8 18  1  1  0  0  0
  3 19  1  1  0  0  0
  7 20  1  6  0  0  0
 10 21  1  6  0  0  0
  4 22  1  1  0  0  0
 12 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (128)
710

>  <Formula> (128)
C15H24O5

>  <MolWeight> (128)
284.34806

>  <Cat> (128)
S2290

>  <Name> (128)
Dihydroartemisinin (DHA)

>  <Synonyms> (128)
Dihydroqinghaosu, ¦Â-Dihydroartemisinin, Artenimol

>  <Target> (128)
Apoptosis related,Autophagy,NF-¦ÊB

>  <Form> (128)
free base

>  <CAS> (128)
71939-50-9

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

$$$$
DL-Carnitine hydrochloride.cdx
csChFnd80/07312315032D

 12 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.9313    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.9313    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2578    2.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0797    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (129)
711

>  <Formula> (129)
C7H16ClNO3

>  <MolWeight> (129)
197.65984

>  <Cat> (129)
S2293

>  <Name> (129)
DL-Carnitine HCl

>  <Synonyms> (129)
N/A

>  <Target> (129)
Others

>  <Form> (129)
Hydrochloride

>  <CAS> (129)
461-05-2

>  <URL> (129)
http://selleckchem.com/products/DL-Carnitine-hydrochloride.html

$$$$
Emodin.cdx
csChFnd80/07312315032D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  5  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  6 17  2  0  0  0  0
  3 18  2  0  0  0  0
 14 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (130)
712

>  <Formula> (130)
C15H10O5

>  <MolWeight> (130)
270.2369

>  <Cat> (130)
S2295

>  <Name> (130)
Emodin

>  <Synonyms> (130)
N/A

>  <Target> (130)
Dehydrogenase

>  <Form> (130)
free base

>  <CAS> (130)
518-82-1

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

$$$$
Hesperetin.cdx
csChFnd80/07312315032D

 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> (131)
723

>  <Formula> (131)
C16H14O6

>  <MolWeight> (131)
302.27876

>  <Cat> (131)
S2308

>  <Name> (131)
Hesperetin

>  <Synonyms> (131)
N/A

>  <Target> (131)
Histamine Receptor,TGF-beta/Smad

>  <Form> (131)
free base

>  <CAS> (131)
520-33-2

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

$$$$
Hesperidin.cdx
csChFnd80/07312315032D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2704    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    9.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1739   13.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  1  7  1  1  0  0  0
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  2  9  1  6  0  0  0
 10  8  1  1  0  0  0
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 27 22  1  0  0  0  0
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  3 29  1  1  0  0  0
 15 30  1  1  0  0  0
 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
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M  END
>  <Mol_ID> (132)
724

>  <Formula> (132)
C28H34O15

>  <MolWeight> (132)
610.56056

>  <Cat> (132)
S2309

>  <Name> (132)
Hesperidin

>  <Synonyms> (132)
Cirantin

>  <Target> (132)
Others

>  <Form> (132)
free base

>  <CAS> (132)
520-26-3

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

$$$$
Honokiol.cdx
csChFnd80/07312315032D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (133)
725

>  <Formula> (133)
C18H18O2

>  <MolWeight> (133)
266.33432

>  <Cat> (133)
S2310

>  <Name> (133)
Honokiol (NSC 293100)

>  <Synonyms> (133)
N/A

>  <Target> (133)
Akt,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,HCV,MEK

>  <Form> (133)
free base

>  <CAS> (133)
35354-74-6

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

$$$$
Indole-3-carbinol.cdx
csChFnd80/07312315032D

 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
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  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> (134)
728

>  <Formula> (134)
C9H9NO

>  <MolWeight> (134)
147.17386

>  <Cat> (134)
S2313

>  <Name> (134)
Indole-3-carbinol

>  <Synonyms> (134)
N/A

>  <Target> (134)
NF-¦ÊB

>  <Form> (134)
free base

>  <CAS> (134)
700-06-1

>  <URL> (134)
http://selleckchem.com/products/Indole-3-carbinol.html

$$$$
Luteolin.cdx
csChFnd80/07312315032D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  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
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 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (135)
733

>  <Formula> (135)
C15H10O6

>  <MolWeight> (135)
286.2363

>  <Cat> (135)
S2320

>  <Name> (135)
Luteolin

>  <Synonyms> (135)
Luteoline, Luteolol, Digitoflavone

>  <Target> (135)
ADC Cytotoxin,PDE

>  <Form> (135)
free base

>  <CAS> (135)
491-70-3

>  <URL> (135)
https://www.selleckchem.com/products/luteolin.html

$$$$
Myricitrin.cdx
csChFnd80/07312315032D

 33 36  0  0  0  0  0  0  0  0999 V2000
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    3.6331    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
 24 14  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
 29 30  1  6  0  0  0
 28 31  1  6  0  0  0
 27 32  1  1  0  0  0
 26 33  1  6  0  0  0
M  END
>  <Mol_ID> (136)
738

>  <Formula> (136)
C21H20O12

>  <MolWeight> (136)
464.3763

>  <Cat> (136)
S2327

>  <Name> (136)
Myricitrin

>  <Synonyms> (136)
Myricitrine

>  <Target> (136)
PKC

>  <Form> (136)
free base

>  <CAS> (136)
17912-87-7

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

$$$$
Naringin.cdx
csChFnd80/07312315032D

 41 45  0  0  0  0  0  0  0  0999 V2000
    6.1009    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (137)
740

>  <Formula> (137)
C27H32O14

>  <MolWeight> (137)
580.53458

>  <Cat> (137)
S2329

>  <Name> (137)
Naringin

>  <Synonyms> (137)
Naringoside

>  <Target> (137)
P450 (e.g. CYP17)

>  <Form> (137)
free base

>  <CAS> (137)
10236-47-2

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

$$$$
Neohesperidin dihydrochalcone.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (138)
741

>  <Formula> (138)
C28H36O15

>  <MolWeight> (138)
612.57644

>  <Cat> (138)
S2331

>  <Name> (138)
Neohesperidin Dihydrochalcone (Nhdc)

>  <Synonyms> (138)
NCI-c60764

>  <Target> (138)
Others

>  <Form> (138)
free base

>  <CAS> (138)
20702-77-6

>  <URL> (138)
http://selleckchem.com/products/Neohesperidin-dihydrochalcone(Nhdc).html

$$$$
Nobiletin.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (139)
742

>  <Formula> (139)
C21H22O8

>  <MolWeight> (139)
402.39458

>  <Cat> (139)
S2333

>  <Name> (139)
Nobiletin (NSC 76751)

>  <Synonyms> (139)
Hexamethoxyflavone

>  <Target> (139)
MMP

>  <Form> (139)
free base

>  <CAS> (139)
478-01-3

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

$$$$
Oridonin.cdx
csChFnd80/07312315032D

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    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> (140)
744

>  <Formula> (140)
C20H28O6

>  <MolWeight> (140)
364.43272

>  <Cat> (140)
S2335

>  <Name> (140)
Oridonin (NSC-250682)

>  <Synonyms> (140)
Isodonol, Rubescenin

>  <Target> (140)
Akt,Bacterial

>  <Form> (140)
free base

>  <CAS> (140)
28957-04-2

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

$$$$
Oxymatrine.cdx
csChFnd80/07312315032D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    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
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  1  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
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  2  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    5.6000    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
    4.8497    5.6000    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
    3.6373    7.7000    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
    1.2166    7.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    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  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
 11 19  1  1  0  0  0
  5 20  1  6  0  0  0
 10 21  1  6  0  0  0
  6 22  1  6  0  0  0
  4 23  1  0  0  0  0
M  END
>  <Mol_ID> (141)
747

>  <Formula> (141)
C15H24N2O2

>  <MolWeight> (141)
264.36326

>  <Cat> (141)
S2338

>  <Name> (141)
Oxymatrine

>  <Synonyms> (141)
Matrine N-oxide

>  <Target> (141)
Immunology & Inflammation related

>  <Form> (141)
free base

>  <CAS> (141)
16837-52-8

>  <URL> (141)
http://selleckchem.com/products/Oxymatrine(Matrine-N-oxide).html

$$$$
Parthenolide.cdx
csChFnd80/07312315032D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.4240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  1  0  0  0
  5 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (142)
749

>  <Formula> (142)
C15H20O3

>  <MolWeight> (142)
248.3175

>  <Cat> (142)
S2341

>  <Name> (142)
(-)-Parthenolide

>  <Synonyms> (142)
N/A

>  <Target> (142)
HDAC,MDM2/MDMX,NF-¦ÊB,p53

>  <Form> (142)
free base

>  <CAS> (142)
20554-84-1

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

$$$$
Quercetin dihydrate.cdx
csChFnd80/07312315032D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (143)
754

>  <Formula> (143)
C15H14O9

>  <MolWeight> (143)
338.26626

>  <Cat> (143)
S2347

>  <Name> (143)
Quercetin Dihydrate

>  <Synonyms> (143)
Sophoretin

>  <Target> (143)
PI3K,Sirtuin

>  <Form> (143)
Dihydrate

>  <CAS> (143)
6151-25-3

>  <URL> (143)
http://selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

$$$$
Dihydromyricetin.cdx
csChFnd80/07312315032D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  1  0  0  0
  9 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (144)
759

>  <Formula> (144)
C15H12O8

>  <MolWeight> (144)
320.25098

>  <Cat> (144)
S2399

>  <Name> (144)
Dihydromyricetin

>  <Synonyms> (144)
Ampeloptin

>  <Target> (144)
GABA Receptor,ROS

>  <Form> (144)
free base

>  <CAS> (144)
27200-12-0

>  <URL> (144)
http://selleckchem.com/products/Dihydromyricetin-Ampeloptin.html

$$$$
Sophocarpine.cdx
csChFnd80/07312315032D

 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> (145)
762

>  <Formula> (145)
C15H22N2O

>  <MolWeight> (145)
246.34798

>  <Cat> (145)
S2405

>  <Name> (145)
Sophocarpine

>  <Synonyms> (145)
N/A

>  <Target> (145)
Potassium Channel

>  <Form> (145)
free base

>  <CAS> (145)
6483-15-4

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

$$$$
Curcumol.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (146)
764

>  <Formula> (146)
C15H24O2

>  <MolWeight> (146)
236.34986

>  <Cat> (146)
S2407

>  <Name> (146)
Curcumol

>  <Synonyms> (146)
N/A

>  <Target> (146)
JAK

>  <Form> (146)
free base

>  <CAS> (146)
4871-97-0

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

$$$$
Imatinib.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (147)
781

>  <Formula> (147)
C29H31N7O

>  <MolWeight> (147)
493.60274

>  <Cat> (147)
S2475

>  <Name> (147)
Imatinib (STI571)

>  <Synonyms> (147)
STI571,Gleevec, Glivec, CGP057148B

>  <Target> (147)
Autophagy,Bcr-Abl,c-Kit,PDGFR

>  <Form> (147)
free base

>  <CAS> (147)
152459-95-5

>  <URL> (147)
http://selleckchem.com/products/Imatinib(STI571).html

$$$$
LY 411575.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (148)
785

>  <Formula> (148)
C26H23F2N3O4

>  <MolWeight> (148)
479.4753264

>  <Cat> (148)
S2714

>  <Name> (148)
LY411575

>  <Synonyms> (148)
N/A

>  <Target> (148)
Apoptosis related,Notch,Secretase

>  <Form> (148)
free base

>  <CAS> (148)
209984-57-6

>  <URL> (148)
http://selleckchem.com/products/ly-411575.html

$$$$
TG1012009.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (149)
788

>  <Formula> (149)
C26H35N7O2S

>  <MolWeight> (149)
509.6668

>  <Cat> (149)
S2692

>  <Name> (149)
TG101209

>  <Synonyms> (149)
N/A

>  <Target> (149)
c-RET,FLT3,JAK

>  <Form> (149)
free base

>  <CAS> (149)
936091-14-4

>  <URL> (149)
http://selleckchem.com/products/tg101209.html

$$$$
GSK2126458.cdx
csChFnd80/07312315032D

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 27 32  2  0  0  0  0
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  4 35  1  0  0  0  0
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M  END
>  <Mol_ID> (150)
803

>  <Formula> (150)
C25H17F2N5O3S

>  <MolWeight> (150)
505.4959864

>  <Cat> (150)
S2658

>  <Name> (150)
Omipalisib (GSK2126458)

>  <Synonyms> (150)
GSK458

>  <Target> (150)
Autophagy,mTOR,PI3K

>  <Form> (150)
free base

>  <CAS> (150)
1086062-66-9

>  <URL> (150)
http://selleckchem.com/products/gsk2126458.html

$$$$
Rosiglitazone maleate.cdx
csChFnd80/07312315032D

 33 34  0  0  0  0  0  0  0  0999 V2000
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    0.0000    4.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    5.9958    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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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
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 26 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (151)
807

>  <Formula> (151)
C22H23N3O7S

>  <MolWeight> (151)
473.49892

>  <Cat> (151)
S2505

>  <Name> (151)
Rosiglitazone (BRL-49653) maleate

>  <Synonyms> (151)
BRL-49653C

>  <Target> (151)
Autophagy,Ferroptosis,PPAR,TRP Channel

>  <Form> (151)
Maleate

>  <CAS> (151)
155141-29-0

>  <URL> (151)
http://selleckchem.com/products/Rosiglitazone-maleate.html

$$$$
L-Ascorbyl 6-palmitate.cdx
csChFnd80/07312315032D

 30 30  0  0  0  0  0  0  0  0999 V2000
    2.4680    0.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    1.8250    0.0000 C   0  0  1  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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  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  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
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 12 28  2  0  0  0  0
  9 29  1  6  0  0  0
  2 30  1  6  0  0  0
M  END
>  <Mol_ID> (152)
822

>  <Formula> (152)
C22H38O7

>  <MolWeight> (152)
414.53292

>  <Cat> (152)
S2532

>  <Name> (152)
L-Ascorbyl 6-palmitate

>  <Synonyms> (152)
N/A

>  <Form> (152)
free base

>  <CAS> (152)
137-66-6

>  <URL> (152)
http://selleckchem.com/products/L-Ascorbyl-6-palmitate.html

$$$$
Miconazole.cdx
csChFnd80/07312315032D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.7879    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
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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
  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
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 14 20  1  0  0  0  0
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 15 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
>  <Mol_ID> (153)
826

>  <Formula> (153)
C18H14Cl4N2O

>  <MolWeight> (153)
416.12856

>  <Cat> (153)
S2536

>  <Name> (153)
Miconazole

>  <Synonyms> (153)
Monistat,R18134

>  <Target> (153)
Fungal

>  <Form> (153)
Free Base

>  <CAS> (153)
22916-47-8

>  <URL> (153)
http://selleckchem.com/products/Miconazole-Monistat.html

$$$$
CAL-1011.cdx
csChFnd80/07312315032D

 31 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (154)
833

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C22H18FN7O

>  <MolWeight> (154)
415.4230232

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S2226

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Idelalisib

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CAL-101, GS-1101

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Autophagy,PI3K

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free base

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870281-82-6

>  <URL> (154)
http://selleckchem.com/products/CAL-101.html

$$$$
PIK-294.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (155)
835

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C28H23N7O2

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PIK-294

>  <Synonyms> (155)
N/A

>  <Target> (155)
PI3K

>  <Form> (155)
free base

>  <CAS> (155)
900185-02-6

>  <URL> (155)
http://selleckchem.com/products/PIK-294.html

$$$$
Telatinib (BAY 57-9352).cdx
csChFnd80/07312315032D

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>  <Mol_ID> (156)
837

>  <Formula> (156)
C20H16ClN5O3

>  <MolWeight> (156)
409.82574

>  <Cat> (156)
S2231

>  <Name> (156)
Telatinib

>  <Synonyms> (156)
BAY 57-9352

>  <Target> (156)
c-Kit,PDGFR,VEGFR

>  <Form> (156)
free base

>  <CAS> (156)
332012-40-5

>  <URL> (156)
http://selleckchem.com/products/Telatinib-BAY-57-9352.html

$$$$
Neohesperidin.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (157)
838

>  <Formula> (157)
C28H34O15

>  <MolWeight> (157)
610.56056

>  <Cat> (157)
S2332

>  <Name> (157)
Neohesperidin

>  <Synonyms> (157)
NSC 31048

>  <Target> (157)
ROS

>  <Form> (157)
free base

>  <CAS> (157)
13241-33-3

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

$$$$
OSI-027.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (158)
846

>  <Formula> (158)
C21H22N6O3

>  <MolWeight> (158)
406.43778

>  <Cat> (158)
S2624

>  <Name> (158)
OSI-027

>  <Synonyms> (158)
ASP4786, CERC 006, AEVI-006

>  <Target> (158)
Autophagy,mTOR

>  <Form> (158)
free base

>  <CAS> (158)
936890-98-1

>  <URL> (158)
http://selleckchem.com/products/OSI027.html

$$$$
PP121.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (159)
847

>  <Formula> (159)
C17H17N7

>  <MolWeight> (159)
319.36378

>  <Cat> (159)
S2622

>  <Name> (159)
PP121

>  <Synonyms> (159)
N/A

>  <Target> (159)
Bcr-Abl,DNA-PK,mTOR,PDGFR,Src,VEGFR

>  <Form> (159)
free base

>  <CAS> (159)
1092788-83-4

>  <URL> (159)
http://selleckchem.com/products/PP121.html

$$$$
Rosiglitazone.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (160)
855

>  <Formula> (160)
C18H19N3O3S

>  <MolWeight> (160)
357.42676

>  <Cat> (160)
S2556

>  <Name> (160)
Rosiglitazone (BRL 49653)

>  <Synonyms> (160)
BRL 49653

>  <Target> (160)
Autophagy,Ferroptosis,PPAR,TRP Channel

>  <Form> (160)
Free Base

>  <CAS> (160)
122320-73-4

>  <URL> (160)
http://selleckchem.com/products/Rosiglitazone-Avandia.html

$$$$
BKM-120.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (161)
856

>  <Formula> (161)
C18H21F3N6O2

>  <MolWeight> (161)
410.3935496

>  <Cat> (161)
S2247

>  <Name> (161)
Buparlisib (BKM120)

>  <Synonyms> (161)
NVP-BKM120

>  <Target> (161)
Apoptosis related,PI3K

>  <Form> (161)
free base

>  <CAS> (161)
944396-07-0

>  <URL> (161)
http://selleckchem.com/products/BKM-120.html

$$$$
CX-4945.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (162)
857

>  <Formula> (162)
C19H12ClN3O2

>  <MolWeight> (162)
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>  <Cat> (162)
S2248

>  <Name> (162)
Silmitasertib (CX-4945)

>  <Synonyms> (162)
N/A

>  <Target> (162)
Apoptosis related,Autophagy,Casein Kinase

>  <Form> (162)
free base

>  <CAS> (162)
1009820-21-6

>  <URL> (162)
http://selleckchem.com/products/cx-4945-silmitasertib.html

$$$$
LY2157299.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (163)
859

>  <Formula> (163)
C22H19N5O

>  <MolWeight> (163)
369.41916

>  <Cat> (163)
S2230

>  <Name> (163)
Galunisertib (LY2157299)

>  <Synonyms> (163)
N/A

>  <Target> (163)
TGF-beta/Smad

>  <Form> (163)
free base

>  <CAS> (163)
700874-72-2

>  <URL> (163)
http://selleckchem.com/products/ly2157299.html

$$$$
CCT128930.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (164)
863

>  <Formula> (164)
C18H20ClN5

>  <MolWeight> (164)
341.8379

>  <Cat> (164)
S2635

>  <Name> (164)
CCT128930

>  <Synonyms> (164)
N/A

>  <Target> (164)
Akt,Apoptosis related,Autophagy

>  <Form> (164)
free base

>  <CAS> (164)
885499-61-6

>  <URL> (164)
http://selleckchem.com/products/cct128930.html

$$$$
A66.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (165)
866

>  <Formula> (165)
C17H23N5O2S2

>  <MolWeight> (165)
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>  <Cat> (165)
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>  <Name> (165)
A66

>  <Synonyms> (165)
N/A

>  <Target> (165)
PI3K

>  <Form> (165)
free base

>  <CAS> (165)
1166227-08-2

>  <URL> (165)
http://selleckchem.com/products/a66.html

$$$$
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mTOR

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free base

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1062159-35-6

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free base

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1144068-46-1

>  <URL> (173)
http://selleckchem.com/products/wye-125132.html

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601514-19-6

>  <URL> (174)
http://selleckchem.com/products/TWS119.html

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 23 18  1  0  0  0  0
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 30 26  2  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (175)
892

>  <Formula> (175)
C21H27N7O3

>  <MolWeight> (175)
425.48418

>  <Cat> (175)
S1113

>  <Name> (175)
GSK690693

>  <Synonyms> (175)
N/A

>  <Target> (175)
Akt,AMPK,Autophagy,DAPK,PKA,PKC,STING,ULK

>  <Form> (175)
free base

>  <CAS> (175)
937174-76-0

>  <URL> (175)
http://selleckchem.com/products/GSK690693.html

$$$$
Curcumin.cdx
csChFnd80/07312315032D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5577    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7743    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2034    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  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
  2  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 13 14  2  0  0  0  0
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M  END
>  <Mol_ID> (176)
895

>  <Formula> (176)
C21H20O6

>  <MolWeight> (176)
368.3799

>  <Cat> (176)
S1848

>  <Name> (176)
Curcumin

>  <Synonyms> (176)
Diferuloylmethane, Natural Yellow 3, Turmeric yellow

>  <Target> (176)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Ferroptosis,HCV,HDAC,Histone Acetyltransferase,HIV,Influenza Virus,NF-¦ÊB,Nrf2

>  <Form> (176)
free base

>  <CAS> (176)
458-37-7

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

$$$$
Dimethyl Fumarate.cdx
csChFnd80/07312315032D

 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
    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
    1.2124    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
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    0.0000    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
  1  2  1  0  0  0  0
  2  3  2  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
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  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (177)
899

>  <Formula> (177)
C6H8O4

>  <MolWeight> (177)
144.12532

>  <Cat> (177)
S2586

>  <Name> (177)
Dimethyl Fumarate

>  <Synonyms> (177)
DMF,Tecfidera,BG-12

>  <Target> (177)
Nrf2

>  <Form> (177)
free base

>  <CAS> (177)
624-49-7

>  <URL> (177)
http://selleckchem.com/products/dimethyl-Fumarate.html

$$$$
ICG001.cdx
csChFnd80/07312315032D

 42 47  0  0  0  0  0  0  0  0999 V2000
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    6.0496    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    9.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6826    9.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3115    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5240    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
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M  END
>  <Mol_ID> (178)
902

>  <Formula> (178)
C33H32N4O4

>  <MolWeight> (178)
548.63158

>  <Cat> (178)
S2662

>  <Name> (178)
Foscenvivint (ICG-001)

>  <Synonyms> (178)
N/A

>  <Target> (178)
Apoptosis related,Epigenetic Reader Domain,Wnt/beta-catenin

>  <Form> (178)
free base

>  <CAS> (178)
780757-88-2 (relative stereochemistry); 847591-62-2 (absolute stereochemistry)

>  <URL> (178)
http://selleckchem.com/products/icg-001.html

$$$$
Geldanamycin.cdx
csChFnd80/07312315032D

 40 41  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    5.2093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    3.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (179)
909

>  <Formula> (179)
C29H40N2O9

>  <MolWeight> (179)
560.6359

>  <Cat> (179)
S2713

>  <Name> (179)
Geldanamycin (NSC 122750)

>  <Synonyms> (179)
NSC 122750

>  <Target> (179)
Antineoplastic and Immunosuppressive Antibiotics,Antiviral,Autophagy,HSP (HSP90)

>  <Form> (179)
free base

>  <CAS> (179)
30562-34-6

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

$$$$
YO 01027.cdx
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DBZ

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Notch,Secretase

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free base

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209984-56-5

>  <URL> (180)
http://selleckchem.com/products/yo-01027.html

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>  <Formula> (181)
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>  <Name> (181)
Fedratinib (TG101348)

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SAR302503

>  <Target> (181)
Apoptosis related,c-RET,FLT3,JAK

>  <Form> (181)
free base

>  <CAS> (181)
936091-26-8

>  <URL> (181)
http://selleckchem.com/products/Fedratinib-SAR302503-TG101348.html

$$$$
CH2132799.cdx
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CH5132799

>  <Synonyms> (182)
MEN1611, PA799

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PI3K

>  <Form> (182)
free base

>  <CAS> (182)
1007207-67-1

>  <URL> (182)
http://selleckchem.com/products/ch5132799.html

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M  END
>  <Mol_ID> (183)
922

>  <Formula> (183)
C23H30N8O3S

>  <MolWeight> (183)
498.6011

>  <Cat> (183)
S2696

>  <Name> (183)
Apitolisib (GDC-0980)

>  <Synonyms> (183)
RG7422, GNE 390

>  <Target> (183)
Apoptosis related,Autophagy,mTOR,PI3K

>  <Form> (183)
free base

>  <CAS> (183)
1032754-93-0

>  <URL> (183)
http://selleckchem.com/products/GDC-0980-RG7422.html

$$$$
SB415286.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (184)
933

>  <Formula> (184)
C16H10ClN3O5

>  <MolWeight> (184)
359.7207

>  <Cat> (184)
S2729

>  <Name> (184)
SB415286

>  <Synonyms> (184)
N/A

>  <Target> (184)
Apoptosis related,GSK-3

>  <Form> (184)
free base

>  <CAS> (184)
264218-23-7

>  <URL> (184)
http://selleckchem.com/products/sb-415286.html

$$$$
INK 128.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (185)
934

>  <Formula> (185)
C15H15N7O

>  <MolWeight> (185)
309.3259

>  <Cat> (185)
S2811

>  <Name> (185)
Sapanisertib (MLN0128)

>  <Synonyms> (185)
INK 128,TAK-228

>  <Target> (185)
mTOR

>  <Form> (185)
free base

>  <CAS> (185)
1224844-38-5

>  <URL> (185)
http://selleckchem.com/products/ink128.html

$$$$
Erdosteine.cdx
csChFnd80/07312315032D

 15 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (186)
939

>  <Formula> (186)
C8H11NO4S2

>  <MolWeight> (186)
249.30724

>  <Cat> (186)
S1825

>  <Name> (186)
Erdosteine

>  <Synonyms> (186)
KW-9144,RV 144

>  <Target> (186)
NF-¦ÊB

>  <Form> (186)
free base

>  <CAS> (186)
84611-23-4

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

$$$$
PF-04691502.cdx
csChFnd80/07312315032D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (187)
946

>  <Formula> (187)
C22H27N5O4

>  <MolWeight> (187)
425.48088

>  <Cat> (187)
S2743

>  <Name> (187)
PF-04691502

>  <Synonyms> (187)
PF4691502

>  <Target> (187)
Akt,Apoptosis related,mTOR,PI3K

>  <Form> (187)
free base

>  <CAS> (187)
1013101-36-4

>  <URL> (187)
http://selleckchem.com/products/pf-04691502.html

$$$$
Lacidipine.cdx
csChFnd80/07312315032D

 33 34  0  0  0  0  0  0  0  0999 V2000
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 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
  5 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
 26 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
 29 32  1  0  0  0  0
  8 20  1  0  0  0  0
 20 33  2  0  0  0  0
M  END
>  <Mol_ID> (188)
954

>  <Formula> (188)
C26H33NO6

>  <MolWeight> (188)
455.54332

>  <Cat> (188)
S1994

>  <Name> (188)
Lacidipine

>  <Synonyms> (188)
GX-1048, GR-43659X, SN-305

>  <Target> (188)
Calcium Channel

>  <Form> (188)
free base

>  <CAS> (188)
103890-78-4

>  <URL> (188)
http://selleckchem.com/products/lacidipine-lacipil-motens.html

$$$$
Pyridoxine hydrochloride.cdx
csChFnd80/07312315032D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.6461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  2  7  1  0  0  0  0
  9 10  1  0  0  0  0
  3  9  1  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (189)
958

>  <Formula> (189)
C8H12ClNO3

>  <MolWeight> (189)
205.63878

>  <Cat> (189)
S3113

>  <Name> (189)
Pyridoxine HCl

>  <Synonyms> (189)
Vitamin B6,Pyridoxol hydrochloride

>  <Target> (189)
Vitamin

>  <Form> (189)
Hydrochloride

>  <CAS> (189)
58-56-0

>  <URL> (189)
http://selleckchem.com/products/pyridoxine-hydrochloride.html

$$$$
Lonidamine.cdx
csChFnd80/07312315032D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    6.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889    5.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583    5.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909    6.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542    7.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    7.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    3.8786    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6556    7.1180    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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 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 11  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (190)
977

>  <Formula> (190)
C15H10Cl2N2O2

>  <MolWeight> (190)
321.1581

>  <Cat> (190)
S2610

>  <Name> (190)
Lonidamine (AF-1890)

>  <Synonyms> (190)
Diclondazolic Acid, DICA

>  <Target> (190)
Carbohydrate Metabolism,Others

>  <Form> (190)
free base

>  <CAS> (190)
50264-69-2

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

$$$$
LY2811376.cdx
csChFnd80/07312315032D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 N   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
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9038    1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
  8 13  1  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  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 15 11  1  6  0  0  0
 15 21  1  1  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (191)
1008

>  <Formula> (191)
C15H14F2N4S

>  <MolWeight> (191)
320.3602664

>  <Cat> (191)
S1528

>  <Name> (191)
LY2811376

>  <Synonyms> (191)
N/A

>  <Target> (191)
BACE,Beta Amyloid

>  <Form> (191)
free base

>  <CAS> (191)
1194044-20-6

>  <URL> (191)
http://selleckchem.com/products/LY2811376.html

$$$$
ALPHACAINE (lidocaine).cdx
csChFnd80/07312315032D

 17 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
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (192)
1016

>  <Formula> (192)
C14H22N2O

>  <MolWeight> (192)
234.33728

>  <Cat> (192)
S1357

>  <Name> (192)
Lidocaine

>  <Synonyms> (192)
Alphacaine

>  <Target> (192)
Histamine Receptor

>  <Form> (192)
Free Base

>  <CAS> (192)
137-58-6

>  <URL> (192)
http://selleckchem.com/products/Lidocaine.html

$$$$
Sodium salicylate.cdx
csChFnd80/07312315032D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (193)
1022

>  <Formula> (193)
C7H6NaO3

>  <MolWeight> (193)
161.11051

>  <Cat> (193)
S3137

>  <Name> (193)
Sodium salicylate

>  <Synonyms> (193)
2-Hydroxybenzoic acid Sodium salt,Salicylic acid Sodium salt

>  <Target> (193)
NF-¦ÊB

>  <Form> (193)
sodium salt

>  <CAS> (193)
54-21-7

>  <URL> (193)
http://selleckchem.com/products/sodium-salicylate.html

$$$$
TPCA-1.cdx
csChFnd80/07312315032D

 19 20  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
    2.5712    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038    2.2306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    6.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238    4.6274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8558    4.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2482    4.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    2.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9947    1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    1.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    2.6856    0.0000 F   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
    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
    2.4249    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
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  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
 12 15  1  0  0  0  0
  4  9  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 16 17  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (194)
1025

>  <Formula> (194)
C12H10FN3O2S

>  <MolWeight> (194)
279.2901032

>  <Cat> (194)
S2824

>  <Name> (194)
TPCA-1

>  <Synonyms> (194)
GW683965

>  <Target> (194)
Apoptosis related,I¦ÊB/IKK,NF-¦ÊB,STAT

>  <Form> (194)
free base

>  <CAS> (194)
507475-17-4

>  <URL> (194)
http://selleckchem.com/products/tpca-1.html

$$$$
AZD 6482.cdx
csChFnd80/07312315032D

 30 33  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (195)
1047

>  <Formula> (195)
C22H24N4O4

>  <MolWeight> (195)
408.45036

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S1462

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AZD6482

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KIN-193

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PI3K

>  <Form> (195)
free base

>  <CAS> (195)
1173900-33-8

>  <URL> (195)
http://selleckchem.com/products/azd6482.html

$$$$
Tideglusib.cdx
csChFnd80/07312315032D

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1053

>  <Formula> (196)
C19H14N2O2S

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334.39166

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S2823

>  <Name> (196)
Tideglusib (NP031112)

>  <Synonyms> (196)
NP-12

>  <Target> (196)
COVID-19,GSK-3

>  <Form> (196)
free base

>  <CAS> (196)
865854-05-3

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

$$$$
Ascorbic acid.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (197)
1055

>  <Formula> (197)
C6H8O6

>  <MolWeight> (197)
176.12412

>  <Cat> (197)
S3114

>  <Name> (197)
Vitamin C

>  <Synonyms> (197)
L-Ascorbic acid

>  <Target> (197)
Vitamin

>  <Form> (197)
free base

>  <CAS> (197)
50-81-7

>  <URL> (197)
http://selleckchem.com/products/vitamin-c-ascorbic-acid.html

$$$$
StemRegenin 1.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (198)
1067

>  <Formula> (198)
C24H23N5OS

>  <MolWeight> (198)
429.53732

>  <Cat> (198)
S2858

>  <Name> (198)
StemRegenin 1 (SR1)

>  <Synonyms> (198)
N/A

>  <Target> (198)
AhR

>  <Form> (198)
free base

>  <CAS> (198)
1227633-49-9

>  <URL> (198)
http://selleckchem.com/products/stemRegenin-1.html

$$$$
IMD0354.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (199)
1070

>  <Formula> (199)
C15H8ClF6NO2

>  <MolWeight> (199)
383.6729392

>  <Cat> (199)
S2864

>  <Name> (199)
IMD 0354

>  <Synonyms> (199)
IKK2 Inhibitor V

>  <Target> (199)
I¦ÊB/IKK

>  <Form> (199)
free base

>  <CAS> (199)
978-62-1

>  <URL> (199)
http://selleckchem.com/products/imd-0354.html

$$$$
WHI-P154.cdx
csChFnd80/07312315032D

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    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6000    1.2124    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  2  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
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  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
  8 11  1  0  0  0  0
 13 14  1  0  0  0  0
  7 13  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
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 16 21  2  0  0  0  0
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 18 23  1  0  0  0  0
 15 16  1  0  0  0  0
  4 15  1  0  0  0  0
M  END
>  <Mol_ID> (200)
1075

>  <Formula> (200)
C16H14BrN3O3

>  <MolWeight> (200)
376.20466

>  <Cat> (200)
S2867

>  <Name> (200)
WHI-P154

>  <Synonyms> (200)
N/A

>  <Target> (200)
EGFR,JAK

>  <Form> (200)
free base

>  <CAS> (200)
211555-04-3

>  <URL> (200)
http://selleckchem.com/products/whi-p154.html

$$$$
Forskolin.cdx
csChFnd80/07312315032D

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4786    5.6000    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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  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
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  6 15  1  6  0  0  0
  4 16  1  6  0  0  0
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 14 18  2  0  0  0  0
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 19 20  2  0  0  0  0
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  5 23  1  1  0  0  0
  9 24  1  1  0  0  0
  7 25  1  1  0  0  0
  8 26  1  1  0  0  0
 12 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (201)
1079

>  <Formula> (201)
C22H34O7

>  <MolWeight> (201)
410.50116

>  <Cat> (201)
S2449

>  <Name> (201)
Colforsin

>  <Synonyms> (201)
Forskolin, HL 362, Coleonol

>  <Target> (201)
Autophagy,cAMP,FXR

>  <Form> (201)
free base

>  <CAS> (201)
66575-29-9

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

$$$$
Schisandrin B.cdx
csChFnd80/07312315032D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.6194    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5559    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    4.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194    2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9451    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6643    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5288    9.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  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
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 10 18  1  0  0  0  0
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 18 25  1  6  0  0  0
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 23 24  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (202)
1092

>  <Formula> (202)
C23H28O6

>  <MolWeight> (202)
400.46482

>  <Cat> (202)
S3600

>  <Name> (202)
Schisandrin B (Sch B)

>  <Synonyms> (202)
N/A

>  <Target> (202)
ATM/ATR,P-gp

>  <Form> (202)
free base

>  <CAS> (202)
61281-37-6

>  <URL> (202)
http://selleckchem.com/products/schisandrin-b.html

$$$$
IKK-16.cdx
csChFnd80/07312315032D

 35 40  0  0  0  0  0  0  0  0999 V2000
   12.9671    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2671    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8671    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2671    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0598    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1598    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4598    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6284    8.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8408    7.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5497    6.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
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 21 22  1  0  0  0  0
 14 22  2  0  0  0  0
 15 19  2  0  0  0  0
 10 17  1  0  0  0  0
  4  7  1  0  0  0  0
 23 24  2  0  0  0  0
  1 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 28 31  1  0  0  0  0
 17 16  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (203)
1105

>  <Formula> (203)
C28H29N5OS

>  <MolWeight> (203)
483.62776

>  <Cat> (203)
S2882

>  <Name> (203)
IKK-16 (IKK Inhibitor VII)

>  <Synonyms> (203)
N/A

>  <Target> (203)
I¦ÊB/IKK,LRRK2

>  <Form> (203)
free base

>  <CAS> (203)
873225-46-8

>  <URL> (203)
http://selleckchem.com/products/ikk-16.html

$$$$
Betulinic acid.cdx
csChFnd80/07312315032D

 37 41  0  0  0  0  0  0  0  0999 V2000
    8.5250    6.2476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7513    5.5461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.7715    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1051    5.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    4.1532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1067    6.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2025    7.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8971    8.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5250    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0811    6.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1067    3.4517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3134    2.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855    5.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3682    9.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855    4.1532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1166    2.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    3.4517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9149    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    2.0538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4622    4.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    2.0538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5397    4.8547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    6.9491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    4.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    4.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    0.6657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777    2.7522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637    0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5262    8.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  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  7  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  6 10  1  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
  8 16  1  6  0  0  0
  8 12  1  0  0  0  0
  9 17  1  0  0  0  0
 11 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  1  0  0  0
 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  6  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 31  1  1  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 33  1  6  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 35  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 25 36  1  0  0  0  0
 11 37  1  0  0  0  0
M  END
>  <Mol_ID> (204)
1107

>  <Formula> (204)
C30H48O3

>  <MolWeight> (204)
456.70032

>  <Cat> (204)
S3603

>  <Name> (204)
Betulinic acid

>  <Synonyms> (204)
ALS-357, Lupatic acid, Betulic acid

>  <Target> (204)
NF-¦ÊB,Topoisomerase

>  <Form> (204)
free base

>  <CAS> (204)
472-15-1

>  <URL> (204)
http://selleckchem.com/products/betulinic-acid.html

$$$$
Triptolide.cdx
csChFnd80/07312315032D

 27 33  0  0  0  0  0  0  0  0999 V2000
    6.1099    4.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3399    3.6242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1099    5.7263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8800    3.6242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3399    2.2287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5697    4.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6089    3.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3399    6.4242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8800    2.2287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6502    4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1099    1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5697    5.7263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7560    3.6459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5872    7.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    3.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7777    6.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3493    0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8156    5.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7777    7.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782    1.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3223    5.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800    5.0193    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  1  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  7  1  1  0  0  0
  6 12  1  0  0  0  0
  6 13  1  1  0  0  0
  8 14  1  6  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  6  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 14  1  6  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
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 22 24  2  0  0  0  0
 22 23  1  0  0  0  0
  3 26  1  1  0  0  0
  1 26  1  1  0  0  0
  4 27  1  1  0  0  0
M  END
>  <Mol_ID> (205)
1108

>  <Formula> (205)
C20H24O6

>  <MolWeight> (205)
360.40096

>  <Cat> (205)
S3604

>  <Name> (205)
Triptolide (PG490)

>  <Synonyms> (205)
NSC 163062

>  <Target> (205)
ADC Cytotoxin,Apoptosis related,HSP (HSP90),MDM2/MDMX,NF-¦ÊB

>  <Form> (205)
free base

>  <CAS> (205)
38748-32-2

>  <URL> (205)
http://selleckchem.com/products/triptolide.html

$$$$
Pirfenidone.cdx
csChFnd80/07312315032D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.1980    2.4190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166    2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0145    2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9943    4.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4190    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  2  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
  9 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (206)
1110

>  <Formula> (206)
C12H11NO

>  <MolWeight> (206)
185.22184

>  <Cat> (206)
S2907

>  <Name> (206)
Pirfenidone (S-7701)

>  <Synonyms> (206)
AMR-69

>  <Target> (206)
CCR,TGF-beta/Smad

>  <Form> (206)
free base

>  <CAS> (206)
53179-13-8

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

$$$$
Tempol.cdx
csChFnd80/07312315032D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.1051    1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034    2.5977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017    1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860    0.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1051    3.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5977    0.0000 O   0  4  0  0  0  0  0  0  0  0  0  0
    4.2034    2.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017    3.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547    5.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860    4.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    2.5977    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
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8  9  1  0  0  0  0
M  RAD  1   7   2
M  END
>  <Mol_ID> (207)
1111

>  <Formula> (207)
C9H18NO2 *

>  <MolWeight> (207)
172.24472

>  <Cat> (207)
S2910

>  <Name> (207)
Tempol

>  <Synonyms> (207)
4-Hydroxy-TEMPO

>  <Target> (207)
Immunology & Inflammation related

>  <Form> (207)
free base

>  <CAS> (207)
2226-96-2

>  <URL> (207)
http://selleckchem.com/products/tempol-4-hydroxy-tempo.html

$$$$
BI-D1870.cdx
csChFnd80/07312315032D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    8.3854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8903    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    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
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  4 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
 13 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 14  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 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
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (208)
1114

>  <Formula> (208)
C19H23F2N5O2

>  <MolWeight> (208)
391.4150264

>  <Cat> (208)
S2843

>  <Name> (208)
BI-D1870

>  <Synonyms> (208)
N/A

>  <Target> (208)
Autophagy,ROS,S6 Kinase

>  <Form> (208)
free base

>  <CAS> (208)
501437-28-1

>  <URL> (208)
http://selleckchem.com/products/bi-d1870.html

$$$$
Go 6983.cdx
csChFnd80/07312315032D

 33 37  0  0  0  0  0  0  0  0999 V2000
    2.4165    7.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.5843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    6.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    7.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    8.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    4.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704    3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1015    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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1139

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C26H26N4O3

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442.50964

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S2911

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Go 6983

>  <Synonyms> (209)
GOE 6983, G? 6983

>  <Target> (209)
PKC

>  <Form> (209)
free base

>  <CAS> (209)
133053-19-7

>  <URL> (209)
http://selleckchem.com/products/go-6983.html

$$$$
WZ 811.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (210)
1145

>  <Formula> (210)
C18H18N4

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290.36232

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S2912

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WZ811

>  <Synonyms> (210)
N/A

>  <Target> (210)
CXCR

>  <Form> (210)
free base

>  <CAS> (210)
55778-02-4

>  <URL> (210)
http://selleckchem.com/products/wz-811.html

$$$$
TAK 715.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (211)
1150

>  <Formula> (211)
C24H21N3OS

>  <MolWeight> (211)
399.50804

>  <Cat> (211)
S2928

>  <Name> (211)
TAK-715

>  <Synonyms> (211)
N/A

>  <Target> (211)
p38 MAPK

>  <Form> (211)
free base

>  <CAS> (211)
303162-79-0

>  <URL> (211)
http://selleckchem.com/products/tak-715.html

$$$$
TDZD-8.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (212)
1151

>  <Formula> (212)
C10H10N2O2S

>  <MolWeight> (212)
222.2636

>  <Cat> (212)
S2926

>  <Name> (212)
TDZD-8

>  <Synonyms> (212)
NP 01139

>  <Target> (212)
COVID-19,GSK-3

>  <Form> (212)
free base

>  <CAS> (212)
327036-89-5

>  <URL> (212)
http://selleckchem.com/products/tdzd-8.html

$$$$
H-89.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (213)
1156

>  <Formula> (213)
C20H22BrCl2N3O2S

>  <MolWeight> (213)
519.28258

>  <Cat> (213)
S1582

>  <Name> (213)
H 89 2HCl

>  <Synonyms> (213)
N/A

>  <Target> (213)
Autophagy,PKA,PKG,S6 Kinase

>  <Form> (213)
Dihydrochloride

>  <CAS> (213)
130964-39-5

>  <URL> (213)
http://selleckchem.com/products/H-89-dihydrochloride.html

$$$$
Rosiglitazone hydrochloride.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (214)
1186

>  <Formula> (214)
C18H20ClN3O3S

>  <MolWeight> (214)
393.8877

>  <Cat> (214)
S2075

>  <Name> (214)
Rosiglitazone (BRL-49653) HCl

>  <Synonyms> (214)
BRL-49653 HCl

>  <Target> (214)
PPAR

>  <Form> (214)
HCl

>  <CAS> (214)
302543-62-0

>  <URL> (214)
http://selleckchem.com/products/rosiglitazone-hydrochloride.html

$$$$
Bexarotene.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (215)
1195

>  <Formula> (215)
C24H28O2

>  <MolWeight> (215)
348.47792

>  <Cat> (215)
S2098

>  <Name> (215)
Bexarotene (LGD1069)

>  <Synonyms> (215)
Targretin

>  <Target> (215)
Retinoid Receptor

>  <Form> (215)
free base

>  <CAS> (215)
153559-49-0

>  <URL> (215)
http://selleckchem.com/products/bexarotene.html

$$$$
Pazopanib.cdx
csChFnd80/07312315032D

 31 34  0  0  0  0  0  0  0  0999 V2000
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   15.6787    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  2  0  0  0  0
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  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
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  5 12  1  0  0  0  0
M  END
>  <Mol_ID> (216)
1217

>  <Formula> (216)
C21H23N7O2S

>  <MolWeight> (216)
437.51802

>  <Cat> (216)
S3012

>  <Name> (216)
Pazopanib

>  <Synonyms> (216)
GW786034

>  <Target> (216)
Autophagy,Cathepsin B,c-Kit,CSF-1R,Cysteine Protease,FGFR,PDGFR,VEGFR

>  <Form> (216)
Free Base

>  <CAS> (216)
444731-52-6

>  <URL> (216)
http://selleckchem.com/products/pazopanib.html

$$$$
S.A.S.-500 (sulfasalazine).cdx
csChFnd80/07312315032D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (217)
1224

>  <Formula> (217)
C18H14N4O5S

>  <MolWeight> (217)
398.39256

>  <Cat> (217)
S1576

>  <Name> (217)
Sulfasalazine (NSC 667219)

>  <Synonyms> (217)
Azulfidine, Salazopyrin, Sulphasalazine, NSC 667219

>  <Target> (217)
Apoptosis related,Autophagy,COX,Ferroptosis,Immunology & Inflammation related,NF-¦ÊB,TGF-beta/Smad

>  <Form> (217)
free base

>  <CAS> (217)
599-79-1

>  <URL> (217)
http://selleckchem.com/products/Sulfasalazine(Azulfidine).html

$$$$
Pifithrin-¦Á.cdx
csChFnd80/07312315032D

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 13 15  2  0  0  0  0
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 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (218)
1229

>  <Formula> (218)
C16H19BrN2OS

>  <MolWeight> (218)
367.30386

>  <Cat> (218)
S2929

>  <Name> (218)
Pifithrin-¦Á (PFT¦Á) HBr

>  <Synonyms> (218)
Pifithrin-¦Á hydrobromide

>  <Target> (218)
AhR,Autophagy,p53

>  <Form> (218)
HBr

>  <CAS> (218)
63208-82-2

>  <URL> (218)
http://selleckchem.com/products/pifithrin-alpha.html

$$$$
aicar.cdx
csChFnd80/07312315032D

 18 19  0  0  0  0  0  0  0  0999 V2000
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    0.0000    1.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1012    2.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2339    2.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8012    4.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5783    5.3608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0165    5.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  7  1  1  0  0  0
  1  8  1  6  0  0  0
  2  9  1  6  0  0  0
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M  END
>  <Mol_ID> (219)
1239

>  <Formula> (219)
C9H14N4O5

>  <MolWeight> (219)
258.23126

>  <Cat> (219)
S1802

>  <Name> (219)
AICAR (Acadesine)

>  <Synonyms> (219)
NSC105823, AICA Riboside

>  <Target> (219)
AMPK,Mitophagy

>  <Form> (219)
free base

>  <CAS> (219)
2627-69-2

>  <URL> (219)
http://selleckchem.com/products/Acadesine.html

$$$$
Allylthiourea.cdx
csChFnd80/07312315032D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    0.0000    2.1000    0.0000 S   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  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> (220)
1253

>  <Formula> (220)
C4H8N2S

>  <MolWeight> (220)
116.18472

>  <Cat> (220)
S4017

>  <Name> (220)
Allylthiourea

>  <Synonyms> (220)
N/A

>  <Target> (220)
ROS

>  <Form> (220)
free base

>  <CAS> (220)
109-57-9

>  <URL> (220)
http://selleckchem.com/products/allylthiourea.html

$$$$
QNZ.cdx
csChFnd80/07312315032D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    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
    3.6373    0.7000    0.0000 N   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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    1.2124    4.9000    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
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.3000    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
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    8.4871    2.1000    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
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    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
   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
   13.3368    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  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
  4 11  1  0  0  0  0
  7 12  1  0  0  0  0
 13 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
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 14 15  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (221)
1264

>  <Formula> (221)
C22H20N4O

>  <MolWeight> (221)
356.4204

>  <Cat> (221)
S4902

>  <Name> (221)
QNZ (EVP4593)

>  <Synonyms> (221)
N/A

>  <Target> (221)
NF-¦ÊB,TNF-alpha

>  <Form> (221)
free base

>  <CAS> (221)
545380-34-5

>  <URL> (221)
http://selleckchem.com/products/qnz-evp4593.html

$$$$
SC-514.cdx
csChFnd80/07312315032D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.6891    2.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6705    0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6991    3.0050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0572    1.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672    2.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7029    3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0857    3.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3046    1.8787    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    3.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    4.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839    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
  1  5  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
  6 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  4 11  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
>  <Mol_ID> (222)
1265

>  <Formula> (222)
C9H8N2OS2

>  <MolWeight> (222)
224.30262

>  <Cat> (222)
S4907

>  <Name> (222)
SC-514

>  <Synonyms> (222)
GK 01140

>  <Target> (222)
I¦ÊB/IKK

>  <Form> (222)
free base

>  <CAS> (222)
354812-17-2

>  <URL> (222)
http://selleckchem.com/products/sc-514.html

$$$$
nifuroxazide.cdx
csChFnd80/07312315032D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4032    3.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    1.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7347    4.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    1.3875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9550    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4204    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    1.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0454    1.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7430    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1382    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0454    4.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8382    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2382    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9382    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2382    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8382    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3333    2.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  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
  4  9  1  0  0  0  0
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 13 15  2  0  0  0  0
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 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (223)
1348

>  <Formula> (223)
C12H9N3O5

>  <MolWeight> (223)
275.21696

>  <Cat> (223)
S4182

>  <Name> (223)
Nifuroxazide

>  <Synonyms> (223)
N/A

>  <Target> (223)
STAT

>  <Form> (223)
free base

>  <CAS> (223)
965-52-6

>  <URL> (223)
http://selleckchem.com/products/nifuroxazide.html

$$$$
Sasapyrine.cdx
csChFnd80/07312315032D

 19 20  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
    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
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    6.0622    0.7000    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    2.1000    0.0000 O   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
    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
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.7000    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  5  1  0  0  0  0
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  1  9  1  0  0  0  0
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 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 12 17  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (224)
1352

>  <Formula> (224)
C14H10O5

>  <MolWeight> (224)
258.2262

>  <Cat> (224)
S4188

>  <Name> (224)
Sasapyrine

>  <Synonyms> (224)
NSC-49171,Salsalate

>  <Target> (224)
Immunology & Inflammation related

>  <Form> (224)
free base

>  <CAS> (224)
552-94-3

>  <URL> (224)
http://selleckchem.com/products/sasapyrine.html

$$$$
Halcinonide.cdx
csChFnd80/07312315032D

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.2047    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    0.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4236    2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8133    0.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9663    0.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 24  1  6  0  0  0
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M  END
>  <Mol_ID> (225)
1388

>  <Formula> (225)
C24H32ClFO5

>  <MolWeight> (225)
454.9592832

>  <Cat> (225)
S4098

>  <Name> (225)
Halcinonide

>  <Synonyms> (225)
SQ-18566

>  <Target> (225)
Immunology & Inflammation related

>  <Form> (225)
free base

>  <CAS> (225)
3093-35-4

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

$$$$
Cysteamine HCl.cdx
csChFnd80/07312315032D

  5  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
>  <Mol_ID> (226)
1408

>  <Formula> (226)
C2H8ClNS

>  <MolWeight> (226)
113.60962

>  <Cat> (226)
S4206

>  <Name> (226)
Cysteamine HCl

>  <Synonyms> (226)
Mercaptamine

>  <Target> (226)
Antioxidant

>  <Form> (226)
Hydrochloride

>  <CAS> (226)
156-57-0

>  <URL> (226)
http://selleckchem.com/products/cysteamine-hcl.html

$$$$
Oxaprozin.cdx
csChFnd80/07312315032D

 22 24  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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 15  7  1  0  0  0  0
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 10 21  2  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <Mol_ID> (227)
1419

>  <Formula> (227)
C18H15NO3

>  <MolWeight> (227)
293.3166

>  <Cat> (227)
S4230

>  <Name> (227)
Oxaprozin

>  <Synonyms> (227)
WY-21743,nsc 310839

>  <Target> (227)
COX

>  <Form> (227)
free base

>  <CAS> (227)
21256-18-8

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

$$$$
Daidzin.cdx
csChFnd80/07312315032D

 30 33  0  0  0  0  0  0  0  0999 V2000
    6.0580    3.4951    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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  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  2  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
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 18 19  2  0  0  0  0
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 23 18  1  0  0  0  0
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 10 25  2  0  0  0  0
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 14 29  1  1  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (228)
1437

>  <Formula> (228)
C21H20O9

>  <MolWeight> (228)
416.3781

>  <Cat> (228)
S2289

>  <Name> (228)
Daidzin

>  <Synonyms> (228)
Daidzoside, Daidzein 7-O-glucoside, Daidzein 7-glucoside

>  <Target> (228)
Dehydrogenase

>  <Form> (228)
Free Base

>  <CAS> (228)
552-66-9

>  <URL> (228)
http://selleckchem.com/products/Daidzin.html

$$$$
untitled.cdx
csChFnd80/07312315032D

 23 26  0  0  0  0  0  0  0  0999 V2000
    4.2572    1.2898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.2908    4.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16  9  1  0  0  0  0
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  1 23  1  6  0  0  0
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M  END
>  <Mol_ID> (229)
1441

>  <Formula> (229)
C13H16N6O4

>  <MolWeight> (229)
320.30394

>  <Cat> (229)
S1117

>  <Name> (229)
Triciribine (NSC 154020)

>  <Synonyms> (229)
VD-0002, vqd-002, API-2, TCN

>  <Target> (229)
Akt,DNA/RNA Synthesis,HIV

>  <Form> (229)
free base

>  <CAS> (229)
35943-35-2

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

$$$$
Pifithrin-¦Ì.cdx
csChFnd80/07312315032D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.7976    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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M  END
>  <Mol_ID> (230)
1443

>  <Formula> (230)
C8H7NO2S

>  <MolWeight> (230)
181.21168

>  <Cat> (230)
S2930

>  <Name> (230)
Pifithrin-¦Ì

>  <Synonyms> (230)
NSC 303580, PFT¦Ì, 2-Phenylethynesulfonamide

>  <Target> (230)
Autophagy,HSP (HSP90),p53

>  <Form> (230)
free base

>  <CAS> (230)
64984-31-2

>  <URL> (230)
http://selleckchem.com/products/pifithrin-u.html

$$$$
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Immunology & Inflammation related

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free base

>  <CAS> (231)
5104-49-4

>  <URL> (231)
http://selleckchem.com/products/Flurbiprofen(Ansaid).html

$$$$
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TTNPB (Arotinoid Acid)

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Ro 13-7410, AGN-191183

>  <Target> (232)
Retinoid Receptor

>  <Form> (232)
free base

>  <CAS> (232)
71441-28-6

>  <URL> (232)
http://selleckchem.com/products/ttnpb-arotinoid-acid.html

$$$$
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Tenovin-6

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>  <Target> (233)
Dehydrogenase,p53,Sirtuin

>  <Form> (233)
free base

>  <CAS> (233)
1011557-82-6

>  <URL> (233)
http://selleckchem.com/products/tenovin-6.html

$$$$
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 14 43  1  6  0  0  0
 19 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 26 47  1  6  0  0  0
 47 48  1  0  0  0  0
 32 49  1  1  0  0  0
 49 50  1  0  0  0  0
 33 51  2  0  0  0  0
 34 52  2  0  0  0  0
 29 53  1  1  0  0  0
 30 54  1  1  0  0  0
 27 55  1  1  0  0  0
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 56 41  1  0  0  0  0
 56 57  2  0  0  0  0
 24 58  1  6  0  0  0
M  END
>  <Mol_ID> (234)
1509

>  <Formula> (234)
C44H69NO12

>  <MolWeight> (234)
804.01816

>  <Cat> (234)
S5003

>  <Name> (234)
Tacrolimus (FK506)

>  <Synonyms> (234)
FK506, FR900506, Fujimycin, Prograf

>  <Target> (234)
Autophagy,FKBP,phosphatase

>  <Form> (234)
free base

>  <CAS> (234)
104987-11-3

>  <URL> (234)
http://selleckchem.com/products/FK-506-(Tacrolimus).html

$$$$
Temsirolimus.cdx
csChFnd80/07312315032D

 73 76  0  0  0  0  0  0  0  0999 V2000
   10.5798   10.2237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4144   10.9995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5035   12.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3348   13.1731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   16.2282    3.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5178    3.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 18 20  1  0  0  0  0
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 22 23  1  0  0  0  0
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 29  5  1  0  0  0  0
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 72 73  1  6  0  0  0
M  END
>  <Mol_ID> (235)
1512

>  <Formula> (235)
C56H87NO16

>  <MolWeight> (235)
1030.28708

>  <Cat> (235)
S1044

>  <Name> (235)
Temsirolimus (CCI-779)

>  <Synonyms> (235)
NSC 683864,CCI-779

>  <Target> (235)
Apoptosis related,Autophagy,mTOR

>  <Form> (235)
free base

>  <CAS> (235)
162635-04-3

>  <URL> (235)
http://selleckchem.com/products/Temsirolimus.html

$$$$
S4612 Dapson.cdx
csChFnd80/07312315032D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.5931    1.4001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1930    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9931    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4990    2.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6867    2.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3871    0.0000 N   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> (236)
1611

>  <Formula> (236)
C12H12N2O2S

>  <MolWeight> (236)
248.30088

>  <Cat> (236)
S4612

>  <Name> (236)
Dapson

>  <Synonyms> (236)
Dapsone, 4,4¡ä-Diaminodiphenyl sulfone, 4,4¡ä-Sulfonyldianiline, 4-Aminophenyl sulfone, Bis(4-aminophenyl) sulfone, DDS

>  <Target> (236)
Antibiotics

>  <Form> (236)
free base

>  <CAS> (236)
80-08-0

>  <URL> (236)
http://selleckchem.com/products/dapson.html

$$$$
S4603 Gallic acid.cdx
csChFnd80/07312315032D

 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
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    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  5 10  1  0  0  0  0
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  6  9  1  0  0  0  0
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M  END
>  <Mol_ID> (237)
1614

>  <Formula> (237)
C7H6O5

>  <MolWeight> (237)
170.11954

>  <Cat> (237)
S4603

>  <Name> (237)
Gallic acid

>  <Synonyms> (237)
3,4,5-Trihydroxybenzoic acid, Gallate, Benzoic acid

>  <Target> (237)
ROS

>  <Form> (237)
free base

>  <CAS> (237)
149-91-7

>  <URL> (237)
http://selleckchem.com/products/gallic-acid.html

$$$$
S4667 Lidocaine hydrochloride.cdx
csChFnd80/07312315032D

 18 17  0  0  0  0  0  0  0  0999 V2000
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    1.2124    6.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (238)
1656

>  <Formula> (238)
C14H23ClN2O

>  <MolWeight> (238)
270.79822

>  <Cat> (238)
S4667

>  <Name> (238)
Lidocaine hydrochloride

>  <Synonyms> (238)
Lidocaine HCL, Lidothesin, Lignocaine hydrochloride, Xyloneural

>  <Target> (238)
EGFR

>  <Form> (238)
hydrochloride

>  <CAS> (238)
73-78-9

>  <URL> (238)
http://selleckchem.com/products/lidocaine-hydrochloride.html

$$$$
S4711 Esculetin.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (239)
1669

>  <Formula> (239)
C9H6O4

>  <MolWeight> (239)
178.14154

>  <Cat> (239)
S4711

>  <Name> (239)
Esculetin

>  <Synonyms> (239)
Cichorigenin, Aesculetin

>  <Target> (239)
Lipoxygenase

>  <Form> (239)
free base

>  <CAS> (239)
305-01-1

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

$$$$
S4747 Jervine.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (240)
1693

>  <Formula> (240)
C27H39NO3

>  <MolWeight> (240)
425.60346

>  <Cat> (240)
S4747

>  <Name> (240)
Jervine

>  <Synonyms> (240)
11-Ketocyclopamine

>  <Target> (240)
Hedgehog/Smoothened

>  <Form> (240)
free base

>  <CAS> (240)
469-59-0

>  <URL> (240)
http://selleckchem.com/products/jervine.html

$$$$
S4746 (20S)-Protopanaxadiol.cdx
csChFnd80/07312315032D

 36 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (241)
1694

>  <Formula> (241)
C30H52O3

>  <MolWeight> (241)
460.73208

>  <Cat> (241)
S4746

>  <Name> (241)
(20S)-Protopanaxadiol

>  <Synonyms> (241)
20-Epiprotopanaxadiol

>  <Target> (241)
P-gp

>  <Form> (241)
free base

>  <CAS> (241)
30636-90-9

>  <URL> (241)
http://selleckchem.com/products/20s-protopanaxadiol.html

$$$$
S4743 Wogonin.cdx
csChFnd80/07312315032D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (242)
1700

>  <Formula> (242)
C16H12O5

>  <MolWeight> (242)
284.26348

>  <Cat> (242)
S4743

>  <Name> (242)
Wogonin

>  <Synonyms> (242)
Vogonin

>  <Target> (242)
CDK,Transferase

>  <Form> (242)
free base

>  <CAS> (242)
632-85-9

>  <URL> (242)
http://selleckchem.com/products/wogonin.html

$$$$
S3609 Berbamine (dihydrochloride).cdx
csChFnd80/07312315032D

 47 51  0  0  0  0  0  0  0  0999 V2000
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   14.9083    6.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.3419    2.0782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 21 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Mol_ID> (243)
1714

>  <Formula> (243)
C37H42Cl2N2O6

>  <MolWeight> (243)
681.64518

>  <Cat> (243)
S3609

>  <Name> (243)
Berbamine dihydrochloride

>  <Synonyms> (243)
BA, BBM

>  <Target> (243)
Bcr-Abl,CaMK,NF-¦ÊB

>  <Form> (243)
dihydrochloride

>  <CAS> (243)
6078-17-7

>  <URL> (243)
http://selleckchem.com/products/berbamine-dihydrochloride.html

$$$$
S3616 Asiaticoside.cdx
csChFnd80/07312315032D

 70 77  0  0  0  0  0  0  0  0999 V2000
   11.8879   14.3792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6611   15.0858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  4  9  1  0  0  0  0
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 16  9  1  1  0  0  0
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 49 53  1  1  0  0  0
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 52 70  1  0  0  0  0
M  END
>  <Mol_ID> (244)
1728

>  <Formula> (244)
C48H78O19

>  <MolWeight> (244)
959.12152

>  <Cat> (244)
S3616

>  <Name> (244)
Asiaticoside

>  <Synonyms> (244)
Ba 2742, BRN0078195, CCRIS8995, NSC166062, Emdecassol,Madecassol

>  <Target> (244)
ROS

>  <Form> (244)
free base

>  <CAS> (244)
16830-15-2

>  <URL> (244)
http://selleckchem.com/products/asiaticoside.html

$$$$
S3630 Methyl Vanillate.cdx
csChFnd80/07312315032D

 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
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    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
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    0.0000    2.0849    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
  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
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  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> (245)
1736

>  <Formula> (245)
C9H10O4

>  <MolWeight> (245)
182.1733

>  <Cat> (245)
S3630

>  <Name> (245)
Methyl Vanillate

>  <Synonyms> (245)
N/A

>  <Target> (245)
Wnt/beta-catenin

>  <Form> (245)
free base

>  <CAS> (245)
3943-74-6

>  <URL> (245)
http://selleckchem.com/products/methyl-vanillate.html

$$$$
S3661 2-Methoxy-1,4-naphthoquinone.cdx
csChFnd80/07312315032D

 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
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    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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  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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  3  8  2  0  0  0  0
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  5 10  1  0  0  0  0
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M  END
>  <Mol_ID> (246)
1751

>  <Formula> (246)
C11H8O3

>  <MolWeight> (246)
188.17942

>  <Cat> (246)
S3661

>  <Name> (246)
2-Methoxy-1,4-naphthoquinone

>  <Synonyms> (246)
N/A

>  <Target> (246)
PKC

>  <Form> (246)
free base

>  <CAS> (246)
2348-82-5

>  <URL> (246)
http://selleckchem.com/products/2-methoxy-1-4-naphthoquinone.html

$$$$
S3665 Trolox.cdx
csChFnd80/07312315032D

 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> (247)
1756

>  <Formula> (247)
C14H18O4

>  <MolWeight> (247)
250.29032

>  <Cat> (247)
S3665

>  <Name> (247)
Trolox

>  <Synonyms> (247)
N/A

>  <Target> (247)
Vitamin

>  <Form> (247)
free base

>  <CAS> (247)
53188-07-1

>  <URL> (247)
http://selleckchem.com/products/trolox.html

$$$$
S3648 Amlexanox.cdx
csChFnd80/07312315032D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2876    2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2876    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0820    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4987    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0814    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4987    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704    2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0820    4.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7418    2.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9513    2.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9518    0.0044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    2.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1578    2.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9513    4.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065    2.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065    4.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1209    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
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (248)
1777

>  <Formula> (248)
C16H14N2O4

>  <MolWeight> (248)
298.29336

>  <Cat> (248)
S3648

>  <Name> (248)
Amlexanox (AA-673)

>  <Synonyms> (248)
CHX-3673, Amoxanox

>  <Target> (248)
Immunology & Inflammation related,I¦ÊB/IKK,TBK1

>  <Form> (248)
free base

>  <CAS> (248)
68302-57-8

>  <URL> (248)
http://selleckchem.com/products/amlexanox.html

$$$$
S3745 Balsalazide disodium.cdx
csChFnd80/07312315032D

 30 27  0  0  0  0  0  0  0  0999 V2000
    2.4236    2.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    2.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    0.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    4.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    4.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    0.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    0.0749    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8548    4.9732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    4.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0638    4.2752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787    4.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787    6.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4922    4.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4998    7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6974    4.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    6.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    7.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1500    6.3570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    8.4506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3566    7.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5727    6.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7840    7.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7840    8.4506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9977    6.3502    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1752   11.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752   11.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0417    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   18.3855    6.3438    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
  3  6  2  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  2  0  0  0  0
  6 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 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  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (249)
1800

>  <Formula> (249)
C17H17N3Na2O8

>  <MolWeight> (249)
437.31172

>  <Cat> (249)
S3745

>  <Name> (249)
Balsalazide disodium

>  <Synonyms> (249)
N/A

>  <Target> (249)
Immunology & Inflammation related,Interleukins,STAT

>  <Form> (249)
disodium salt dihydrate

>  <CAS> (249)
150399-21-6

>  <URL> (249)
http://selleckchem.com/products/balsalazide-disodium.html

$$$$
S3694 Glucosamine (hydrochloride).cdx
csChFnd80/07312315032D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4290    3.5017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4035    2.1151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6220    4.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    1.3999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1910    1.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267    3.4870    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234    2.0754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6127    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392    4.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358    1.3754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7747    2.2587    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  6  0  0  0
M  END
>  <Mol_ID> (250)
1811

>  <Formula> (250)
C6H14ClNO5

>  <MolWeight> (250)
215.63206

>  <Cat> (250)
S3694

>  <Name> (250)
Glucosamine hydrochloride

>  <Synonyms> (250)
2-Amino-2-deoxy-glucose HCl, Chitosamine HCl

>  <Target> (250)
Others

>  <Form> (250)
hydrochloride

>  <CAS> (250)
66-84-2

>  <URL> (250)
http://selleckchem.com/products/glucosamine-hydrochloride.html

$$$$
S3654 Tauroursodeoxycholic Acid.cdx
csChFnd80/07312315032D

 38 41  0  0  0  0  0  0  0  0999 V2000
    7.3740    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1539    2.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3740    4.9040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7061    3.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1539    1.4205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7061    5.3285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1362    5.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6450    6.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4960    4.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    2.8115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9278    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4152    0.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1660    6.6489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7077    1.4029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4993    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    4.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5334    6.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2581    7.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    2.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4411    5.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    1.4205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8087    6.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2448    7.4505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7281    5.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3252    8.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7438    9.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8302   10.8281    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8675   11.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8811   11.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7810    9.8848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3976    2.1397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1539    4.1968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278    2.0985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    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 35  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 36  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 37  1  6  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 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 38  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  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (251)
1833

>  <Formula> (251)
C26H45NO6S

>  <MolWeight> (251)
499.7036

>  <Cat> (251)
S3654

>  <Name> (251)
Tauroursodeoxycholic Acid (TUDCA)

>  <Synonyms> (251)
N/A

>  <Target> (251)
Mitochondrial Metabolism

>  <Form> (251)
free base

>  <CAS> (251)
14605-22-2

>  <URL> (251)
http://selleckchem.com/products/tauroursodeoxycholic-acid.html

$$$$
S3940 3'-Hydroxypterostilbene.cdx
csChFnd80/07312315032D

 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> (252)
1836

>  <Formula> (252)
C16H16O4

>  <MolWeight> (252)
272.29584

>  <Cat> (252)
S3940

>  <Name> (252)
3'-Hydroxypterostilbene

>  <Synonyms> (252)
3'-HPT

>  <Target> (252)
ERK,JNK,p38 MAPK,S6 Kinase

>  <Form> (252)
free base

>  <CAS> (252)
475231-21-1

>  <URL> (252)
http://selleckchem.com/products/3-hydroxypterostilbene.html

$$$$
S3941 Pinocembrin.cdx
csChFnd80/07312315032D

 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> (253)
1837

>  <Formula> (253)
C15H12O4

>  <MolWeight> (253)
256.25338

>  <Cat> (253)
S3941

>  <Name> (253)
Pinocembrin

>  <Synonyms> (253)
Dihydrochrysin, Galangin flavanone, 5,7-Dihydroxyflavanone

>  <Target> (253)
ADC Cytotoxin,Anti-infection

>  <Form> (253)
free base

>  <CAS> (253)
480-39-7

>  <URL> (253)
http://selleckchem.com/products/pinocembrin.html

$$$$
S3981 Sinapinic Acid.cdx
csChFnd80/07312315032D

 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> (254)
1839

>  <Formula> (254)
C11H12O5

>  <MolWeight> (254)
224.20998

>  <Cat> (254)
S3981

>  <Name> (254)
Sinapinic Acid

>  <Synonyms> (254)
Sinapic acid

>  <Target> (254)
ACE,HDAC

>  <Form> (254)
free base

>  <CAS> (254)
530-59-6

>  <URL> (254)
http://selleckchem.com/products/sinapinic-acid.html

$$$$
S3839 1-Deoxynojirimycin.cdx
csChFnd80/07312315032D

 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> (255)
1845

>  <Formula> (255)
C6H13NO4

>  <MolWeight> (255)
163.17172

>  <Cat> (255)
S3839

>  <Name> (255)
1-Deoxynojirimycin

>  <Synonyms> (255)
duvoglustat, moranolin

>  <Target> (255)
Carbohydrate Metabolism

>  <Form> (255)
free base

>  <CAS> (255)
19130-96-2

>  <URL> (255)
http://selleckchem.com/products/1-deoxynojirimycin.html

$$$$
S3817 Harmine hydrochloride.cdx
csChFnd80/07312315032D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.2770    2.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8858    3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9751    4.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1192    1.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8043    4.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433    5.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3108    4.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5318    1.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6181    5.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    3.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1206    3.0422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8917    5.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    5.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7130    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  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  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (256)
1848

>  <Formula> (256)
C13H13ClN2O

>  <MolWeight> (256)
248.70812

>  <Cat> (256)
S3817

>  <Name> (256)
Harmine hydrochloride

>  <Synonyms> (256)
Telepathine hydrochloride

>  <Target> (256)
5-HT Receptor,ADC Cytotoxin,DYRK,MAO

>  <Form> (256)
hydrochloride

>  <CAS> (256)
343-27-1

>  <URL> (256)
http://selleckchem.com/products/harmine-hydrochloride.html

$$$$
S3819 Decursinol angelate.cdx
csChFnd80/07312315032D

 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
    0.0000    6.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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> (257)
1849

>  <Formula> (257)
C19H20O5

>  <MolWeight> (257)
328.3591

>  <Cat> (257)
S3819

>  <Name> (257)
Decursinol angelate

>  <Synonyms> (257)
N/A

>  <Target> (257)
PKC

>  <Form> (257)
free base

>  <CAS> (257)
130848-06-5

>  <URL> (257)
http://selleckchem.com/products/decursinol-angelate.html

$$$$
S3824 Quercitrin.cdx
csChFnd80/07312315032D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    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
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889    6.9967    0.0000 C   0  0  1  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    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    8.3967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    9.0935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2821    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9138    6.9902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9175    8.3902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7107   10.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    6.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1318    9.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  6  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 22  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  6  0  0  0
 26 31  1  6  0  0  0
 26 29  1  0  0  0  0
 29 32  1  1  0  0  0
M  END
>  <Mol_ID> (258)
1853

>  <Formula> (258)
C21H20O11

>  <MolWeight> (258)
448.3769

>  <Cat> (258)
S3824

>  <Name> (258)
Quercitrin

>  <Synonyms> (258)
3-rhamnosyl quercetin, Sophoretin, Meletin, Xanthaurine

>  <Target> (258)
Immunology & Inflammation related

>  <Form> (258)
free base

>  <CAS> (258)
522-12-3

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

$$$$
S3833 Amentoflavone.cdx
csChFnd80/07312315032D

 40 45  0  0  0  0  0  0  0  0999 V2000
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   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
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    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
    4.8497    7.7000    0.0000 O   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
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 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
    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
   12.1244    3.5000    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 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    3.5000    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
   13.3368    4.2000    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
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 14 20  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  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
 26 28  2  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
 31 32  1  0  0  0  0
 25 32  2  0  0  0  0
 32 33  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 34 40  2  0  0  0  0
 16 31  1  0  0  0  0
M  END
>  <Mol_ID> (259)
1859

>  <Formula> (259)
C30H18O10

>  <MolWeight> (259)
538.45792

>  <Cat> (259)
S3833

>  <Name> (259)
Amentoflavone

>  <Synonyms> (259)
Didemethyl Ginkgetin

>  <Target> (259)
P450 (e.g. CYP17)

>  <Form> (259)
free base

>  <CAS> (259)
1617-53-4

>  <URL> (259)
http://selleckchem.com/products/amentoflavone.html

$$$$
S3842 Isoquercitrin.cdx
csChFnd80/07312315032D

 33 36  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
    2.4249    6.3000    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    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    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
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4870    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 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    0.0000    0.0000 O   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
    8.4870    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    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
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 23 14  1  6  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
 27 29  1  6  0  0  0
 29 30  1  0  0  0  0
 26 31  1  1  0  0  0
 25 32  1  6  0  0  0
 24 33  1  1  0  0  0
M  END
>  <Mol_ID> (260)
1866

>  <Formula> (260)
C21H20O12

>  <MolWeight> (260)
464.3763

>  <Cat> (260)
S3842

>  <Name> (260)
Isoquercitrin

>  <Synonyms> (260)
Hirsutrin, 3-Glucosylquercetin, Quercetin 3-o-glucopyranoside

>  <Target> (260)
Wnt/beta-catenin

>  <Form> (260)
free base

>  <CAS> (260)
482-35-9

>  <URL> (260)
http://selleckchem.com/products/isoquercitrin.html

$$$$
S3771 Stachydrine.cdx
csChFnd80/07312315032D

 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> (261)
1872

>  <Formula> (261)
C7H13NO2

>  <MolWeight> (261)
143.18362

>  <Cat> (261)
S3771

>  <Name> (261)
Stachydrine

>  <Synonyms> (261)
Proline betaine, L-stachydrine, Methyl hygrate betaine

>  <Target> (261)
NF-¦ÊB

>  <Form> (261)
inner salt

>  <CAS> (261)
471-87-4

>  <URL> (261)
http://selleckchem.com/products/stachydrine.html

$$$$
S3773 Tyrosol.cdx
csChFnd80/07312315032D

 10 10  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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  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  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (262)
1873

>  <Formula> (262)
C8H10O2

>  <MolWeight> (262)
138.1638

>  <Cat> (262)
S3773

>  <Name> (262)
Tyrosol

>  <Synonyms> (262)
4-Hydroxyphenylethanol, 4-Hydroxyphenethyl alcohol, 2-(4-Hydroxyphenyl)ethanol

>  <Target> (262)
NF-¦ÊB

>  <Form> (262)
free base

>  <CAS> (262)
501-94-0

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

$$$$
S3758 Sinomenine hydrochloride.cdx
csChFnd80/07312315032D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  7 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
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  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
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  8 19  1  6  0  0  0
  7 20  1  6  0  0  0
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 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 16 24  1  0  0  0  0
 21 25  1  6  0  0  0
 25 20  1  6  0  0  0
M  CFW  27 BOND_GSTEREO 4
M  END
>  <Mol_ID> (263)
1879

>  <Formula> (263)
C19H24ClNO4

>  <MolWeight> (263)
365.85116

>  <Cat> (263)
S3758

>  <Name> (263)
Sinomenine hydrochloride

>  <Synonyms> (263)
Cucoline hydrochloride, Kukoline hydrochloride, Sabianine A hydrochloride

>  <Target> (263)
Autophagy,Immunology & Inflammation related

>  <Form> (263)
hydrochloride

>  <CAS> (263)
6080-33-7

>  <URL> (263)
http://selleckchem.com/products/sinomenine-hydrochloride.html

$$$$
S3783 Echinacoside.cdx
csChFnd80/07312315032D

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 29 38  1  6  0  0  0
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M  END
>  <Mol_ID> (264)
1883

>  <Formula> (264)
C35H46O20

>  <MolWeight> (264)
786.72774

>  <Cat> (264)
S3783

>  <Name> (264)
Echinacoside

>  <Synonyms> (264)
N/A

>  <Target> (264)
Tyrosinase

>  <Form> (264)
free base

>  <CAS> (264)
82854-37-3

>  <URL> (264)
http://selleckchem.com/products/echinacoside.html

$$$$
S3786 Glabridin.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (265)
1885

>  <Formula> (265)
C20H20O4

>  <MolWeight> (265)
324.3704

>  <Cat> (265)
S3786

>  <Name> (265)
Glabridin

>  <Synonyms> (265)
Q-100692, KB-289522, LS-176045

>  <Target> (265)
GABA Receptor,PPAR

>  <Form> (265)
free base

>  <CAS> (265)
59870-68-7

>  <URL> (265)
http://selleckchem.com/products/glabridin.html

$$$$
S3787 Picroside I.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (266)
1886

>  <Formula> (266)
C24H28O11

>  <MolWeight> (266)
492.47252

>  <Cat> (266)
S3787

>  <Name> (266)
Picroside I

>  <Synonyms> (266)
6'-Cinnamoylcatalpol

>  <Target> (266)
Anti-infection

>  <Form> (266)
free base

>  <CAS> (266)
27409-30-9

>  <URL> (266)
http://selleckchem.com/products/picroside-i.html

$$$$
S3930 Liquiritin.cdx
csChFnd80/07312315032D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (267)
1892

>  <Formula> (267)
C21H22O9

>  <MolWeight> (267)
418.39398

>  <Cat> (267)
S3930

>  <Name> (267)
Liquiritin

>  <Synonyms> (267)
Liquiritoside, Liquiritigenin-4'-O-glucoside

>  <Target> (267)
AKR1C

>  <Form> (267)
free base

>  <CAS> (267)
551-15-5

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

$$$$
S3932 Astilbin.cdx
csChFnd80/07312315032D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0942    6.3287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 12  6  1  6  0  0  0
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M  END
>  <Mol_ID> (268)
1893

>  <Formula> (268)
C21H22O11

>  <MolWeight> (268)
450.39278

>  <Cat> (268)
S3932

>  <Name> (268)
Astilbin

>  <Synonyms> (268)
Isoastilbin, Neoastilbin, Neoisoastilbin, Taxifolin 3-O-rhamnoside, Taxifolin 3-rhamnoside

>  <Target> (268)
Immunology & Inflammation related

>  <Form> (268)
free base

>  <CAS> (268)
29838-67-3

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

$$$$
S3837 Echinocystic acid.cdx
csChFnd80/07312315032D

 37 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (269)
1898

>  <Formula> (269)
C30H48O4

>  <MolWeight> (269)
472.69972

>  <Cat> (269)
S3837

>  <Name> (269)
Echinocystic acid

>  <Synonyms> (269)
N/A

>  <Target> (269)
Immunology & Inflammation related

>  <Form> (269)
free base

>  <CAS> (269)
510-30-5

>  <URL> (269)
http://selleckchem.com/products/echinocystic-acid.html

$$$$
S3811 Ginsenoside Re.cdx
csChFnd80/07312315032D

 72 78  0  0  0  0  0  0  0  0999 V2000
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    7.2732   13.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2724   14.4213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.0868   14.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5678   15.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9448   16.1469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8408   15.0742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3598   13.7619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9829   13.5223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5019   12.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3979   11.1373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2559   12.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2178   15.3139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4257   17.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5513   18.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355   13.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3253    9.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589   16.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181   15.8137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9946   17.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4200   11.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483   11.6204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.6192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611   13.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9556   15.2168    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
  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
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  4  8  1  1  0  0  0
  5  9  1  6  0  0  0
  6 10  1  1  0  0  0
 12 13  1  0  0  0  0
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 15 16  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
 27 39  1  0  0  0  0
 23 39  1  0  0  0  0
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 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 47 52  1  0  0  0  0
 53 54  1  0  0  0  0
 52 53  1  1  0  0  0
 51 55  1  6  0  0  0
 50 56  1  1  0  0  0
 49 57  1  6  0  0  0
 48 46  1  1  0  0  0
 40 46  1  0  0  0  0
 44 58  1  0  0  0  0
 34 40  1  0  0  0  0
 39 59  1  1  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 36 62  1  1  0  0  0
 25 63  1  1  0  0  0
 28 22  1  6  0  0  0
 13 22  1  0  0  0  0
 14 11  1  1  0  0  0
  2 11  1  0  0  0  0
 35 64  1  1  0  0  0
 40 65  1  1  0  0  0
 31 66  1  6  0  0  0
 38 67  1  6  0  0  0
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 30 69  1  1  0  0  0
 34 70  1  6  0  0  0
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  2 72  1  1  0  0  0
M  END
>  <Mol_ID> (270)
1907

>  <Formula> (270)
C48H82O18

>  <MolWeight> (270)
947.15388

>  <Cat> (270)
S3811

>  <Name> (270)
Ginsenoside Re

>  <Synonyms> (270)
Panaxoside Re, Sanchinoside Re, Chikusetsusaponin Ivc

>  <Target> (270)
Beta Amyloid,JNK,NF-¦ÊB

>  <Form> (270)
free base

>  <CAS> (270)
52286-59-6

>  <URL> (270)
http://selleckchem.com/products/ginsenoside-re.html

$$$$
S3888 3,4`,5-Trimethoxy-trans-stilbene.cdx
csChFnd80/07312315032D

 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> (271)
1912

>  <Formula> (271)
C17H18O3

>  <MolWeight> (271)
270.32302

>  <Cat> (271)
S3888

>  <Name> (271)
3,4',5-Trimethoxy-trans-stilbene

>  <Synonyms> (271)
MR-3

>  <Target> (271)
p38 MAPK

>  <Form> (271)
free base

>  <CAS> (271)
22255-22-7

>  <URL> (271)
http://selleckchem.com/products/3-4-5-trimethoxy-trans-stilbene.html

$$$$
S3883 Protopine.cdx
csChFnd80/07312315032D

 26 30  0  0  0  0  0  0  0  0999 V2000
    4.5804    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3690    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211    3.9267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247    1.6614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    4.1981    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
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  6  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
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  1  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  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 17  1  0  0  0  0
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 24 19  1  0  0  0  0
 13 25  2  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <Mol_ID> (272)
1921

>  <Formula> (272)
C20H19NO5

>  <MolWeight> (272)
353.36856

>  <Cat> (272)
S3883

>  <Name> (272)
Protopine

>  <Synonyms> (272)
Corydinine, Fumarine, Biflorine, Macleyine

>  <Target> (272)
ADC Cytotoxin,Calcium Channel

>  <Form> (272)
free base

>  <CAS> (272)
130-86-9

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

$$$$
S3802 Trigonelline Hydrochloride.cdx
csChFnd80/07312315032D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.4322    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    3.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    3.5180    0.0000 O   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
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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  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  1  0  0  0  0
  2  7  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (273)
1924

>  <Formula> (273)
C7H8ClNO2

>  <MolWeight> (273)
173.59692

>  <Cat> (273)
S3802

>  <Name> (273)
Trigonelline Hydrochloride

>  <Synonyms> (273)
Nicotinic acid N-methylbetaine Hydrochloride, Coffearine Hydrochloride, Gynesine Hydrochloride

>  <Target> (273)
Bacterial

>  <Form> (273)
chloride

>  <CAS> (273)
6138-41-6

>  <URL> (273)
http://selleckchem.com/products/trigonelline-hydrochloride.html

$$$$
S3804 Alpha-Mangostin.cdx
csChFnd80/07312315032D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8632    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    0.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    2.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6993    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454    7.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    7.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    2.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3493    2.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5662    2.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3412    4.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1710    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
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 12  2  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
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 21  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
>  <Mol_ID> (274)
1926

>  <Formula> (274)
C24H26O6

>  <MolWeight> (274)
410.45964

>  <Cat> (274)
S3804

>  <Name> (274)
Alpha-Mangostin

>  <Synonyms> (274)
N/A

>  <Target> (274)
Dehydrogenase,STING

>  <Form> (274)
free base

>  <CAS> (274)
6147-11-1

>  <URL> (274)
http://selleckchem.com/products/alpha-mangostin.html

$$$$
S3808 Mangiferin.cdx
csChFnd80/07312315032D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4961    4.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4961    5.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    3.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7132    6.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3011    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    4.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    2.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9238    4.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    2.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9207    5.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1031    5.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    3.5216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1392    3.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1377    6.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8920    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    4.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    2.1158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3637    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3281    5.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    3.5195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6432    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0895    1.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5691    3.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5682    6.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    2.1114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2015    4.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    1.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5336    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  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
 13  7  1  1  0  0  0
  7 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 11  2  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
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 19 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  1  0  0  0
 22 28  1  1  0  0  0
 22 26  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (275)
1928

>  <Formula> (275)
C19H18O11

>  <MolWeight> (275)
422.33962

>  <Cat> (275)
S3808

>  <Name> (275)
Mangiferin

>  <Synonyms> (275)
Alpizarin, Chinomin, Hedysarid

>  <Target> (275)
NF-¦ÊB,Nrf2

>  <Form> (275)
free base

>  <CAS> (275)
4773-96-0

>  <URL> (275)
http://selleckchem.com/products/mangiferin.html

$$$$
S3901 Astragaloside IV.cdx
csChFnd80/07312315032D

 58 65  0  0  0  0  0  0  0  0999 V2000
    9.6984    9.2105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4740    8.5036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9007    8.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4602    9.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6984   10.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4740    7.0593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2549    9.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480    9.2364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9007    7.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9090   11.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7465    6.3343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2584    6.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0158    8.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480   10.6287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4779    8.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6659    7.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7465    4.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0509    7.0503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1859    5.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9584    5.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4140   11.1992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9684   12.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3011    9.9945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9715    4.2274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8384    6.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6264   11.8992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7011    9.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9756    2.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2132    4.9492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6317    7.0470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9079   12.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7459   13.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2364   10.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2474    2.0903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4215    4.2517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4161    6.3429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6298    8.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9085   13.8162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5399   14.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4317    2.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2474    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6339    4.9517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4161    4.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197    9.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0266   14.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6441    2.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0507    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    6.3378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1841   15.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1448   15.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8692   13.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9732    7.6164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4740    5.6593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260   12.3908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2132    6.3492    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
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  4  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 55  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 56  1  6  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  1  0  0  0
 15 23  1  0  0  0  0
 24 17  1  1  0  0  0
 18 25  1  1  0  0  0
 21 26  1  0  0  0  0
 21 23  1  0  0  0  0
 21 57  1  6  0  0  0
 23 27  1  1  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 30 25  1  1  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  6  0  0  0
 28 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 37  1  0  0  0  0
 31 38  1  0  0  0  0
 32 39  1  0  0  0  0
 34 40  1  0  0  0  0
 34 41  1  1  0  0  0
 35 42  1  1  0  0  0
 35 40  1  0  0  0  0
 36 43  1  0  0  0  0
 36 44  1  6  0  0  0
 37 45  1  0  0  0  0
 38 46  1  1  0  0  0
 38 39  1  0  0  0  0
 40 47  1  6  0  0  0
 41 48  1  0  0  0  0
 43 49  1  0  0  0  0
 43 50  1  1  0  0  0
 45 49  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  0  0  0  0
 46 53  1  0  0  0  0
 49 54  1  6  0  0  0
 29 58  1  6  0  0  0
M  END
>  <Mol_ID> (276)
1934

>  <Formula> (276)
C41H68O14

>  <MolWeight> (276)
784.97022

>  <Cat> (276)
S3901

>  <Name> (276)
Astragaloside IV

>  <Synonyms> (276)
AST-IV, AS-IV

>  <Target> (276)
Akt,ERK,JNK,mTOR,NF-¦ÊB

>  <Form> (276)
free base

>  <CAS> (276)
84687-43-4

>  <URL> (276)
http://selleckchem.com/products/sastragaloside-iv.html

$$$$
S3790 Methyl gallate.cdx
csChFnd80/07312315032D

 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> (277)
1938

>  <Formula> (277)
C8H8O5

>  <MolWeight> (277)
184.14612

>  <Cat> (277)
S3790

>  <Name> (277)
Methyl gallate

>  <Synonyms> (277)
Methylgallate, Gallic acid methyl ester, Gallicin

>  <Target> (277)
Immunology & Inflammation related

>  <Form> (277)
free base

>  <CAS> (277)
99-24-1

>  <URL> (277)
http://selleckchem.com/products/methyl-gallate.html

$$$$
S3931 Ginsenoside Rd.cdx
csChFnd80/07312315032D

 69 75  0  0  0  0  0  0  0  0999 V2000
   13.4161    8.4662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5923    7.7521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1667    7.7521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4161    9.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8733    8.4662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5923    6.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923    8.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    6.2925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9275    8.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    9.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923   10.6190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (278)
1947

>  <Formula> (278)
C48H82O18

>  <MolWeight> (278)
947.15388

>  <Cat> (278)
S3931

>  <Name> (278)
Ginsenoside Rd

>  <Synonyms> (278)
Panaxoside Rd, Sanchinoside Rd

>  <Target> (278)
Calcium Channel,COX,NF-¦ÊB,NOS,P450 (e.g. CYP17)

>  <Form> (278)
free base

>  <CAS> (278)
52705-93-8

>  <URL> (278)
http://selleckchem.com/products/ginsenoside-rd.html

$$$$
S3765 Picroside II.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (279)
1948

>  <Formula> (279)
C23H28O13

>  <MolWeight> (279)
512.46062

>  <Cat> (279)
S3765

>  <Name> (279)
Picroside II

>  <Synonyms> (279)
6-Vanilloylcatalpol, Vanilloyl catalpol

>  <Target> (279)
Immunology & Inflammation related

>  <Form> (279)
free base

>  <CAS> (279)
39012-20-9

>  <URL> (279)
http://selleckchem.com/products/picroside-ii.html

$$$$
LY2109761.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (280)
1956

>  <Formula> (280)
C26H27N5O2

>  <MolWeight> (280)
441.52488

>  <Cat> (280)
S2704

>  <Name> (280)
LY2109761

>  <Synonyms> (280)
N/A

>  <Target> (280)
Apoptosis related,Autophagy,TGF-beta/Smad

>  <Form> (280)
Free Base

>  <CAS> (280)
700874-71-1

>  <URL> (280)
http://selleckchem.com/products/ly2109761.html

$$$$
INCB28060.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (281)
1957

>  <Formula> (281)
C23H17FN6O

>  <MolWeight> (281)
412.4190832

>  <Cat> (281)
S2788

>  <Name> (281)
Capmatinib (INCB28060)

>  <Synonyms> (281)
INC280, NVP-INC280

>  <Target> (281)
Apoptosis related,c-Met,Wnt/beta-catenin

>  <Form> (281)
Free Base

>  <CAS> (281)
1029712-80-8

>  <URL> (281)
http://selleckchem.com/products/incb28060.html

$$$$
Plerixafor 8HCl.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (282)
1958

>  <Formula> (282)
C28H62Cl8N8

>  <MolWeight> (282)
794.46948

>  <Cat> (282)
S3013

>  <Name> (282)
Plerixafor (AMD3100) 8HCl

>  <Synonyms> (282)
JM 3100 8HCl,Plerixafor Octahydrochloride,AMD3100 octahydrochloride,SID791 octahydrochloride

>  <Target> (282)
CXCR,HIV

>  <Form> (282)
Octahydrochloride

>  <CAS> (282)
155148-31-5

>  <URL> (282)
http://selleckchem.com/products/plerixafor-8hcl-db06809.html

$$$$
LY364947.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (283)
1960

>  <Formula> (283)
C17H12N4

>  <MolWeight> (283)
272.30398

>  <Cat> (283)
S2805

>  <Name> (283)
LY364947

>  <Synonyms> (283)
HTS 466284

>  <Target> (283)
Casein Kinase,Mixed Lineage Kinase,RIP kinase,TGF-beta/Smad

>  <Form> (283)
Free Base

>  <CAS> (283)
396129-53-6

>  <URL> (283)
http://selleckchem.com/products/ly364947.html

$$$$
Torin 1.cdx
csChFnd80/07312315032D

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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
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 12 13  2  0  0  0  0
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  8 14  2  0  0  0  0
  9 11  2  0  0  0  0
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 16 25  1  0  0  0  0
 20 25  1  0  0  0  0
 12 18  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 28 32  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
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 40 41  1  0  0  0  0
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 29 36  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
>  <Mol_ID> (284)
1962

>  <Formula> (284)
C35H28F3N5O2

>  <MolWeight> (284)
607.6243296

>  <Cat> (284)
S2827

>  <Name> (284)
Torin 1

>  <Synonyms> (284)
N/A

>  <Target> (284)
Autophagy,mTOR

>  <Form> (284)
Free Base

>  <CAS> (284)
1222998-36-8

>  <URL> (284)
http://selleckchem.com/products/torin-1.html

$$$$
TG 100713.cdx
csChFnd80/07312315032D

 19 21  0  0  0  0  0  0  0  0999 V2000
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   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
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  7 16  2  0  0  0  0
 11 16  1  0  0  0  0
 10 17  1  0  0  0  0
  8 18  1  0  0  0  0
  3 13  1  0  0  0  0
  1 19  1  0  0  0  0
M  END
>  <Mol_ID> (285)
1967

>  <Formula> (285)
C12H10N6O

>  <MolWeight> (285)
254.2474

>  <Cat> (285)
S2870

>  <Name> (285)
TG100713

>  <Synonyms> (285)
N/A

>  <Target> (285)
PI3K

>  <Form> (285)
Free Base

>  <CAS> (285)
925705-73-3

>  <URL> (285)
http://selleckchem.com/products/tg-100713.html

$$$$
KY02111.cdx
csChFnd80/07312315032D

 25 27  0  0  0  0  0  0  0  0999 V2000
   11.7779    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2028    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2028    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7779    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1406    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3531    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5655    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1406    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4152    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6277    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4152    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.4834    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  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  1  9  1  0  0  0  0
 12 13  1  0  0  0  0
  4 12  1  0  0  0  0
 14 15  1  0  0  0  0
  3 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
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 19 21  2  0  0  0  0
 23 25  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
>  <Mol_ID> (286)
1970

>  <Formula> (286)
C18H17ClN2O3S

>  <MolWeight> (286)
376.85718

>  <Cat> (286)
S7096

>  <Name> (286)
KY02111

>  <Synonyms> (286)
N/A

>  <Target> (286)
Wnt/beta-catenin

>  <Form> (286)
free base

>  <CAS> (286)
1118807-13-8

>  <URL> (286)
http://selleckchem.com/products/ky02111.html

$$$$
EPZ004777.cdx
csChFnd80/07312315032D

 39 42  0  0  0  0  0  0  0  0999 V2000
   10.4479    5.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3221    4.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5032    3.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2196    4.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2516    1.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5352    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    2.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1258    1.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2936    2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0705    2.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7315    4.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8573    5.2745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6995    6.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4159    7.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2667    5.5479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6017    5.1262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4153    6.2656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5831    7.3914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2552    6.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0047    8.7264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8152    6.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0453    3.7983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3326    9.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3211   10.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9861   10.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1725    9.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5507    8.4800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7574    9.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7459   10.5899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5277   11.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5162   12.6798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  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  6  1  0  0  0  0
  9 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
  4 16  2  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  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 23  1  0  0  0  0
 26 28  1  1  0  0  0
 25 29  1  6  0  0  0
 24 30  1  6  0  0  0
 23 19  1  1  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 28  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 32  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (287)
1980

>  <Formula> (287)
C28H41N7O4

>  <MolWeight> (287)
539.66964

>  <Cat> (287)
S7353

>  <Name> (287)
EPZ004777

>  <Synonyms> (287)
N/A

>  <Target> (287)
Apoptosis related,DOT1,Histone Methyltransferase

>  <Form> (287)
free base

>  <CAS> (287)
1338466-77-5

>  <URL> (287)
http://selleckchem.com/products/epz004777.html

$$$$
PP1.cdx
csChFnd80/07312315032D

 21 23  0  0  0  0  0  0  0  0999 V2000
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    0.0000    3.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564    2.6537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.7863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6186    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606    0.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5143    1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    6.2458    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  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
  7 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
  9 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 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> (288)
1983

>  <Formula> (288)
C16H19N5

>  <MolWeight> (288)
281.35556

>  <Cat> (288)
S7060

>  <Name> (288)
PP1

>  <Synonyms> (288)
AGL 1872, EI 275

>  <Target> (288)
Src

>  <Form> (288)
free base

>  <CAS> (288)
172889-26-8

>  <URL> (288)
http://selleckchem.com/products/pp1.html

$$$$
SANT-1.cdx
csChFnd80/07312315032D

 28 31  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
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  8  9  2  0  0  0  0
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M  END
>  <Mol_ID> (289)
1992

>  <Formula> (289)
C23H27N5

>  <MolWeight> (289)
373.49398

>  <Cat> (289)
S7092

>  <Name> (289)
SANT-1

>  <Synonyms> (289)
N/A

>  <Target> (289)
Hedgehog/Smoothened

>  <Form> (289)
free base

>  <CAS> (289)
304909-07-7

>  <URL> (289)
http://selleckchem.com/products/sant-1.html

$$$$
RKI-1447.cdx
csChFnd80/07312315032D

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  3  4  2  0  0  0  0
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M  END
>  <Mol_ID> (290)
2002

>  <Formula> (290)
C16H14N4O2S

>  <MolWeight> (290)
326.37296

>  <Cat> (290)
S7195

>  <Name> (290)
RKI-1447

>  <Synonyms> (290)
N/A

>  <Target> (290)
ROCK

>  <Form> (290)
free base

>  <CAS> (290)
1342278-01-6

>  <URL> (290)
http://selleckchem.com/products/rki-1447.html

$$$$
S3872 Guaiacol.cdx
csChFnd80/07312315032D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4266    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0013    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    2.0978    0.0000 C   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
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M  END
>  <Mol_ID> (291)
2008

>  <Formula> (291)
C7H8O2

>  <MolWeight> (291)
124.13722

>  <Cat> (291)
S3872

>  <Name> (291)
Guaiacol

>  <Synonyms> (291)
o-methoxyphenol, 2-hydroxyanisole, O-methylcatechol

>  <Target> (291)
COX,NF-¦ÊB

>  <Form> (291)
free base

>  <CAS> (291)
90-05-1

>  <URL> (291)
http://selleckchem.com/products/guaiacol.html

$$$$
S3923 Ginsenoside Rg1.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (292)
2015

>  <Formula> (292)
C42H72O14

>  <MolWeight> (292)
801.01268

>  <Cat> (292)
S3923

>  <Name> (292)
Ginsenoside Rg1

>  <Synonyms> (292)
Ginsenoside A2, Panaxoside A, Panaxoside Rg1, Sanchinoside C1, Sanchinoside Rg1

>  <Target> (292)
Beta Amyloid,NF-¦ÊB

>  <Form> (292)
free base

>  <CAS> (292)
22427-39-0

>  <URL> (292)
http://selleckchem.com/products/ginsenoside-rg1.html

$$$$
S3924 Ginsenoside Rb1.cdx
csChFnd80/07312315032D

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   16.8359   10.6984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   16.6099   16.2647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1765   16.3122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.0411   17.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4491   18.3806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0027   16.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430    3.4315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6078    1.3892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8679    1.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2307   16.8945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3430    2.0215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1717    4.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4761   16.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2399   18.2652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1717    1.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6380   16.8821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4418   18.9717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0372   18.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6209   18.2882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.8085   16.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4658   20.3715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7919   18.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0190   16.7584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1660    7.2568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9841    5.2975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6023   11.0822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1005   11.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 13 20  1  0  0  0  0
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 17 21  1  0  0  0  0
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 21 25  1  1  0  0  0
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 24 28  1  6  0  0  0
 29 25  1  1  0  0  0
 30 26  1  1  0  0  0
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 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
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 31 36  1  0  0  0  0
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 43 51  1  0  0  0  0
 43 52  1  0  0  0  0
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 44 54  1  0  0  0  0
 45 55  1  6  0  0  0
 47 56  1  0  0  0  0
 48 57  1  6  0  0  0
 49 58  1  0  0  0  0
 53 59  1  0  0  0  0
 54 60  1  0  0  0  0
 54 61  1  6  0  0  0
 62 58  1  1  0  0  0
 59 63  1  0  0  0  0
 59 64  1  1  0  0  0
 60 65  1  1  0  0  0
 60 63  1  0  0  0  0
 62 66  1  0  0  0  0
 62 67  1  0  0  0  0
 63 68  1  6  0  0  0
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 66 70  1  0  0  0  0
 67 71  1  0  0  0  0
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 73 76  1  6  0  0  0
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M  END
>  <Mol_ID> (293)
2016

>  <Formula> (293)
C54H92O23

>  <MolWeight> (293)
1109.29448

>  <Cat> (293)
S3924

>  <Name> (293)
Ginsenoside Rb1

>  <Synonyms> (293)
Gypenoside ¢ó

>  <Target> (293)
ATPase,IFN,IRAK,NF-¦ÊB,NOS,TLR,TNF-alpha

>  <Form> (293)
free base

>  <CAS> (293)
41753-43-9

>  <URL> (293)
http://selleckchem.com/products/ginsenoside-rb1.html

$$$$
S3868 Harmine.cdx
csChFnd80/07312315032D

 16 18  0  0  0  0  0  0  0  0999 V2000
    6.3186    2.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0313    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    3.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238    2.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983    0.1451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4312    1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4198    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1355    2.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    0.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (294)
2023

>  <Formula> (294)
C13H12N2O

>  <MolWeight> (294)
212.24718

>  <Cat> (294)
S3868

>  <Name> (294)
Harmine

>  <Synonyms> (294)
Telepathine

>  <Target> (294)
MAO,PPAR

>  <Form> (294)
free base

>  <CAS> (294)
442-51-3

>  <URL> (294)
http://selleckchem.com/products/harmine.html

$$$$
S3869 Methyl protocatechuate.cdx
csChFnd80/07312315032D

 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> (295)
2024

>  <Formula> (295)
C8H8O4

>  <MolWeight> (295)
168.14672

>  <Cat> (295)
S3869

>  <Name> (295)
Methyl protocatechuate

>  <Synonyms> (295)
Methyl 3,4-dihydroxybenzoate; 3,4-Dihydroxybenzoic acid methyl ester; Protocatechuic Acid Methyl Ester

>  <Target> (295)
Others

>  <Form> (295)
free base

>  <CAS> (295)
2150-43-8

>  <URL> (295)
http://selleckchem.com/products/methyl-protocatechuate.html

$$$$
S3850 Glucosamine sulfate.cdx
csChFnd80/07312315032D

 17 15  0  0  0  0  0  0  0  0999 V2000
    3.9139    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5139    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9139    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.1413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.1413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    8.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  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
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  6  0  0  0
  7 10  1  0  0  0  0
  7 11  1  6  0  0  0
  8 12  1  0  0  0  0
  8 13  1  6  0  0  0
 10 14  1  0  0  0  0
 10 15  1  1  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (296)
2027

>  <Formula> (296)
C6H15NO9S

>  <MolWeight> (296)
277.2496

>  <Cat> (296)
S3850

>  <Name> (296)
Glucosamine sulfate

>  <Synonyms> (296)
D-Glucosaminesulfate, D-Glucosamine sulphate

>  <Target> (296)
Others

>  <Form> (296)
sulfate

>  <CAS> (296)
29031-19-4

>  <URL> (296)
http://selleckchem.com/products/glucosamine-sulfate.html

$$$$
S3855 Ethyl ferulate.cdx
csChFnd80/07312315032D

 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> (297)
2030

>  <Formula> (297)
C12H14O4

>  <MolWeight> (297)
222.23716

>  <Cat> (297)
S3855

>  <Name> (297)
Ethyl ferulate

>  <Synonyms> (297)
Ferulic acid ethyl ester, Ethyl 4'-hydroxy-3'-methoxycinnamate, Ethyl 3-(4-hydroxy-3-methoxyphenyl)acrylate

>  <Target> (297)
Others

>  <Form> (297)
free base

>  <CAS> (297)
4046-02-0

>  <URL> (297)
http://selleckchem.com/products/ethyl-ferulate.html

$$$$
S3905 Iso-Steviol.cdx
csChFnd80/07312315032D

 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> (298)
2045

>  <Formula> (298)
C20H30O3

>  <MolWeight> (298)
318.4504

>  <Cat> (298)
S3905

>  <Name> (298)
Iso-Steviol

>  <Synonyms> (298)
N/A

>  <Target> (298)
Others

>  <Form> (298)
free base

>  <CAS> (298)
27975-19-5

>  <URL> (298)
http://selleckchem.com/products/iso-steviol.html

$$$$
S4809 3-Indolepropionic acid.cdx
csChFnd80/07312315032D

 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> (299)
2053

>  <Formula> (299)
C11H11NO2

>  <MolWeight> (299)
189.21054

>  <Cat> (299)
S4809

>  <Name> (299)
3-Indolepropionic acid

>  <Synonyms> (299)
indole-3-propionic acid, Indolepropionic acid

>  <Target> (299)
Others

>  <Form> (299)
free base

>  <CAS> (299)
830-96-6

>  <URL> (299)
http://selleckchem.com/products/3-indolepropionic-acid.html

$$$$
S4785 Nicotinamide N-oxide.cdx
csChFnd80/07312315032D

 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> (300)
2060

>  <Formula> (300)
C6H6N2O2

>  <MolWeight> (300)
138.12404

>  <Cat> (300)
S4785

>  <Name> (300)
Nicotinamide N-oxide

>  <Synonyms> (300)
Nicotinamide 1-oxide, 1-oxynicotinamide, 1-Oxy-nicotinamide

>  <Target> (300)
CXCR

>  <Form> (300)
free base

>  <CAS> (300)
1986-81-8

>  <URL> (300)
http://selleckchem.com/products/nicotinamide-n-oxide.html

$$$$
S4771 ¦Â-thujaplicin.cdx
csChFnd80/07312315032D

 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> (301)
2063

>  <Formula> (301)
C10H12O2

>  <MolWeight> (301)
164.20108

>  <Cat> (301)
S4771

>  <Name> (301)
¦Â-thujaplicin

>  <Synonyms> (301)
Hinokitiol, 4-Isopropyltropolone

>  <Target> (301)
DNA Methyltransferase

>  <Form> (301)
free base

>  <CAS> (301)
499-44-5

>  <URL> (301)
http://selleckchem.com/products/beta-thujaplicin.html

$$$$
S4763 4-Hydroxychalcone.cdx
csChFnd80/07312315032D

 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> (302)
2076

>  <Formula> (302)
C15H12O2

>  <MolWeight> (302)
224.25458

>  <Cat> (302)
S4763

>  <Name> (302)
4-Hydroxychalcone

>  <Synonyms> (302)
P-Cinnamoylphenol

>  <Target> (302)
NF-¦ÊB

>  <Form> (302)
free base

>  <CAS> (302)
20426-12-4

>  <URL> (302)
http://selleckchem.com/products/4-hydroxychalcone.html

$$$$
S3951 Tannic acid.cdx
csChFnd80/07312315032D

122132  0  0  0  0  0  0  0  0999 V2000
   12.5946   10.9248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9904   10.9292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8929   12.1313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8984    9.7101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6846   12.1404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6942    9.7190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5871   13.3426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4929   12.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4984    9.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9828   13.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0847   12.1448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0942    9.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8832   14.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7891   13.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8022    8.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7946   10.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7808   13.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7980    8.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903   10.9380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5793   15.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3891   13.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4853   14.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3972    8.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5076    7.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1809   13.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0770   14.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0993    7.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2028    8.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9792   15.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6887   14.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957   12.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6986    7.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8098    6.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8865   12.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8780   14.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8110    6.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9042    7.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6754   16.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6830   14.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2966   14.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3026   12.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    6.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2974    7.2633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5137    4.8504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2890   12.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2811   14.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (303)
2084

>  <Formula> (303)
C76H52O46

>  <MolWeight> (303)
1701.19848

>  <Cat> (303)
S3951

>  <Name> (303)
Tannic acid

>  <Synonyms> (303)
Gallotannic acid

>  <Target> (303)
CXCR

>  <Form> (303)
free base

>  <CAS> (303)
1401-55-4

>  <URL> (303)
http://selleckchem.com/products/tannic-acid.html

$$$$
S3996 Thioctic acid.cdx
csChFnd80/07312315032D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.2085    1.6794    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9567    2.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4206    2.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6374    1.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8472    2.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0605    1.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2721    2.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4839    1.6745    0.0000 O   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
  3  6  1  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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M  END
>  <Mol_ID> (304)
2106

>  <Formula> (304)
C8H14O2S2

>  <MolWeight> (304)
206.32556

>  <Cat> (304)
S3996

>  <Name> (304)
Thioctic acid

>  <Synonyms> (304)
DL-¦Á-Lipoic Acid

>  <Target> (304)
Others

>  <Form> (304)
free base

>  <CAS> (304)
1077-28-7

>  <URL> (304)
http://selleckchem.com/products/thioctic-acid.html

$$$$
S3998 Lipoic acid.cdx
csChFnd80/07312315032D

 12 12  0  0  0  0  0  0  0  0999 V2000
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    0.9369    1.5306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0694    3.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    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
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  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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M  END
>  <Mol_ID> (305)
2108

>  <Formula> (305)
C8H14O2S2

>  <MolWeight> (305)
206.32556

>  <Cat> (305)
S3998

>  <Name> (305)
(+)-¦Á-Lipoic acid

>  <Synonyms> (305)
(R)-(+)-¦Á-Lipoic acid, ¦Á-Lipoic acid, Alpha-Lipoic acid

>  <Target> (305)
LTR,NF-¦ÊB

>  <Form> (305)
free base

>  <CAS> (305)
1200-22-2

>  <URL> (305)
http://selleckchem.com/products/alpha-lipoic-acid.html

$$$$
S4990 TBHQ.cdx
csChFnd80/07312315032D

 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
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    1.1982    3.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  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
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 10 12  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (306)
2129

>  <Formula> (306)
C10H14O2

>  <MolWeight> (306)
166.21696

>  <Cat> (306)
S4990

>  <Name> (306)
TBHQ

>  <Synonyms> (306)
Tert-butylhydroquinone

>  <Target> (306)
Nrf2

>  <Form> (306)
free base

>  <CAS> (306)
1948-33-0

>  <URL> (306)
http://selleckchem.com/products/tbhq.html

$$$$
S4953 Usnic acid.cdx
csChFnd80/07312315032D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0222    2.1098    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6216    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (307)
2160

>  <Formula> (307)
C18H16O7

>  <MolWeight> (307)
344.31544

>  <Cat> (307)
S4953

>  <Name> (307)
Usnic acid

>  <Synonyms> (307)
Usniacin

>  <Target> (307)
Akt,ERK

>  <Form> (307)
free base

>  <CAS> (307)
125-46-2

>  <URL> (307)
http://selleckchem.com/products/usnic-acid.html

$$$$
S4884 Trans-Zeatin.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (308)
2178

>  <Formula> (308)
C10H13N5O

>  <MolWeight> (308)
219.24312

>  <Cat> (308)
S4884

>  <Name> (308)
Trans-Zeatin

>  <Synonyms> (308)
(E)-Zeatin

>  <Target> (308)
ERK,JNK,MMP,p38 MAPK

>  <CAS> (308)
1637-39-4

>  <URL> (308)
http://selleckchem.com/products/trans-zeatin.html

$$$$
S4937 4'-Hydroxychalcone.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (309)
2209

>  <Formula> (309)
C15H12O2

>  <MolWeight> (309)
224.25458

>  <Cat> (309)
S4937

>  <Name> (309)
4'-Hydroxychalcone

>  <Synonyms> (309)
P-Cinnamoylphenol

>  <Target> (309)
NF-¦ÊB

>  <Form> (309)
free base

>  <CAS> (309)
2657-25-2

>  <URL> (309)
http://selleckchem.com/products/hydroxychalcone.html

$$$$
Sodium valproate.cdx
csChFnd80/07312315032D

 11 10  0  0  0  0  0  0  0  0999 V2000
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  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (310)
2214

>  <Formula> (310)
C8H15NaO2

>  <MolWeight> (310)
166.19327

>  <Cat> (310)
S1168

>  <Name> (310)
Valproic Acid (NSC 93819) sodium salt

>  <Synonyms> (310)
Sodium valproate,NSC 93819,2-Propylpentanoic Acid

>  <Target> (310)
Autophagy,GABA Receptor,HDAC,Mitophagy,Notch,PGC-1¦Á

>  <Form> (310)
Sodium salt

>  <CAS> (310)
1069-66-5

>  <URL> (310)
http://selleckchem.com/products/Sodium-valproate.html

$$$$
S3785 Notoginsenoside R1.cdx
csChFnd80/07312315032D

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 39 47  2  0  0  0  0
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 41 50  1  6  0  0  0
 43 51  1  0  0  0  0
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 44 53  1  1  0  0  0
 45 54  1  1  0  0  0
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 47 56  1  0  0  0  0
 48 57  1  0  0  0  0
 49 58  1  0  0  0  0
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 53 60  1  0  0  0  0
 57 61  1  0  0  0  0
 57 62  1  1  0  0  0
 58 61  1  0  0  0  0
 61 63  1  6  0  0  0
 19 67  1  6  0  0  0
 48 68  1  6  0  0  0
M  END
>  <Mol_ID> (311)
2217

>  <Formula> (311)
C47H80O18

>  <MolWeight> (311)
933.1273

>  <Cat> (311)
S3785

>  <Name> (311)
Notoginsenoside R1

>  <Synonyms> (311)
Sanchinoside R1, NG-R1, NGR1

>  <Target> (311)
Akt,ERK,PAI-1,PI3K

>  <Form> (311)
free base

>  <CAS> (311)
80418-24-2

>  <URL> (311)
http://selleckchem.com/products/notoginsenoside-r1.html

$$$$
S3952 3,4-Dihydroxybenzaldehyde.cdx
csChFnd80/07312315032D

 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
    4.8530    4.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    3.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    5.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4177    0.0000 O   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> (312)
2218

>  <Formula> (312)
C7H6O3

>  <MolWeight> (312)
138.12074

>  <Cat> (312)
S3952

>  <Name> (312)
3,4-Dihydroxybenzaldehyde

>  <Synonyms> (312)
protocatechuic aldehyde

>  <Target> (312)
Others

>  <Form> (312)
free base

>  <CAS> (312)
139-85-5

>  <URL> (312)
http://selleckchem.com/products/3-4-dihydroxybenzaldehyde.html

$$$$
S3969 Veratric acid.cdx
csChFnd80/07312315032D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4262    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    4.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    2.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    0.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    4.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0008    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
    4.8469    2.7991    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
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (313)
2220

>  <Formula> (313)
C9H10O4

>  <MolWeight> (313)
182.1733

>  <Cat> (313)
S3969

>  <Name> (313)
Veratric acid

>  <Synonyms> (313)
3,4-Dimethoxybenzoic acid

>  <Target> (313)
COX,Immunology & Inflammation related,Interleukins,PGES

>  <Form> (313)
free base

>  <CAS> (313)
93-07-2

>  <URL> (313)
http://selleckchem.com/products/veratric-acid.html

$$$$
Isotretinoin.cdx
csChFnd80/07312315032D

 22 22  0  0  0  0  0  0  0  0999 V2000
   12.1461    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1457    2.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9294    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7080    2.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9376    0.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    2.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2845    2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    2.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312    2.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    2.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3624    0.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9291    4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    4.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    0.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133    3.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163    3.8751    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
  5  1  2  0  0  0  0
  4  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
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
  3 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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 11  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (314)
2227

>  <Formula> (314)
C20H28O2

>  <MolWeight> (314)
300.43512

>  <Cat> (314)
S1379

>  <Name> (314)
Isotretinoin

>  <Synonyms> (314)
13-cis retinoic acid

>  <Target> (314)
Hydroxylase

>  <Form> (314)
free base

>  <CAS> (314)
4759-48-2

>  <URL> (314)
http://selleckchem.com/products/Isotretinoin.html

$$$$
S3810 Scutellarin.cdx
csChFnd80/07312315032D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.5054    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5054    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    2.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    6.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    6.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    4.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    2.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    2.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3538    2.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    2.7969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5771    2.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    4.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4720    2.0961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5771    0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    4.8930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2423    2.7969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4401    0.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423    4.2112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4211    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    2.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124    7.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423    7.0273    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 13  1  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 18 15  1  1  0  0  0
 16 19  1  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 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  6  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (315)
2235

>  <Formula> (315)
C21H18O12

>  <MolWeight> (315)
462.36042

>  <Cat> (315)
S3810

>  <Name> (315)
Scutellarin

>  <Synonyms> (315)
Breviscapine, Breviscapin, Scutellarein-7-glucuronide

>  <Target> (315)
Akt,NF-¦ÊB,STAT

>  <Form> (315)
free base

>  <CAS> (315)
27740-01-8

>  <URL> (315)
http://selleckchem.com/products/scutellarin.html

$$$$
S7448.cdx
csChFnd80/07312315032D

 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
    1.1298    4.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    2.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146    2.9551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146    0.9753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.5652    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2669    2.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3146    0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3191    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7095    3.9930    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
  1  4  1  1  0  0  0
  4  5  2  0  0  0  0
  1  6  1  6  0  0  0
  6  7  2  0  0  0  0
  1  8  1  6  0  0  0
  1  9  1  1  0  0  0
  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
A   14
;
M  END
>  <Mol_ID> (316)
2237

>  <Formula> (316)
C5H6ClNO5RRu

>  <MolWeight> (316)
296.62784

>  <Cat> (316)
S7448

>  <Name> (316)
CORM-3

>  <Synonyms> (316)
N/A

>  <Target> (316)
Immunology & Inflammation related

>  <Form> (316)
free base

>  <CAS> (316)
475473-26-8

>  <URL> (316)
http://selleckchem.com/products/corm-3.html

$$$$
untitled.cdx
csChFnd80/07312315032D

 27 26  0  0  0  0  0  0  0  0999 V2000
   23.5990    4.5249    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   21.4990    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.3865    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2990    5.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   17.9990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (317)
2243

>  <Formula> (317)
C21H46NO4P

>  <MolWeight> (317)
407.568001

>  <Cat> (317)
S3056

>  <Name> (317)
Miltefosine

>  <Synonyms> (317)
Hexadecylphosphocholine

>  <Target> (317)
Akt

>  <Form> (317)
free base

>  <CAS> (317)
58066-85-6

>  <URL> (317)
http://selleckchem.com/products/miltefosine-hexadecylphosphocholine.html

$$$$
NU7026.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (318)
2248

>  <Formula> (318)
C17H15NO3

>  <MolWeight> (318)
281.3059

>  <Cat> (318)
S2893

>  <Name> (318)
NU7026

>  <Synonyms> (318)
LY293646

>  <Target> (318)
Apoptosis related,DNA-PK,PI3K

>  <Form> (318)
Free Base

>  <CAS> (318)
154447-35-5

>  <URL> (318)
http://selleckchem.com/products/nu7026.html

$$$$
Vinpocetine.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (319)
2257

>  <Formula> (319)
C22H26N2O2

>  <MolWeight> (319)
350.45404

>  <Cat> (319)
S2110

>  <Name> (319)
Vinpocetine

>  <Synonyms> (319)
RGH-4405,Ethyl apovincaminate,AY 27255

>  <Target> (319)
Sodium Channel

>  <Form> (319)
free base

>  <CAS> (319)
42971-09-5

>  <URL> (319)
http://selleckchem.com/products/vinpocetine-cavinton.html

$$$$
GSK2636771.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (320)
2267

>  <Formula> (320)
C22H22F3N3O3

>  <MolWeight> (320)
433.4235896

>  <Cat> (320)
S8002

>  <Name> (320)
GSK2636771

>  <Synonyms> (320)
N/A

>  <Target> (320)
PI3K

>  <Form> (320)
free base

>  <CAS> (320)
1372540-25-4

>  <URL> (320)
http://selleckchem.com/products/gsk2636771.html

$$$$
Tenovin-1.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (321)
2270

>  <Formula> (321)
C20H23N3O2S

>  <MolWeight> (321)
369.48052

>  <Cat> (321)
S8000

>  <Name> (321)
Tenovin-1

>  <Synonyms> (321)
N/A

>  <Target> (321)
Dehydrogenase,p53,Sirtuin

>  <Form> (321)
free base

>  <CAS> (321)
380315-80-0

>  <URL> (321)
http://selleckchem.com/products/tenovin-1.html

$$$$
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csChFnd80/07312315032D

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Capivasertib (AZD5363)

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Akt

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free base

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1143532-39-1

>  <URL> (322)
http://selleckchem.com/products/azd5363.html

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Apoptosis related,c-Kit,FGFR,PDGFR

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free base

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146535-11-7

>  <URL> (323)
http://selleckchem.com/products/tyrphostin-ag-1296-ag-1296.html

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2282

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Plerixafor (AMD3100)

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CXCR,HIV

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110078-46-1

>  <URL> (324)
http://selleckchem.com/products/plerixafor.html

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1201438-56-3

>  <URL> (325)
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M  END
>  <Mol_ID> (326)
2294

>  <Formula> (326)
C26H21N3O3

>  <MolWeight> (326)
423.46324

>  <Cat> (326)
S7086

>  <Name> (326)
IWR-1-endo

>  <Synonyms> (326)
endo-IWR 1, IWR-1

>  <Target> (326)
Wnt/beta-catenin

>  <Form> (326)
free base

>  <CAS> (326)
1127442-82-3

>  <URL> (326)
http://selleckchem.com/products/iwr-1-endo.html

$$$$
STATTIC.cdx
csChFnd80/07312315032D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (327)
2300

>  <Formula> (327)
C8H5NO4S

>  <MolWeight> (327)
211.1946

>  <Cat> (327)
S7024

>  <Name> (327)
Stattic

>  <Synonyms> (327)
N/A

>  <Target> (327)
Apoptosis related,STAT

>  <Form> (327)
free base

>  <CAS> (327)
19983-44-9

>  <URL> (327)
http://selleckchem.com/products/stattic.html

$$$$
Butein.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (328)
2306

>  <Formula> (328)
C15H12O5

>  <MolWeight> (328)
272.25278

>  <Cat> (328)
S8036

>  <Name> (328)
Butein

>  <Synonyms> (328)
N/A

>  <Target> (328)
EGFR

>  <Form> (328)
free base

>  <CAS> (328)
487-52-5

>  <URL> (328)
http://selleckchem.com/products/butein.html

$$$$
(-)-Blebbistatin.cdx
csChFnd80/07312315032D

 22 25  0  0  0  0  0  0  0  0999 V2000
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 12  7  1  0  0  0  0
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M  END
>  <Mol_ID> (329)
2314

>  <Formula> (329)
C18H16N2O2

>  <MolWeight> (329)
292.33184

>  <Cat> (329)
S7099

>  <Name> (329)
(-)-Blebbistatin

>  <Synonyms> (329)
(S)-(-)-Blebbistatin

>  <Target> (329)
ATPase

>  <Form> (329)
free base

>  <CAS> (329)
856925-71-8

>  <URL> (329)
http://selleckchem.com/products/blebbistatin.html

$$$$
GDC-0349.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (330)
2315

>  <Formula> (330)
C24H32N6O3

>  <MolWeight> (330)
452.54928

>  <Cat> (330)
S8040

>  <Name> (330)
GDC-0349

>  <Synonyms> (330)
RG-7603

>  <Target> (330)
mTOR

>  <Form> (330)
free base

>  <CAS> (330)
1207360-89-1

>  <URL> (330)
http://selleckchem.com/products/gdc-0349.html

$$$$
Embelin.cdx
csChFnd80/07312315032D

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    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
    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  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
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 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
M  END
>  <Mol_ID> (331)
2317

>  <Formula> (331)
C17H26O4

>  <MolWeight> (331)
294.38594

>  <Cat> (331)
S7025

>  <Name> (331)
Embelin

>  <Synonyms> (331)
Embelic Acid, NSC 91874

>  <Target> (331)
Antineoplastic and Immunosuppressive Antibiotics,IAP

>  <Form> (331)
free base

>  <CAS> (331)
550-24-3

>  <URL> (331)
http://selleckchem.com/products/embelin.html

$$$$
untitled.cdx
csChFnd80/07312315032D

 31 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497   11.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150   14.2465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3533   15.3792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6097    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6622    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    3.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    2.1047    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
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    7.2801    3.5096    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
  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
  8 12  1  0  0  0  0
 11 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 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  2  0  0  0  0
 12 22  1  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
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (332)
2321

>  <Formula> (332)
C21H16N6O2S2

>  <MolWeight> (332)
448.52074

>  <Cat> (332)
S1118

>  <Name> (332)
XL147 analogue

>  <Synonyms> (332)
SAR245408

>  <Target> (332)
Apoptosis related,PI3K

>  <Form> (332)
Free Base

>  <CAS> (332)
956958-53-5

>  <URL> (332)
http://selleckchem.com/products/XL147.html

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/07312315032D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    5.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    7.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    8.2003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6701    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    4.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    4.3181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1915    2.9912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5561    2.7012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2579    1.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9084    2.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9185    4.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1938    1.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2708    0.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6231    0.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6130    1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2507    2.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8984    3.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2843    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2372    3.9529    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.8748    5.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5895    3.5906    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9888    1.1030    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  2  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 16  1  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (333)
2325

>  <Formula> (333)
C16H15BrClN5O4S

>  <MolWeight> (333)
488.7434

>  <Cat> (333)
S1205

>  <Name> (333)
PIK-75 HCl

>  <Synonyms> (333)
N/A

>  <Target> (333)
DNA-PK,PI3K

>  <Form> (333)
Hydrochloride

>  <CAS> (333)
372196-77-5

>  <URL> (333)
http://selleckchem.com/products/PIK-75-Hydrochloride.html

$$$$
S1037.cdx
csChFnd80/07312315032D

 31 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (334)
2330

>  <Formula> (334)
C25H52NO4P

>  <MolWeight> (334)
461.658441

>  <Cat> (334)
S1037

>  <Name> (334)
Perifosine (KRX-0401)

>  <Synonyms> (334)
NSC639966, D21266

>  <Target> (334)
Akt

>  <Form> (334)
free base

>  <CAS> (334)
157716-52-4

>  <URL> (334)
http://selleckchem.com/products/Perifosine.html

$$$$
Ellagic acid.cdx
csChFnd80/07312315032D

 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
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    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
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    7.6903    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
  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  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  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> (335)
2337

>  <Formula> (335)
C14H6O8

>  <MolWeight> (335)
302.19264

>  <Cat> (335)
S1327

>  <Name> (335)
Ellagic acid

>  <Synonyms> (335)
Elagostasine, Gallogen

>  <Target> (335)
Topoisomerase

>  <Form> (335)
free base

>  <CAS> (335)
476-66-4

>  <URL> (335)
http://selleckchem.com/products/Ellagic-acid.html

$$$$
Ketoconazole.cdx
csChFnd80/07312315032D

 36 40  0  0  0  0  0  0  0  0999 V2000
    5.3005   11.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382    9.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9281    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  0  0  0  0
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 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 20 23  1  1  0  0  0
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 29 30  2  0  0  0  0
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M  END
>  <Mol_ID> (336)
2341

>  <Formula> (336)
C26H28Cl2N4O4

>  <MolWeight> (336)
531.43092

>  <Cat> (336)
S1353

>  <Name> (336)
Ketoconazole (R 41400)

>  <Synonyms> (336)
R 41400

>  <Target> (336)
Androgen Receptor,Fungal,P450 (e.g. CYP17)

>  <Form> (336)
free base

>  <CAS> (336)
65277-42-1

>  <URL> (336)
http://selleckchem.com/products/Ketoconazole.html

$$$$
bms-707035.cdx
csChFnd80/07312315032D

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    4.6406    1.5624    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
  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  5  1  0  0  0  0
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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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  1 17  1  0  0  0  0
 17 18  2  0  0  0  0
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M  END
>  <Mol_ID> (337)
2342

>  <Formula> (337)
C18H11N3O2S

>  <MolWeight> (337)
333.36384

>  <Cat> (337)
S1360

>  <Name> (337)
GSK1059615

>  <Synonyms> (337)
N/A

>  <Target> (337)
mTOR,PI3K

>  <Form> (337)
Free Base

>  <CAS> (337)
958852-01-2

>  <URL> (337)
http://selleckchem.com/products/GSK1059615.html

$$$$
S3003 Dinoprostone.cdx
csChFnd80/07312315032D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.2233    4.3749    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
  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  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
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 21 24  2  0  0  0  0
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M  END
>  <Mol_ID> (338)
2346

>  <Formula> (338)
C20H32O5

>  <MolWeight> (338)
352.46508

>  <Cat> (338)
S3003

>  <Name> (338)
Prostaglandin E2 (PGE2)

>  <Synonyms> (338)
Dinoprostone,Prepidil

>  <Target> (338)
PGES,Prostaglandin Receptor

>  <Form> (338)
free base

>  <CAS> (338)
363-24-6

>  <URL> (338)
http://selleckchem.com/products/prostaglandin-e2-cervidil.html

$$$$

csChFnd80/07312315032D

 36 38  0  0  0  0  0  0  0  0999 V2000
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    4.6181    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4410    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8334    4.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115   12.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789   13.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326   11.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253   14.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9454   11.2413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0449   15.2920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 11 24  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
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 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
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 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (339)
2350

>  <Formula> (339)
C25H33FN6O3S

>  <MolWeight> (339)
516.6313232

>  <Cat> (339)
S1494

>  <Name> (339)
Ralimetinib (LY2228820) dimesylate

>  <Synonyms> (339)
N/A

>  <Target> (339)
p38 MAPK

>  <Form> (339)
dimesylate

>  <CAS> (339)
862507-23-1

>  <URL> (339)
http://selleckchem.com/products/LY2228820.html

$$$$
Sodium butyrate.cdx
csChFnd80/07312315032D

  7  5  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
M  END
>  <Mol_ID> (340)
2370

>  <Formula> (340)
C4H7NaO2

>  <MolWeight> (340)
110.08695

>  <Cat> (340)
S1999

>  <Name> (340)
Sodium butyrate

>  <Synonyms> (340)
NaB, Butanoic acid sodium salt

>  <Target> (340)
Apoptosis related,Autophagy,HDAC

>  <Form> (340)
Sodium Salt

>  <CAS> (340)
156-54-7

>  <URL> (340)
http://selleckchem.com/products/Sodium-butyrate.html

$$$$
Itraconazole.cdx
csChFnd80/07312315032D

 49 55  0  0  0  0  0  0  0  0999 V2000
   13.1467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0467    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1467    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8467    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2419    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6516    2.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9419    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0419    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9419    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4370    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1370    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5370    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2370    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5370    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1370    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6321    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4550    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7865    2.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7865    3.6075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4550    4.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0239    0.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9152    1.3875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   28.1897    1.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7694    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3184    1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9540    4.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5589    4.1158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7360    5.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4045    4.8158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4045    3.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7360    2.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    6.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    4.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    5.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    3.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    3.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    2.1146    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3676    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0287    7.1546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4114    6.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0470    8.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    9.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096    8.5373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
  8 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  1  0  0  0  0
 33 36  1  1  0  0  0
 33 37  1  6  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 42 43  1  0  0  0  0
 40 44  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 45  1  0  0  0  0
M  END
>  <Mol_ID> (341)
2382

>  <Formula> (341)
C35H38Cl2N8O4

>  <MolWeight> (341)
705.63342

>  <Cat> (341)
S2476

>  <Name> (341)
Itraconazole?(R 51211)

>  <Synonyms> (341)
R 51211

>  <Target> (341)
Autophagy,Fungal,Hedgehog/Smoothened,P450 (e.g. CYP17)

>  <Form> (341)
free base

>  <CAS> (341)
84625-61-6

>  <URL> (341)
http://selleckchem.com/products/Itraconazole(Sporanox).html

$$$$
Nxy-059.cdx
csChFnd80/07312315032D

 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
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4538    6.2927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6869    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.1720    3.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7769    0.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5434    3.9093    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.1435    3.9093    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
 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
 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> (342)
2388

>  <Formula> (342)
C11H13NNa2O7S2

>  <MolWeight> (342)
381.33296

>  <Cat> (342)
S6002

>  <Name> (342)
Disufenton sodium

>  <Synonyms> (342)
NXY-059, Cerovive

>  <Target> (342)
Others

>  <Form> (342)
Disodium salt

>  <CAS> (342)
168021-79-2

>  <URL> (342)
http://selleckchem.com/products/NXY-059.html

$$$$
PK-1587.cdx
csChFnd80/07312315032D

 45 50  0  0  0  0  0  0  0  0999 V2000
    3.6331    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7854    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
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1075    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7902    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7902    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2066    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9984    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
  6  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  8  1  0  0  0  0
  7 14  1  0  0  0  0
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 18  7  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 28  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 42 36  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END
>  <Mol_ID> (343)
2395

>  <Formula> (343)
C32H41N9O4

>  <MolWeight> (343)
615.72584

>  <Cat> (343)
S2628

>  <Name> (343)
Gedatolisib (PKI-587)

>  <Synonyms> (343)
PF-05212384

>  <Target> (343)
mTOR,PI3K

>  <Form> (343)
Free Base

>  <CAS> (343)
1197160-78-3

>  <URL> (343)
http://selleckchem.com/products/pki587.html

$$$$
3.cdx
csChFnd80/07312315032D

 37 41  0  0  0  0  0  0  0  0999 V2000
    3.5495    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495    3.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6495    3.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6495    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7447    4.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4447    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8447    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5447    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8447    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (344)
2396

>  <Formula> (344)
C26H24F4N6O

>  <MolWeight> (344)
512.5019728

>  <Cat> (344)
S2157

>  <Name> (344)
Taladegib (LY2940680)

>  <Synonyms> (344)
N/A

>  <Target> (344)
Hedgehog/Smoothened

>  <Form> (344)
free base

>  <CAS> (344)
1258861-20-9

>  <URL> (344)
http://selleckchem.com/products/ly2940680.html

$$$$
NU-7441(KU-57788).cdx
csChFnd80/07312315032D

 30 35  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> (345)
2399

>  <Formula> (345)
C25H19NO3S

>  <MolWeight> (345)
413.48826

>  <Cat> (345)
S2638

>  <Name> (345)
NU7441 (KU-57788)

>  <Synonyms> (345)
N/A

>  <Target> (345)
CRISPR/Cas9,DNA-PK,mTOR,PI3K

>  <Form> (345)
free base

>  <CAS> (345)
503468-95-9

>  <URL> (345)
http://selleckchem.com/products/nu7441.html

$$$$
Trazodone hydrochloride.cdx
csChFnd80/07312315032D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  8  1  0  0  0  0
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M  END
>  <Mol_ID> (346)
2406

>  <Formula> (346)
C19H23Cl2N5O

>  <MolWeight> (346)
408.32482

>  <Cat> (346)
S2582

>  <Name> (346)
Trazodone HCl

>  <Synonyms> (346)
AF-1161, KB-831

>  <Target> (346)
5-HT Receptor

>  <Form> (346)
Hydrochloride

>  <CAS> (346)
25332-39-2

>  <URL> (346)
http://selleckchem.com/products/trazodone-hydrochloride-desyrel.html

$$$$
Disodium Cromoglycate.cdx
csChFnd80/07312315032D

 36 37  0  0  0  0  0  0  0  0999 V2000
    3.6289   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1117    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    0.0000    0.0000 O   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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 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (347)
2407

>  <Formula> (347)
C23H14Na2O11

>  <MolWeight> (347)
512.3302

>  <Cat> (347)
S1911

>  <Name> (347)
Disodium Cromoglycate

>  <Synonyms> (347)
Gynazole ,FPL 670 (Cromolyn) Disodium,Cromolyn sodium

>  <Target> (347)
Calcium Channel

>  <Form> (347)
Disodium Salt

>  <CAS> (347)
15826-37-6

>  <URL> (347)
http://selleckchem.com/products/disodium-Cromoglycate.html

$$$$
Wnt-C59 (C59).cdx
csChFnd80/07312315032D

 29 32  0  0  0  0  0  0  0  0999 V2000
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   18.1571    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  2  0  0  0  0
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 13  7  1  0  0  0  0
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M  END
>  <Mol_ID> (348)
2420

>  <Formula> (348)
C25H21N3O

>  <MolWeight> (348)
379.45374

>  <Cat> (348)
S7037

>  <Name> (348)
Wnt-C59 (C59)

>  <Synonyms> (348)
N/A

>  <Target> (348)
PORCN

>  <Form> (348)
free base

>  <CAS> (348)
1243243-89-1

>  <URL> (348)
http://selleckchem.com/products/wnt-c59-c59.html

$$$$
Nefopam HCl.cdx
csChFnd80/07312315032D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (349)
2423

>  <Formula> (349)
C17H20ClNO

>  <MolWeight> (349)
289.7998

>  <Cat> (349)
S4180

>  <Name> (349)
Nefopam HCl

>  <Synonyms> (349)
Fenazoxine hydrochloride

>  <Target> (349)
Sodium Channel

>  <Form> (349)
Hydrochloride

>  <CAS> (349)
23327-57-3

>  <URL> (349)
http://selleckchem.com/products/nefopam-hcl.html

$$$$
AZD8186.cdx
csChFnd80/07312315032D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.0523    7.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  2  1  0  0  0  0
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M  END
>  <Mol_ID> (350)
2454

>  <Formula> (350)
C24H25F2N3O4

>  <MolWeight> (350)
457.4698064

>  <Cat> (350)
S7694

>  <Name> (350)
AZD8186

>  <Synonyms> (350)
N/A

>  <Target> (350)
PI3K

>  <Form> (350)
free base

>  <CAS> (350)
1627494-13-6

>  <URL> (350)
http://selleckchem.com/products/azd8186.html

$$$$
Dibutyryl-cAMP.cdx
csChFnd80/07312315032D

 33 36  0  0  0  0  0  0  0  0999 V2000
   12.3931    8.4614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1804    9.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  7  1  1  0  0  0
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M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (351)
2455

>  <Formula> (351)
C18H23N5NaO8P

>  <MolWeight> (351)
491.367451

>  <Cat> (351)
S7858

>  <Name> (351)
Dibutyryl-cAMP (Bucladesine)

>  <Synonyms> (351)
dbcAMP

>  <Target> (351)
PDE,PKA

>  <Form> (351)
sodium salt

>  <CAS> (351)
16980-89-5

>  <URL> (351)
http://selleckchem.com/products/dibutyryl-camp-bucladesine.html

$$$$
8-Bromo-cAMP.cdx
csChFnd80/07312315032D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (352)
2458

>  <Formula> (352)
C10H10BrN5NaO6P

>  <MolWeight> (352)
430.083831

>  <Cat> (352)
S7857

>  <Name> (352)
8-Bromo-cAMP

>  <Synonyms> (352)
8-Br-Camp,8-Bromo-cAMP Sodium

>  <Target> (352)
PKA

>  <Form> (352)
sodium salt

>  <CAS> (352)
76939-46-3

>  <URL> (352)
http://selleckchem.com/products/8-bromo-camp.html

$$$$
Smoothened agonist (SAG) HCl.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (353)
2461

>  <Formula> (353)
C28H29Cl2N3OS

>  <MolWeight> (353)
526.52036

>  <Cat> (353)
S7779

>  <Name> (353)
Smoothened Agonist (SAG) HCl

>  <Synonyms> (353)
N/A

>  <Target> (353)
Hedgehog/Smoothened

>  <Form> (353)
Hydrochloride

>  <CAS> (353)
2095432-58-7

>  <URL> (353)
http://selleckchem.com/products/smoothened-agonist-sag-hcl.html

$$$$
Oltipraz.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (354)
2466

>  <Formula> (354)
C8H6N2S3

>  <MolWeight> (354)
226.34164

>  <Cat> (354)
S7864

>  <Name> (354)
Oltipraz

>  <Synonyms> (354)
N/A

>  <Target> (354)
Nrf2

>  <Form> (354)
free base

>  <CAS> (354)
64224-21-1

>  <URL> (354)
http://selleckchem.com/products/oltipraz.html

$$$$
FLLL32.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (355)
2467

>  <Formula> (355)
C28H32O6

>  <MolWeight> (355)
464.55008

>  <Cat> (355)
S7259

>  <Name> (355)
FLLL32

>  <Synonyms> (355)
N/A

>  <Target> (355)
IFN,Interleukins,JAK

>  <Form> (355)
free base

>  <CAS> (355)
1226895-15-3

>  <URL> (355)
http://selleckchem.com/products/flll32.html

$$$$
TUDC (tauroursodeoxycholate).cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (356)
2470

>  <Formula> (356)
C26H44NNaO6S

>  <MolWeight> (356)
521.68543

>  <Cat> (356)
S7896

>  <Name> (356)
Sodium Tauroursodeoxycholate (TUDC)

>  <Synonyms> (356)
N/A

>  <Target> (356)
Anti-infection

>  <Form> (356)
sodium salt

>  <CAS> (356)
35807-85-3

>  <URL> (356)
http://selleckchem.com/products/sodium-tauroursodeoxycholate-tudc.html

$$$$
GDC-0032 (RG-7604).cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (357)
2471

>  <Formula> (357)
C24H28N8O2

>  <MolWeight> (357)
460.53152

>  <Cat> (357)
S7103

>  <Name> (357)
Taselisib (GDC 0032)

>  <Synonyms> (357)
RG7604

>  <Target> (357)
PI3K

>  <Form> (357)
free base

>  <CAS> (357)
1282512-48-4

>  <URL> (357)
http://selleckchem.com/products/gdc-0032.html

$$$$
Isoxazole 9 (ISX-9).cdx
csChFnd80/07312315032D

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   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
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M  END
>  <Mol_ID> (358)
2474

>  <Formula> (358)
C11H10N2O2S

>  <MolWeight> (358)
234.2743

>  <Cat> (358)
S7914

>  <Name> (358)
Isoxazole 9 (ISX-9)

>  <Synonyms> (358)
N/A

>  <Target> (358)
TGF-beta/Smad,Wnt/beta-catenin

>  <Form> (358)
free base

>  <CAS> (358)
832115-62-5

>  <URL> (358)
http://selleckchem.com/products/isoxazole-9-isx-9.html

$$$$
PF-03084014.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (359)
2479

>  <Formula> (359)
C27H41F2N5O

>  <MolWeight> (359)
489.6441464

>  <Cat> (359)
S8018

>  <Name> (359)
Nirogacestat (PF-03084014)

>  <Synonyms> (359)
PF-3084014

>  <Target> (359)
Apoptosis related,Secretase

>  <Form> (359)
free base

>  <CAS> (359)
1290543-63-3

>  <URL> (359)
http://selleckchem.com/products/pf-03084014-pf-3084014.html

$$$$

csChFnd80/07312315032D

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M  END
>  <Mol_ID> (360)
2489

>  <Formula> (360)
C17H16N2O3

>  <MolWeight> (360)
296.32054

>  <Cat> (360)
S7667

>  <Name> (360)
SU5402

>  <Synonyms> (360)
N/A

>  <Target> (360)
FGFR,PDGFR,VEGFR

>  <Form> (360)
free base

>  <CAS> (360)
215543-92-3

>  <URL> (360)
http://selleckchem.com/products/su5402.html

$$$$
P7C3.cdx
csChFnd80/07312315032D

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>  <Formula> (361)
C21H18Br2N2O

>  <MolWeight> (361)
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>  <Cat> (361)
S7968

>  <Name> (361)
P7C3

>  <Synonyms> (361)
N/A

>  <Target> (361)
NAMPT

>  <Form> (361)
free base

>  <CAS> (361)
301353-96-8

>  <URL> (361)
http://selleckchem.com/products/p7c3.html

$$$$
ONC201.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (362)
2493

>  <Formula> (362)
C24H26N4O

>  <MolWeight> (362)
386.48944

>  <Cat> (362)
S7963

>  <Name> (362)
TIC10 (ONC201)

>  <Synonyms> (362)
ONC201

>  <Target> (362)
Akt,Apoptosis related,ERK,TNF-alpha

>  <Form> (362)
free base

>  <CAS> (362)
1616632-77-9

>  <URL> (362)
http://selleckchem.com/products/tic-10.html

$$$$
Akti-1.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (363)
2494

>  <Formula> (363)
C34H29N7O

>  <MolWeight> (363)
551.64036

>  <Cat> (363)
S7776

>  <Name> (363)
Akti-1/2

>  <Synonyms> (363)
Akt Inhibitor VIII

>  <Target> (363)
Akt,Apoptosis related

>  <Form> (363)
free base

>  <CAS> (363)
612847-09-3

>  <URL> (363)
http://selleckchem.com/products/akti-1-2.html

$$$$
BIO-acetoxime (GSK-3 Inhibitor X).cdx
csChFnd80/07312315032D

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>  <Mol_ID> (364)
2495

>  <Formula> (364)
C18H12BrN3O3

>  <MolWeight> (364)
398.21018

>  <Cat> (364)
S7915

>  <Name> (364)
BIO-acetoxime

>  <Synonyms> (364)
GSK-3 Inhibitor X

>  <Target> (364)
GSK-3

>  <Form> (364)
free base

>  <CAS> (364)
667463-85-6

>  <URL> (364)
http://selleckchem.com/products/bio-acetoxime.html

$$$$
AMG319.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (365)
2498

>  <Formula> (365)
C21H16FN7

>  <MolWeight> (365)
385.3970432

>  <Cat> (365)
S7813

>  <Name> (365)
AMG319

>  <Synonyms> (365)
N/A

>  <Target> (365)
PI3K

>  <Form> (365)
free base

>  <CAS> (365)
1608125-21-8

>  <URL> (365)
http://selleckchem.com/products/amg319.html

$$$$
AZD3264.cdx
csChFnd80/07312315032D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (366)
2500

>  <Formula> (366)
C21H23N5O4S

>  <MolWeight> (366)
441.50342

>  <Cat> (366)
S7851

>  <Name> (366)
AZD3264

>  <Synonyms> (366)
N/A

>  <Target> (366)
I¦ÊB/IKK

>  <Form> (366)
free base

>  <CAS> (366)
1609281-86-8

>  <URL> (366)
http://selleckchem.com/products/azd3264.html

$$$$
CBL0137(CBL-0137).cdx
csChFnd80/07312315032D

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 13  1  1  0  0  0  0
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M  END
>  <Mol_ID> (367)
2504

>  <Formula> (367)
C21H25ClN2O2

>  <MolWeight> (367)
372.8884

>  <Cat> (367)
S8483

>  <Name> (367)
CBL0137 HCl

>  <Synonyms> (367)
CBLC137 HCl, Curaxin 137 HCl

>  <Target> (367)
NF-¦ÊB,p53

>  <Form> (367)
HCl

>  <CAS> (367)
1197397-89-9

>  <URL> (367)
http://selleckchem.com/products/cbl0137-cbl-0137.html

$$$$
S3944 Valproic acid.cdx
csChFnd80/07312315032D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.1078    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (368)
2510

>  <Formula> (368)
C8H16O2

>  <MolWeight> (368)
144.21144

>  <Cat> (368)
S3944

>  <Name> (368)
Valproic acid (VPA)

>  <Synonyms> (368)
2-Propylvaleric Acid, Valproate

>  <Target> (368)
Autophagy,HDAC,Mitophagy,Notch,PGC-1¦Á

>  <Form> (368)
free base

>  <CAS> (368)
99-66-1

>  <URL> (368)
http://selleckchem.com/products/valproic-acid.html

$$$$
S3788 Carvacrol.cdx
csChFnd80/07312315032D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4248    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
    4.9002    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
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  8 10  1  0  0  0  0
  5  8  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (369)
2521

>  <Formula> (369)
C10H14O

>  <MolWeight> (369)
150.21756

>  <Cat> (369)
S3788

>  <Name> (369)
Carvacrol

>  <Synonyms> (369)
cymophenol

>  <Target> (369)
AChR

>  <Form> (369)
free base

>  <CAS> (369)
499-75-2

>  <URL> (369)
http://selleckchem.com/products/carvacrol.html

$$$$
S3753 L-Leucine.cdx
csChFnd80/07312315032D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6380    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2104    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1  4  1  1  0  0  0
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  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> (370)
2524

>  <Formula> (370)
C6H13NO2

>  <MolWeight> (370)
131.17292

>  <Cat> (370)
S3753

>  <Name> (370)
L-Leucine

>  <Synonyms> (370)
(S)-Leucine, Leu

>  <Target> (370)
mTOR

>  <Form> (370)
free base

>  <CAS> (370)
61-90-5

>  <URL> (370)
http://selleckchem.com/products/l-leucine.html

$$$$
S3871 Muscone.cdx
csChFnd80/07312315032D

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    1.9938    3.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (371)
2527

>  <Formula> (371)
C16H30O

>  <MolWeight> (371)
238.4088

>  <Cat> (371)
S3871

>  <Name> (371)
Muscone

>  <Synonyms> (371)
3-Methylcyclopentadecanone, Methylexaltone

>  <Target> (371)
Immunology & Inflammation related,Interleukins,NF-¦ÊB,NLRP3,TNF-alpha

>  <Form> (371)
free base

>  <CAS> (371)
541-91-3

>  <URL> (371)
http://selleckchem.com/products/muscone.html

$$$$
Minocycline hydrochloride.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (372)
2544

>  <Formula> (372)
C23H28ClN3O7

>  <MolWeight> (372)
493.93732

>  <Cat> (372)
S4226

>  <Name> (372)
Minocycline (CL 59806) HCl

>  <Synonyms> (372)
Minocin

>  <Target> (372)
Antibiotics

>  <Form> (372)
Hydrochloride

>  <CAS> (372)
13614-98-7

>  <URL> (372)
http://selleckchem.com/products/minocycline-hcl.html

$$$$
NSC319726.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (373)
2548

>  <Formula> (373)
C11H14N4S

>  <MolWeight> (373)
234.32066

>  <Cat> (373)
S7149

>  <Name> (373)
NSC 319726

>  <Synonyms> (373)
N/A

>  <Target> (373)
p53

>  <Form> (373)
free base

>  <CAS> (373)
71555-25-4

>  <URL> (373)
http://selleckchem.com/products/nsc319726.html

$$$$
SKI II (SphK-I2).cdx
csChFnd80/07312315032D

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>  <Mol_ID> (374)
2553

>  <Formula> (374)
C15H11ClN2OS

>  <MolWeight> (374)
302.77864

>  <Cat> (374)
S7176

>  <Name> (374)
SKI II

>  <Synonyms> (374)
SphK-I2

>  <Target> (374)
SPHK

>  <Form> (374)
free base

>  <CAS> (374)
312636-16-1

>  <URL> (374)
http://selleckchem.com/products/ski-ii.html

$$$$
purmorphamine.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (375)
2555

>  <Formula> (375)
C31H32N6O2

>  <MolWeight> (375)
520.62478

>  <Cat> (375)
S3042

>  <Name> (375)
Purmorphamine

>  <Synonyms> (375)
Shh Signaling Antagonist VI

>  <Target> (375)
Autophagy,Hedgehog/Smoothened

>  <Form> (375)
Free Base

>  <CAS> (375)
483367-10-8

>  <URL> (375)
http://selleckchem.com/products/purmorphamine.html

$$$$
brefeldin A.cdx
csChFnd80/07312315032D

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 13  8  2  0  0  0  0
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M  END
>  <Mol_ID> (376)
2557

>  <Formula> (376)
C16H24O4

>  <MolWeight> (376)
280.35936

>  <Cat> (376)
S7046

>  <Name> (376)
Brefeldin A

>  <Synonyms> (376)
BFA, Cyanein, Decumbin

>  <Target> (376)
Antibiotics,Apoptosis related,ATPase,Autophagy,CRISPR/Cas9,Mitophagy

>  <Form> (376)
free base

>  <CAS> (376)
20350-15-6

>  <URL> (376)
http://selleckchem.com/products/brefeldin-a.html

$$$$
BIO (6-bromoindirubin-3-oxime).cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (377)
2563

>  <Formula> (377)
C16H10BrN3O2

>  <MolWeight> (377)
356.1735

>  <Cat> (377)
S7198

>  <Name> (377)
BIO

>  <Synonyms> (377)
GSK-3 Inhibitor IX, 6-bromoindirubin-3-oxime, 6-Bromoindirubin-3'-oxime, MLS 2052

>  <Target> (377)
Apoptosis related,CDK,GSK-3,JAK

>  <Form> (377)
free base

>  <CAS> (377)
667463-62-9

>  <URL> (377)
http://selleckchem.com/products/bio.html

$$$$
OAC1.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (378)
2566

>  <Formula> (378)
C14H11N3O

>  <MolWeight> (378)
237.25664

>  <Cat> (378)
S7217

>  <Name> (378)
OAC1

>  <Synonyms> (378)
BAS 00287861

>  <Target> (378)
OCT

>  <Form> (378)
free base

>  <CAS> (378)
300586-90-7

>  <URL> (378)
http://selleckchem.com/products/oac1.html

$$$$
RepSox (E-616452, SJN 2511).cdx
csChFnd80/07312315032D

 22 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (379)
2567

>  <Formula> (379)
C17H13N5

>  <MolWeight> (379)
287.31862

>  <Cat> (379)
S7223

>  <Name> (379)
RepSox (E-616452)

>  <Synonyms> (379)
SJN 2511,ALK5 Inhibitor II

>  <Target> (379)
TGF-beta/Smad

>  <Form> (379)
free base

>  <CAS> (379)
446859-33-2

>  <URL> (379)
http://selleckchem.com/products/repsox.html

$$$$
AZD2858.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (380)
2570

>  <Formula> (380)
C21H23N7O3S

>  <MolWeight> (380)
453.51742

>  <Cat> (380)
S7253

>  <Name> (380)
AZD2858

>  <Synonyms> (380)
N/A

>  <Target> (380)
GSK-3

>  <Form> (380)
free base

>  <CAS> (380)
486424-20-8

>  <URL> (380)
http://selleckchem.com/products/azd2858.html

$$$$
ZM39923 HCl.cdx
csChFnd80/07312315032D

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JAK

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HCl

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1021868-92-7

>  <URL> (381)
http://selleckchem.com/products/zm-39923-hcl.html

$$$$
PluriSln 1(NSC 14613).cdx
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SCD

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free base

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91396-88-2

>  <URL> (382)
http://selleckchem.com/products/PluriSIn-1-nsc-14613.html

$$$$
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Bisindolylmaleimide IX (Ro 31-8220 Mesylate)

>  <Synonyms> (383)
Bisindolylmaleimide IX Mesylate

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PKC

>  <Form> (383)
Mesylate

>  <CAS> (383)
138489-18-6

>  <URL> (383)
http://selleckchem.com/products/ro-31-8220-mesylate.html

$$$$
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free base

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1159824-67-5

>  <URL> (384)
http://selleckchem.com/products/czc24832.html

$$$$
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 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  2  0  0  0  0
M  END
>  <Mol_ID> (385)
2586

>  <Formula> (385)
C23H22FN3O4S

>  <MolWeight> (385)
455.5018832

>  <Cat> (385)
S7035

>  <Name> (385)
XL388

>  <Synonyms> (385)
N/A

>  <Target> (385)
mTOR

>  <Form> (385)
free base

>  <CAS> (385)
1251156-08-7

>  <URL> (385)
http://selleckchem.com/products/xl388.html

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/07312315032D

 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
    4.1402    8.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3527    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8397    4.4271    0.0000 C   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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   18.0287    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 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
  4 16  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 21 16  2  0  0  0  0
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 16 17  1  0  0  0  0
 21 20  1  0  0  0  0
 19 18  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 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> (386)
2588

>  <Formula> (386)
C24H27Cl2N5O

>  <MolWeight> (386)
472.41008

>  <Cat> (386)
S7306

>  <Name> (386)
Dorsomorphin (Compound C) 2HCl

>  <Synonyms> (386)
BML-275 2HCl,Compound C 2HCl

>  <Target> (386)
AMPK,Autophagy,TGF-beta/Smad

>  <Form> (386)
Dihydrochloride

>  <CAS> (386)
1219168-18-9

>  <URL> (386)
http://selleckchem.com/products/dorsomorphin-2hcl.html

$$$$
pimozide.cdx
csChFnd80/07312315032D

 34 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    2.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033    3.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290    4.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004    5.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0393    4.9683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8927    6.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2477    4.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296    2.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489    2.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6711    2.8505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8794    2.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0835    2.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3028    2.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4970    2.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4970    4.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7211    2.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3377    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7372    4.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7355    6.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5302    7.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3105    6.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3078    4.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5302    8.4060    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
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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
  8 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
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 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 21 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 21  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (387)
2631

>  <Formula> (387)
C28H29F2N3O

>  <MolWeight> (387)
461.5461664

>  <Cat> (387)
S4358

>  <Name> (387)
Pimozide

>  <Synonyms> (387)
Orap, R6238

>  <Target> (387)
5-HT Receptor,Adrenergic Receptor,Dopamine Receptor,STAT

>  <Form> (387)
Free Base

>  <CAS> (387)
2062-78-4

>  <URL> (387)
http://www.selleckchem.com/products/pimozide.html

$$$$
Thioridazine hydrochloride.cdx
csChFnd80/07312315032D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3327    2.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7397    4.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462    4.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462    6.3411    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7436    7.0302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7408    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465    9.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3522    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3522    7.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9379    6.3407    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
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 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
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 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (388)
2639

>  <Formula> (388)
C21H27ClN2S2

>  <MolWeight> (388)
407.03548

>  <Cat> (388)
S5563

>  <Name> (388)
Thioridazine hydrochloride

>  <Synonyms> (388)
Aldazine, Mellaril

>  <Target> (388)
5-HT Receptor

>  <Form> (388)
hydrochloride

>  <CAS> (388)
130-61-0

>  <URL> (388)
http://selleckchem.com/products/thioridazine-hydrochloride.html

$$$$
bms-345541.cdx
csChFnd80/07312315032D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 15  1  0  0  0  0
  8 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (389)
2642

>  <Formula> (389)
C14H17N5

>  <MolWeight> (389)
255.31828

>  <Cat> (389)
S8044

>  <Name> (389)
BMS-345541

>  <Synonyms> (389)
N/A

>  <Target> (389)
I¦ÊB/IKK

>  <Form> (389)
free base

>  <CAS> (389)
445430-58-0

>  <URL> (389)
http://selleckchem.com/products/bms-345541.html

$$$$
BMS-833923 (XL139).cdx
csChFnd80/07312315032D

 36 40  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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2643

>  <Formula> (390)
C30H27N5O

>  <MolWeight> (390)
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XL139

>  <Target> (390)
Hedgehog/Smoothened

>  <Form> (390)
free base

>  <CAS> (390)
1059734-66-5

>  <URL> (390)
http://selleckchem.com/products/bms-833923.html

$$$$
XL019.cdx
csChFnd80/07312315032D

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2647

>  <Formula> (391)
C25H28N6O2

>  <MolWeight> (391)
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S7036

>  <Name> (391)
XL019

>  <Synonyms> (391)
N/A

>  <Target> (391)
JAK

>  <Form> (391)
free base

>  <CAS> (391)
945755-56-6

>  <URL> (391)
http://selleckchem.com/products/xl019.html

$$$$
Pacritinib (SB1518).cdx
csChFnd80/07312315032D

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2661

>  <Formula> (392)
C28H32N4O3

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472.57868

>  <Cat> (392)
S8057

>  <Name> (392)
Pacritinib (SB1518)

>  <Synonyms> (392)
N/A

>  <Target> (392)
FLT3,JAK

>  <Form> (392)
free base

>  <CAS> (392)
937272-79-2

>  <URL> (392)
http://selleckchem.com/products/pacritinib-sb1518.html

$$$$
JSH-23.cdx
csChFnd80/07312315032D

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>  <Formula> (393)
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JSH-23

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N/A

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NF-¦ÊB

>  <Form> (393)
free base

>  <CAS> (393)
749886-87-1

>  <URL> (393)
http://selleckchem.com/products/jsh-23.html

$$$$
STF-118804.cdx
csChFnd80/07312315032D

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NAMPT

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894187-61-2

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http://selleckchem.com/products/stf-118804.html

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ID-8.cdx
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DYRK

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147591-46-6

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http://selleckchem.com/products/id-8.html

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Caffeic Acid Phenethyl Ester

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NF-¦ÊB

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free base

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104594-70-9

>  <URL> (396)
http://selleckchem.com/products/caffeic-acid-phenethyl-ester.html

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1243244-14-5

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IWP-L6

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Porcn Inhibitor III

>  <Target> (398)
PORCN

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free base

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1427782-89-5

>  <URL> (398)
http://selleckchem.com/products/iwp-l6.html

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>  <Mol_ID> (399)
2685

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GSK-3¦Â Inhibitor VIII

>  <Target> (399)
GSK-3

>  <Form> (399)
free base

>  <CAS> (399)
487021-52-3

>  <URL> (399)
http://selleckchem.com/products/A014418.html

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K02288

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N/A

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TGF-beta/Smad

>  <Form> (400)
free base

>  <CAS> (400)
1431985-92-0

>  <URL> (400)
http://selleckchem.com/products/k02288.html

$$$$
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FLI-06

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N/A

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Notch

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free base

>  <CAS> (401)
313967-18-9

>  <URL> (401)
http://selleckchem.com/products/fli-06.html

$$$$
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LDN-193189 2HCl

>  <Synonyms> (402)
DM-3189 2HCl

>  <Target> (402)
TGF-beta/Smad

>  <Form> (402)
Hydrochloride

>  <CAS> (402)
1435934-00-1

>  <URL> (402)
http://selleckchem.com/products/ldn-193189-2hcl.html

$$$$
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2710

>  <Formula> (403)
C15H10BrN3O

>  <MolWeight> (403)
328.1634

>  <Cat> (403)
S7193

>  <Name> (403)
1-Azakenpaullone

>  <Synonyms> (403)
1-Akp

>  <Target> (403)
GSK-3

>  <Form> (403)
free base

>  <CAS> (403)
676596-65-9

>  <URL> (403)
http://selleckchem.com/products/1-azakenpaullone.html

$$$$
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csChFnd80/07312315032D

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>  <Mol_ID> (404)
2721

>  <Formula> (404)
C22H16N4O

>  <MolWeight> (404)
352.38864

>  <Cat> (404)
S7148

>  <Name> (404)
ML347

>  <Synonyms> (404)
LDN-193719

>  <Target> (404)
TGF-beta/Smad

>  <Form> (404)
free base

>  <CAS> (404)
1062368-49-3

>  <URL> (404)
http://selleckchem.com/products/ml347.html

$$$$
DMH1.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (405)
2725

>  <Formula> (405)
C24H20N4O

>  <MolWeight> (405)
380.4418

>  <Cat> (405)
S7146

>  <Name> (405)
DMH1

>  <Synonyms> (405)
N/A

>  <Target> (405)
Autophagy,TGF-beta/Smad

>  <Form> (405)
free base

>  <CAS> (405)
1206711-16-1

>  <URL> (405)
http://selleckchem.com/products/dmh1.html

$$$$
LDN-212854.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (406)
2726

>  <Formula> (406)
C25H22N6

>  <MolWeight> (406)
406.48238

>  <Cat> (406)
S7147

>  <Name> (406)
LDN-212854

>  <Synonyms> (406)
BMP Inhibitor III

>  <Target> (406)
TGF-beta/Smad

>  <Form> (406)
free base

>  <CAS> (406)
1432597-26-6

>  <URL> (406)
http://selleckchem.com/products/ldn-212854.html

$$$$
CGP 57380.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (407)
2728

>  <Formula> (407)
C11H9FN6

>  <MolWeight> (407)
244.2277632

>  <Cat> (407)
S7421

>  <Name> (407)
CGP 57380

>  <Synonyms> (407)
N/A

>  <Target> (407)
Apoptosis related,MNK,Wnt/beta-catenin

>  <Form> (407)
free base

>  <CAS> (407)
522629-08-9

>  <URL> (407)
http://selleckchem.com/products/cgp57380.html

$$$$
LM-3093 AZD9291.cdx
csChFnd80/07312315032D

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Osimertinib (AZD9291)

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Mereletinib

>  <Target> (408)
EGFR

>  <Form> (408)
free base

>  <CAS> (408)
1421373-65-0

>  <URL> (408)
http://selleckchem.com/products/azd9291.html

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HS-173

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N/A

>  <Target> (409)
PI3K

>  <Form> (409)
free base

>  <CAS> (409)
1276110-06-5

>  <URL> (409)
http://selleckchem.com/products/hs-173.html

$$$$
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>  <Formula> (410)
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>  <Name> (410)
WIKI4

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N/A

>  <Target> (410)
PARP,Wnt/beta-catenin

>  <Form> (410)
free base

>  <CAS> (410)
838818-26-1

>  <URL> (410)
http://selleckchem.com/products/wiki4.html

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M  END
>  <Mol_ID> (411)
2751

>  <Formula> (411)
C25H27Cl2N3O4

>  <MolWeight> (411)
504.40558

>  <Cat> (411)
S7489

>  <Name> (411)
YH239-EE

>  <Synonyms> (411)
N/A

>  <Target> (411)
MDM2/MDMX

>  <Form> (411)
free base

>  <CAS> (411)
1364488-67-4

>  <URL> (411)
http://selleckchem.com/products/yh239-ee.html

$$$$
SC75741.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (412)
2755

>  <Formula> (412)
C29H23N7O2S2

>  <MolWeight> (412)
565.66862

>  <Cat> (412)
S7273

>  <Name> (412)
SC75741

>  <Synonyms> (412)
N/A

>  <Target> (412)
Influenza Virus,NF-¦ÊB

>  <Form> (412)
free base

>  <CAS> (412)
913822-46-5

>  <URL> (412)
http://selleckchem.com/products/sc75741.html

$$$$
XMD8-92.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (413)
2769

>  <Formula> (413)
C26H30N6O3

>  <MolWeight> (413)
474.5548

>  <Cat> (413)
S7525

>  <Name> (413)
XMD8-92

>  <Synonyms> (413)
N/A

>  <Target> (413)
Epigenetic Reader Domain,ERK

>  <Form> (413)
free base

>  <CAS> (413)
1234480-50-2

>  <URL> (413)
http://selleckchem.com/products/xmd8-92.html

$$$$
IWP-2.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (414)
2771

>  <Formula> (414)
C22H18N4O2S3

>  <MolWeight> (414)
466.59892

>  <Cat> (414)
S7085

>  <Name> (414)
IWP-2

>  <Synonyms> (414)
N/A

>  <Target> (414)
Casein Kinase,Wnt/beta-catenin

>  <Form> (414)
Free Base

>  <CAS> (414)
686770-61-6

>  <URL> (414)
http://selleckchem.com/products/iwp-2.html

$$$$
FH535.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (415)
2781

>  <Formula> (415)
C13H10Cl2N2O4S

>  <MolWeight> (415)
361.2005

>  <Cat> (415)
S7484

>  <Name> (415)
FH535

>  <Synonyms> (415)
N/A

>  <Target> (415)
PPAR,Wnt/beta-catenin

>  <Form> (415)
free base

>  <CAS> (415)
108409-83-2

>  <URL> (415)
http://selleckchem.com/products/fh535.html

$$$$
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M  END
>  <Mol_ID> (416)
2787

>  <Formula> (416)
C18H13N7

>  <MolWeight> (416)
327.34272

>  <Cat> (416)
S7524

>  <Name> (416)
FR 180204

>  <Synonyms> (416)
N/A

>  <Target> (416)
ERK

>  <Form> (416)
free base

>  <CAS> (416)
865362-74-9

>  <URL> (416)
http://selleckchem.com/products/fr180204.html

$$$$
HO-3867.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (417)
2790

>  <Formula> (417)
C28H30F2N2O2

>  <MolWeight> (417)
464.5468064

>  <Cat> (417)
S7501

>  <Name> (417)
HO-3867

>  <Synonyms> (417)
N/A

>  <Target> (417)
Apoptosis related,STAT

>  <Form> (417)
free base

>  <CAS> (417)
1172133-28-6

>  <URL> (417)
http://selleckchem.com/products/ho-3867.html

$$$$
SH-4-54.cdx
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>  <Mol_ID> (418)
2798

>  <Formula> (418)
C29H27F5N2O5S

>  <MolWeight> (418)
610.592096

>  <Cat> (418)
S7337

>  <Name> (418)
SH-4-54

>  <Synonyms> (418)
N/A

>  <Target> (418)
STAT

>  <Form> (418)
free base

>  <CAS> (418)
1456632-40-8

>  <URL> (418)
http://selleckchem.com/products/sh-4-54.html

$$$$
WH-4-023.cdx
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   12.1244   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 23  1  0  0  0  0
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 29 30  1  0  0  0  0
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 41 36  1  0  0  0  0
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M  END
>  <Mol_ID> (419)
2803

>  <Formula> (419)
C32H36N6O4

>  <MolWeight> (419)
568.66604

>  <Cat> (419)
S7565

>  <Name> (419)
WH-4-023

>  <Synonyms> (419)
KIN001-112, KIN112, Dual LCK/SRC inhibitor

>  <Target> (419)
SIK,Src

>  <Form> (419)
free base

>  <CAS> (419)
837422-57-8

>  <URL> (419)
http://selleckchem.com/products/wh-4-023.html

$$$$
SF1670 (PTEN inhibitor).cdx
csChFnd80/07312315032D

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 10  2  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  6  1  0  0  0  0
  4 15  2  0  0  0  0
  3 16  2  0  0  0  0
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M  END
>  <Mol_ID> (420)
2806

>  <Formula> (420)
C19H17NO3

>  <MolWeight> (420)
307.34318

>  <Cat> (420)
S7310

>  <Name> (420)
SF1670

>  <Synonyms> (420)
N/A

>  <Target> (420)
PTEN

>  <Form> (420)
free base

>  <CAS> (420)
345630-40-2

>  <URL> (420)
http://selleckchem.com/products/sf1670.html

$$$$
IM-12.cdx
csChFnd80/07312315032D

 28 31  0  0  0  0  0  0  0  0999 V2000
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 10  6  2  0  0  0  0
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 13 14  1  0  0  0  0
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 18  8  1  0  0  0  0
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 10 28  1  0  0  0  0
M  END
>  <Mol_ID> (421)
2807

>  <Formula> (421)
C22H20FN3O2

>  <MolWeight> (421)
377.4115032

>  <Cat> (421)
S7566

>  <Name> (421)
IM-12

>  <Synonyms> (421)
N/A

>  <Target> (421)
GSK-3

>  <Form> (421)
free base

>  <CAS> (421)
1129669-05-1

>  <URL> (421)
http://selleckchem.com/products/im-12.html

$$$$
filgotinib.cdx
csChFnd80/07312315032D

 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
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M  END
>  <Mol_ID> (422)
2825

>  <Formula> (422)
C21H23N5O3S

>  <MolWeight> (422)
425.50402

>  <Cat> (422)
S7605

>  <Name> (422)
Filgotinib (GLPG0634)

>  <Synonyms> (422)
N/A

>  <Target> (422)
JAK

>  <Form> (422)
free base

>  <CAS> (422)
1206161-97-8

>  <URL> (422)
http://selleckchem.com/products/filgotinib.html

$$$$
EW-7197.cdx
csChFnd80/07312315032D

 30 34  0  0  0  0  0  0  0  0999 V2000
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>  <URL> (423)
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free base

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4727-31-5

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PI3K

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free base

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1246560-33-7

>  <URL> (425)
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GO 6850

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133052-90-1

>  <URL> (426)
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$$$$
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2863

>  <Formula> (427)
C20H28ClN7O3S

>  <MolWeight> (427)
481.99942

>  <Cat> (427)
S7634

>  <Name> (427)
Cerdulatinib (PRT062070) hydrochloride

>  <Synonyms> (427)
PRT2070 hydrochloride

>  <Target> (427)
JAK,Syk

>  <Form> (427)
hydrochloride

>  <CAS> (427)
1369761-01-2

>  <URL> (427)
http://selleckchem.com/products/cerdulatinib-prt062070-prt2070.html

$$$$
SB225002.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (428)
2868

>  <Formula> (428)
C13H10BrN3O4

>  <MolWeight> (428)
352.1402

>  <Cat> (428)
S7651

>  <Name> (428)
SB225002

>  <Synonyms> (428)
N/A

>  <Target> (428)
CXCR

>  <Form> (428)
free base

>  <CAS> (428)
182498-32-4

>  <URL> (428)
http://selleckchem.com/products/sb225002.html

$$$$
DTP3.cdx
csChFnd80/07312315032D

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   10.9119    8.4000    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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  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
  2 13  2  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 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
  5 22  2  0  0  0  0
  7 23  1  1  0  0  0
 23 24  1  0  0  0  0
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 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
  8 30  2  0  0  0  0
 10 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
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 37 32  1  0  0  0  0
 11 38  2  0  0  0  0
M  END
>  <Mol_ID> (429)
2872

>  <Formula> (429)
C26H35N7O5

>  <MolWeight> (429)
525.6

>  <Cat> (429)
S7637

>  <Name> (429)
DTP3

>  <Synonyms> (429)
N/A

>  <Target> (429)
DNA/RNA Synthesis,JNK,NF-¦ÊB

>  <Form> (429)
free base

>  <CAS> (429)
1809784-29-9

>  <URL> (429)
http://selleckchem.com/products/dtp3.html

$$$$
Reversine.cdx
csChFnd80/07312315032D

 29 33  0  0  0  0  0  0  0  0999 V2000
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  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 18 13  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 11  1  0  0  0  0
M  END
>  <Mol_ID> (430)
2886

>  <Formula> (430)
C21H27N7O

>  <MolWeight> (430)
393.48538

>  <Cat> (430)
S7588

>  <Name> (430)
Reversine

>  <Synonyms> (430)
N/A

>  <Target> (430)
Adenosine Receptor,Aurora Kinase

>  <Form> (430)
free base

>  <CAS> (430)
656820-32-5

>  <URL> (430)
http://selleckchem.com/products/reversine.html

$$$$
Piperlongumine.cdx
csChFnd80/07312315032D

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   12.1244    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
  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  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
 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
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 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
  8 23  2  0  0  0  0
M  END
>  <Mol_ID> (431)
2889

>  <Formula> (431)
C17H19NO5

>  <MolWeight> (431)
317.33646

>  <Cat> (431)
S7551

>  <Name> (431)
Piperlongumine

>  <Synonyms> (431)
PPLGM, Piplartine

>  <Target> (431)
CRM1,ROS

>  <Form> (431)
free base

>  <CAS> (431)
20069-09-4

>  <URL> (431)
http://selleckchem.com/products/piperlongumine.html

$$$$
AT13148.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (432)
2890

>  <Formula> (432)
C17H16ClN3O

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AT13148

>  <Synonyms> (432)
N/A

>  <Target> (432)
Akt,PKA,ROCK,S6 Kinase

>  <Form> (432)
free base

>  <CAS> (432)
1056901-62-2

>  <URL> (432)
http://selleckchem.com/products/at13148.html

$$$$
PI-3065.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (433)
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>  <Formula> (433)
C27H31FN6OS

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PI-3065

>  <Synonyms> (433)
N/A

>  <Target> (433)
PI3K

>  <Form> (433)
free base

>  <CAS> (433)
955977-50-1

>  <URL> (433)
http://selleckchem.com/products/pi-3065.html

$$$$
Bikinin.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (434)
2913

>  <Formula> (434)
C9H9BrN2O3

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>  <Cat> (434)
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Bikinin

>  <Synonyms> (434)
N/A

>  <Target> (434)
GSK-3

>  <Form> (434)
free base

>  <CAS> (434)
188011-69-0

>  <URL> (434)
http://selleckchem.com/products/bikinin.html

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SD208.cdx
csChFnd80/07312315032D

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N/A

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TGF-beta/Smad

>  <Form> (435)
free base

>  <CAS> (435)
627536-09-8

>  <URL> (435)
http://selleckchem.com/products/sd-208.html

$$$$
CCG-1423.cdx
csChFnd80/07312315032D

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>  <Target> (436)
Rho

>  <Form> (436)
free base

>  <CAS> (436)
285986-88-1

>  <URL> (436)
http://selleckchem.com/products/ccg-1423.html

$$$$

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M  END
>  <Mol_ID> (437)
2924

>  <Formula> (437)
C24H29FN6O5

>  <MolWeight> (437)
500.5226632

>  <Cat> (437)
S7765

>  <Name> (437)
Dovitinib (TKI258) Lactate monohydrate

>  <Synonyms> (437)
CHIR258

>  <Target> (437)
c-Kit,FGFR,FLT3,PDGFR,VEGFR

>  <Form> (437)
Lactate monohydrate

>  <CAS> (437)
915769-50-5 (monohydrate)

>  <URL> (437)
http://selleckchem.com/products/dovitinib-tki258-lactate.html

$$$$
LY2090314.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (438)
2927

>  <Formula> (438)
C28H25FN6O3

>  <MolWeight> (438)
512.5349032

>  <Cat> (438)
S7063

>  <Name> (438)
LY2090314

>  <Synonyms> (438)
N/A

>  <Target> (438)
GSK-3

>  <Form> (438)
free base

>  <CAS> (438)
603288-22-8

>  <URL> (438)
http://selleckchem.com/products/ly2090314.html

$$$$
CH-223191.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (439)
2930

>  <Formula> (439)
C19H19N5O

>  <MolWeight> (439)
333.38706

>  <Cat> (439)
S7711

>  <Name> (439)
CH-223191

>  <Synonyms> (439)
N/A

>  <Target> (439)
AhR

>  <Form> (439)
free base

>  <CAS> (439)
301326-22-7

>  <URL> (439)
http://selleckchem.com/products/ch-223191.html

$$$$
LM-3573.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (440)
2940

>  <Formula> (440)
C22H28ClN7O3S

>  <MolWeight> (440)
506.02082

>  <Cat> (440)
S7782

>  <Name> (440)
Dasatinib Monohydrate

>  <Synonyms> (440)
BMS-354825 Monohydrate

>  <Target> (440)
Bcr-Abl,c-Kit,Src

>  <Form> (440)
Monohydrate

>  <CAS> (440)
863127-77-9

>  <URL> (440)
http://selleckchem.com/products/dasatinib-monohydrate.html

$$$$
LM-3572.cdx
csChFnd80/07312315032D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (441)
2941

>  <Formula> (441)
C22H27FN4O2

>  <MolWeight> (441)
398.4737832

>  <Cat> (441)
S7781

>  <Name> (441)
Sunitinib (SU11248)

>  <Synonyms> (441)
SU11248

>  <Target> (441)
Apoptosis related,Autophagy,c-Kit,IRE1,PDGFR,VEGFR

>  <Form> (441)
free base

>  <CAS> (441)
557795-19-4

>  <URL> (441)
http://selleckchem.com/products/sunitinib.html

$$$$
SAR405838 (MI-773).cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (442)
2949

>  <Formula> (442)
C29H34Cl2FN3O3

>  <MolWeight> (442)
562.5029632

>  <Cat> (442)
S7649

>  <Name> (442)
MI-773 (SAR405838)

>  <Synonyms> (442)
N/A

>  <Target> (442)
MDM2/MDMX,p53

>  <Form> (442)
free base

>  <CAS> (442)
1303607-60-4

>  <URL> (442)
http://selleckchem.com/products/mi-773-sar405838.html

$$$$
LY2409881.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (443)
2958

>  <Formula> (443)
C24H32Cl4N6OS

>  <MolWeight> (443)
594.42748

>  <Cat> (443)
S7697

>  <Name> (443)
LY2409881

>  <Synonyms> (443)
N/A

>  <Target> (443)
I¦ÊB/IKK

>  <Form> (443)
trihydrochloride

>  <CAS> (443)
946518-60-1

>  <URL> (443)
http://selleckchem.com/products/ly2409881.html

$$$$
Afuresertib £¨GSK2110183).cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (444)
2960

>  <Formula> (444)
C18H17Cl2FN4OS

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TGF-beta/Smad

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free base

>  <CAS> (446)
1627503-67-6

>  <URL> (446)
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883986-34-3

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M  END
>  <Mol_ID> (452)
2977

>  <Formula> (452)
C25H25ClN6O4S

>  <MolWeight> (452)
541.0218

>  <Cat> (452)
S7645

>  <Name> (452)
Pilaralisib (XL147)

>  <Synonyms> (452)
N/A

>  <Target> (452)
PI3K

>  <Form> (452)
free base

>  <CAS> (452)
934526-89-3

>  <URL> (452)
http://selleckchem.com/products/pilaralisib-xl147.html

$$$$
AT7519 HCl.cdx
csChFnd80/07312315032D

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 24 25  1  0  0  0  0
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M  END
>  <Mol_ID> (453)
2979

>  <Formula> (453)
C16H18Cl3N5O2

>  <MolWeight> (453)
418.70542

>  <Cat> (453)
S7808

>  <Name> (453)
AT7519 HCl

>  <Synonyms> (453)
N/A

>  <Target> (453)
CDK

>  <Form> (453)
Hydrochloride

>  <CAS> (453)
902135-91-5

>  <URL> (453)
http://selleckchem.com/products/at7519-hcl.html

$$$$
PLX3397.cdx
csChFnd80/07312315032D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2222    4.1145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.7198    6.4782    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.6533    5.4414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
  1 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
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 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
 15 18  1  0  0  0  0
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 22 23  2  0  0  0  0
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 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
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 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (454)
2987

>  <Formula> (454)
C20H15ClF3N5

>  <MolWeight> (454)
417.8148096

>  <Cat> (454)
S7818

>  <Name> (454)
Pexidartinib (PLX3397)

>  <Synonyms> (454)
N/A

>  <Target> (454)
Apoptosis related,c-Kit,CSF-1R,FLT3

>  <Form> (454)
free base

>  <CAS> (454)
1029044-16-3

>  <URL> (454)
http://selleckchem.com/products/pexidartinib-plx3397.html

$$$$
BVD-523.cdx
csChFnd80/07312315032D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.9944    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4193    0.7000    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  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  1 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
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 18 20  1  0  0  0  0
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 22 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (455)
2989

>  <Formula> (455)
C21H22Cl2N4O2

>  <MolWeight> (455)
433.33098

>  <Cat> (455)
S7854

>  <Name> (455)
Ulixertinib (BVD-523)

>  <Synonyms> (455)
VRT752271

>  <Target> (455)
ERK

>  <Form> (455)
free base

>  <CAS> (455)
869886-67-9

>  <URL> (455)
http://selleckchem.com/products/ulixertinib-bvd-523-vrt752271.html

$$$$
Dorsomorphin.cdx
csChFnd80/07312315032D

 30 34  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4912    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9646    8.6224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5952    8.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1626    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 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
 15 10  1  0  0  0  0
  5 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
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 24 19  2  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (456)
2992

>  <Formula> (456)
C24H25N5O

>  <MolWeight> (456)
399.4882

>  <Cat> (456)
S7840

>  <Name> (456)
Dorsomorphin (Compound C)

>  <Synonyms> (456)
BML-275,Compound C

>  <Target> (456)
AMPK,Autophagy,TGF-beta/Smad

>  <Form> (456)
Free Base

>  <CAS> (456)
866405-64-3

>  <URL> (456)
http://selleckchem.com/products/dorsomorphin.html

$$$$

csChFnd80/07312315032D

 33 37  0  0  0  0  0  0  0  0999 V2000
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http://selleckchem.com/products/napabucasin.html

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GLUT

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free base

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724741-75-7

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http://selleckchem.com/products/stf-31.html

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165682-93-9

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http://selleckchem.com/products/o4i2.html

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JAK

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free base

>  <CAS> (462)
944118-01-8

>  <URL> (462)
http://selleckchem.com/products/peficitinb-asp015k-jnj-54781532.html

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free base

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459147-39-8

>  <URL> (463)
http://selleckchem.com/products/sw033291.html

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>  <URL> (464)
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ERK

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896720-20-0

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http://selleckchem.com/products/vx-11e.html

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mTOR,PI3K

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free base

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934493-76-2

>  <URL> (466)
http://selleckchem.com/products/voxtalisib-xl765-sar245409.html

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csChFnd80/07312315032D

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431898-65-6

>  <URL> (467)
http://selleckchem.com/products/ps-1145.html

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1419949-20-4

>  <URL> (468)
http://selleckchem.com/products/nvp-tnks656.html

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free base

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803647-40-7

>  <URL> (469)
http://selleckchem.com/products/nsc59984.html

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 21 22  2  0  0  0  0
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M  END
>  <Mol_ID> (470)
3053

>  <Formula> (470)
C26H24N6O2

>  <MolWeight> (470)
452.50776

>  <Cat> (470)
S7936

>  <Name> (470)
Belumosudil (KD025)

>  <Synonyms> (470)
SLx-2119

>  <Target> (470)
ROCK

>  <Form> (470)
free base

>  <CAS> (470)
911417-87-3

>  <URL> (470)
http://selleckchem.com/products/kd025-(slx-2119).html

$$$$
STA-21.cdx
csChFnd80/07312315032D

 23 26  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> (471)
3059

>  <Formula> (471)
C19H14O4

>  <MolWeight> (471)
306.31206

>  <Cat> (471)
S7951

>  <Name> (471)
Ochromycinone (STA-21)

>  <Synonyms> (471)
N/A

>  <Target> (471)
STAT

>  <Form> (471)
free base

>  <CAS> (471)
111540-00-2

>  <URL> (471)
http://selleckchem.com/products/sta-21.html

$$$$
CC-223.cdx
csChFnd80/07312315032D

 29 32  0  0  0  0  0  0  0  0999 V2000
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 13  8  1  0  0  0  0
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M  END
>  <Mol_ID> (472)
3063

>  <Formula> (472)
C21H27N5O3

>  <MolWeight> (472)
397.47078

>  <Cat> (472)
S7886

>  <Name> (472)
Onatasertib (CC 223)

>  <Synonyms> (472)
ATG-008

>  <Target> (472)
mTOR

>  <Form> (472)
free base

>  <CAS> (472)
1228013-30-6

>  <URL> (472)
http://selleckchem.com/products/cc-223.html

$$$$
GSK2141795.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (473)
3070

>  <Formula> (473)
C18H16Cl2F2N4O2

>  <MolWeight> (473)
429.2480464

>  <Cat> (473)
S7492

>  <Name> (473)
Uprosertib (GSK2141795)

>  <Synonyms> (473)
GSK795

>  <Target> (473)
Akt

>  <Form> (473)
free base

>  <CAS> (473)
1047634-65-0

>  <URL> (473)
http://selleckchem.com/products/gsk2141795.html

$$$$
Wnt agonist 1 HCl.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (474)
3071

>  <Formula> (474)
C19H19ClN4O3

>  <MolWeight> (474)
386.83216

>  <Cat> (474)
S8178

>  <Name> (474)
Wnt agonist 1

>  <Synonyms> (474)
BML-284 HCL, BML-284 hydrochloride, AMBMP hydrochloride, AMBMP HCL

>  <Target> (474)
Wnt/beta-catenin

>  <Form> (474)
hydrochloride

>  <CAS> (474)
2095432-75-8

>  <URL> (474)
http://selleckchem.com/products/wnt-agonist-1.html

$$$$
Bay K 8644.cdx
csChFnd80/07312315032D

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C16H15F3N2O4

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356.2965096

>  <Cat> (475)
S7924

>  <Name> (475)
Bay K 8644

>  <Synonyms> (475)
N/A

>  <Target> (475)
Calcium Channel

>  <Form> (475)
free base

>  <CAS> (475)
71145-03-4

>  <URL> (475)
http://selleckchem.com/products/bay-k-8644.html

$$$$
VPS34-IN1.cdx
csChFnd80/07312315032D

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3076

>  <Formula> (476)
C21H24ClN7O

>  <MolWeight> (476)
425.91456

>  <Cat> (476)
S7980

>  <Name> (476)
VPS34-IN1

>  <Synonyms> (476)
Vps34-IN-1

>  <Target> (476)
Autophagy,PI3K

>  <Form> (476)
free base

>  <CAS> (476)
1383716-33-3

>  <URL> (476)
http://selleckchem.com/products/vps34-in1.html

$$$$
AZ6102.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (477)
3077

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C25H28N6O

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428.52942

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S7767

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AZ6102

>  <Synonyms> (477)
AZ-6102

>  <Target> (477)
PPAR

>  <Form> (477)
free base

>  <CAS> (477)
1645286-75-4

>  <URL> (477)
http://selleckchem.com/products/az6102.html

$$$$
Kenpaullone.cdx
csChFnd80/07312315032D

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>  <Mol_ID> (478)
3079

>  <Formula> (478)
C16H11BrN2O

>  <MolWeight> (478)
327.17534

>  <Cat> (478)
S7917

>  <Name> (478)
Kenpaullone

>  <Synonyms> (478)
9-Bromopaullone, NSC-664704

>  <Target> (478)
CDK

>  <Form> (478)
free base

>  <CAS> (478)
142273-20-9

>  <URL> (478)
http://selleckchem.com/products/kenpaullone.html

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 45 48  1  0  0  0  0
M  END
>  <Mol_ID> (479)
3080

>  <Formula> (479)
C38H40N10

>  <MolWeight> (479)
636.7912

>  <Cat> (479)
S8149

>  <Name> (479)
NSC348884

>  <Synonyms> (479)
N/A

>  <Target> (479)
Apoptosis related,p53

>  <Form> (479)
free base

>  <CAS> (479)
81624-55-7

>  <URL> (479)
http://selleckchem.com/products/nsc348884.html

$$$$
Oclacitinib maleate.cdx
csChFnd80/07312315032D

 31 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (480)
3081

>  <Formula> (480)
C19H27N5O6S

>  <MolWeight> (480)
453.51258

>  <Cat> (480)
S8195

>  <Name> (480)
Oclacitinib?maleate

>  <Synonyms> (480)
PF-03394197

>  <Target> (480)
JAK

>  <Form> (480)
maleate

>  <CAS> (480)
1640292-55-2

>  <URL> (480)
http://selleckchem.com/products/oclacitinib-maleate.html

$$$$
PIK-III.cdx
csChFnd80/07312315032D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  3  8  1  0  0  0  0
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (481)
3094

>  <Formula> (481)
C17H17N7

>  <MolWeight> (481)
319.36378

>  <Cat> (481)
S7683

>  <Name> (481)
PIK-III

>  <Synonyms> (481)
VPS34-IN2

>  <Target> (481)
Autophagy,LC3,PI3K

>  <Form> (481)
free base

>  <CAS> (481)
1383716-40-2

>  <URL> (481)
http://selleckchem.com/products/pik-iii.html

$$$$
SMER28.cdx
csChFnd80/07312315032D

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M  END
>  <Mol_ID> (482)
3095

>  <Formula> (482)
C11H10BrN3

>  <MolWeight> (482)
264.1212

>  <Cat> (482)
S8240

>  <Name> (482)
SMER28

>  <Synonyms> (482)
N/A

>  <Target> (482)
Autophagy

>  <Form> (482)
free base

>  <CAS> (482)
307538-42-7

>  <URL> (482)
http://selleckchem.com/products/smer28.html

$$$$
ML264.cdx
csChFnd80/07312315032D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (483)
3098

>  <Formula> (483)
C17H21ClN2O4S

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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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Pluripotin (SC1)

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N/A

>  <Target> (484)
ERK,S6 Kinase

>  <Form> (484)
free base

>  <CAS> (484)
839707-37-8

>  <URL> (484)
http://selleckchem.com/products/pluripotin-sc1.html

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Raf

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free base

>  <CAS> (485)
1393465-84-3

>  <URL> (485)
http://selleckchem.com/products/plx7904.html

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FPS-ZM1.cdx
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free base

>  <CAS> (486)
945714-67-0

>  <URL> (486)
http://selleckchem.com/products/fps-zm1.html

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IC261.cdx
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Casein Kinase

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free base

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186611-52-9

>  <URL> (487)
http://selleckchem.com/products/ic261.html

$$$$
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M  END
>  <Mol_ID> (488)
3134

>  <Formula> (488)
C24H28N6O5S

>  <MolWeight> (488)
512.58132

>  <Cat> (488)
S7938

>  <Name> (488)
GSK2292767

>  <Synonyms> (488)
N/A

>  <Target> (488)
PI3K

>  <Form> (488)
free base

>  <CAS> (488)
1254036-66-2

>  <URL> (488)
http://selleckchem.com/products/gsk2292767.html

$$$$
L755507.cdx
csChFnd80/07312315042D

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M  END
>  <Mol_ID> (489)
3145

>  <Formula> (489)
C30H40N4O6S

>  <MolWeight> (489)
584.7268

>  <Cat> (489)
S7974

>  <Name> (489)
L755507

>  <Synonyms> (489)
N/A

>  <Target> (489)
Adrenergic Receptor,CRISPR/Cas9

>  <Form> (489)
free base

>  <CAS> (489)
159182-43-1

>  <URL> (489)
http://selleckchem.com/products/l755507.html

$$$$
IMR-1.cdx
csChFnd80/07312315042D

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    6.1287   10.6306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (490)
3153

>  <Formula> (490)
C15H15NO5S2

>  <MolWeight> (490)
353.4133

>  <Cat> (490)
S8280

>  <Name> (490)
IMR-1

>  <Synonyms> (490)
N/A

>  <Target> (490)
Notch

>  <Form> (490)
free base

>  <CAS> (490)
310456-65-6

>  <URL> (490)
http://selleckchem.com/products/imr-1.html

$$$$
IQ-1.cdx
csChFnd80/07312315042D

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  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (491)
3154

>  <Formula> (491)
C21H22N4O2

>  <MolWeight> (491)
362.42498

>  <Cat> (491)
S8248

>  <Name> (491)
IQ-1

>  <Synonyms> (491)
N/A

>  <Target> (491)
PP2A,Wnt/beta-catenin

>  <Form> (491)
free base

>  <CAS> (491)
331001-62-8

>  <URL> (491)
http://selleckchem.com/products/iq-1.html

$$$$
LY3023414.cdx
csChFnd80/07312315042D

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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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M  END
>  <Mol_ID> (492)
3172

>  <Formula> (492)
C23H26N4O3

>  <MolWeight> (492)
406.47754

>  <Cat> (492)
S8322

>  <Name> (492)
Samotolisib (LY3023414)

>  <Synonyms> (492)
GTPL8918

>  <Target> (492)
DNA-PK,mTOR,PI3K

>  <Form> (492)
free base

>  <CAS> (492)
1386874-06-1

>  <URL> (492)
http://selleckchem.com/products/ly3023414.html

$$$$
S4706 Eugenol.cdx
csChFnd80/07312315042D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (493)
3176

>  <Formula> (493)
C10H12O2

>  <MolWeight> (493)
164.20108

>  <Cat> (493)
S4706

>  <Name> (493)
Eugenol

>  <Synonyms> (493)
4-Allyl-2-methoxyphenol, 4-Allylguaiacol, Eugenic acid, Allylguaiacol

>  <Target> (493)
Immunology & Inflammation related

>  <Form> (493)
Free Base

>  <CAS> (493)
97-53-0

>  <URL> (493)
http://selleckchem.com/products/eugenol.html

$$$$
PRIMA-1.cdx
csChFnd80/07312315042D

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M  END
>  <Mol_ID> (494)
3183

>  <Formula> (494)
C9H15NO3

>  <MolWeight> (494)
185.2203

>  <Cat> (494)
S7723

>  <Name> (494)
PRIMA-1

>  <Synonyms> (494)
2,2-Bis(hydroxymethyl)-3-quinuclidinone

>  <Target> (494)
p53

>  <Form> (494)
free base

>  <CAS> (494)
5608-24-2

>  <URL> (494)
http://selleckchem.com/products/prima-1.html

$$$$
LY333531.cdx
csChFnd80/07312315042D

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M  END
>  <Mol_ID> (495)
3185

>  <Formula> (495)
C28H29ClN4O3

>  <MolWeight> (495)
505.00786

>  <Cat> (495)
S7663

>  <Name> (495)
Ruboxistaurin (LY333531) HCl

>  <Synonyms> (495)
Ruboxistaurin hydrochloride,  LY333531 hydrochloride

>  <Target> (495)
PKC

>  <Form> (495)
hydrochloride

>  <CAS> (495)
169939-93-9

>  <URL> (495)
http://selleckchem.com/products/ly333531.html

$$$$
SIS3.cdx
csChFnd80/07312315042D

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M  END
>  <Mol_ID> (496)
3188

>  <Formula> (496)
C28H28ClN3O3

>  <MolWeight> (496)
489.99322

>  <Cat> (496)
S7959

>  <Name> (496)
SIS3 HCl

>  <Synonyms> (496)
N/A

>  <Target> (496)
TGF-beta/Smad

>  <Form> (496)
hydrochloride

>  <CAS> (496)
521984-48-5

>  <URL> (496)
https://www.selleckchem.com/products/sis3-hcl.html

$$$$
MK-4101.cdx
csChFnd80/07312315042D

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>  <Mol_ID> (497)
3189

>  <Formula> (497)
C24H24F5N5O

>  <MolWeight> (497)
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>  <Cat> (497)
S8200

>  <Name> (497)
MK-4101

>  <Synonyms> (497)
N/A

>  <Target> (497)
Hedgehog/Smoothened

>  <Form> (497)
free base

>  <CAS> (497)
935273-79-3

>  <URL> (497)
http://selleckchem.com/products/mk-4101.html

$$$$
VO-Ohpic.cdx
csChFnd80/07312315042D

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>  <Mol_ID> (498)
3190

>  <Formula> (498)
C12H15N2O11V

>  <MolWeight> (498)
414.1958

>  <Cat> (498)
S8174

>  <Name> (498)
VO-Ohpic trihydrate

>  <Synonyms> (498)
N/A

>  <Target> (498)
PTEN

>  <Form> (498)
trihydrate

>  <CAS> (498)
476310-60-8

>  <URL> (498)
http://selleckchem.com/products/vo-ohpic.html

$$$$
ATI-2341.cdx
csChFnd80/07312315042D

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>  <Mol_ID> (499)
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>  <Formula> (499)
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>  <Cat> (499)
S8309

>  <Name> (499)
ATI-2341

>  <Synonyms> (499)
N/A

>  <Target> (499)
CXCR

>  <Form> (499)
free base

>  <CAS> (499)
1337878-62-2

>  <URL> (499)
http://selleckchem.com/products/ati-2341.html

$$$$
Shikonin.cdx
csChFnd80/07312315042D

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>  <Mol_ID> (500)
3197

>  <Formula> (500)
C16H16O5

>  <MolWeight> (500)
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>  <Cat> (500)
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>  <Name> (500)
Shikonin (C.I. 75535)

>  <Synonyms> (500)
Anchusin, Anchusa acid, Alkanna Red, Isoarnebin 4, NSC 252844

>  <Target> (500)
Anti-infection,Chloride Channel,COVID-19,NF-¦ÊB,PKM,Proteasome,TNF-alpha

>  <Form> (500)
free base

>  <CAS> (500)
54952-43-1

>  <URL> (500)
http://selleckchem.com/products/shikonin.html

$$$$
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csChFnd80/07312315042D

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442.50734

>  <Cat> (501)
S8327

>  <Name> (501)
KYA1797K

>  <Synonyms> (501)
N/A

>  <Target> (501)
Wnt/beta-catenin

>  <Form> (501)
potassium salt

>  <CAS> (501)
1956356-56-1

>  <URL> (501)
http://selleckchem.com/products/kya1797k.html

$$$$
AZD8835.cdx
csChFnd80/07312315042D

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M  END
>  <Mol_ID> (502)
3200

>  <Formula> (502)
C22H31N9O3

>  <MolWeight> (502)
469.54004

>  <Cat> (502)
S7966

>  <Name> (502)
AZD8835

>  <Synonyms> (502)
N/A

>  <Target> (502)
PI3K

>  <Form> (502)
free base

>  <CAS> (502)
1620576-64-8

>  <URL> (502)
http://selleckchem.com/products/azd8835.html

$$$$
BMS-911543.cdx
csChFnd80/07312315042D

 32 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (503)
3212

>  <Formula> (503)
C23H28N8O

>  <MolWeight> (503)
432.52142

>  <Cat> (503)
S7144

>  <Name> (503)
BMS-911543

>  <Target> (503)
JAK

>  <Form> (503)
free base

>  <CAS> (503)
1271022-90-2

>  <URL> (503)
http://selleckchem.com/products/bms-911543.html

$$$$
Deguelin.cdx
csChFnd80/07312315042D

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>  <Mol_ID> (504)
3214

>  <Formula> (504)
C23H22O6

>  <MolWeight> (504)
394.41718

>  <Cat> (504)
S8132

>  <Name> (504)
Deguelin

>  <Synonyms> (504)
(-)-Deguelin, (-)-cis-Deguelin

>  <Target> (504)
Akt,PI3K

>  <Form> (504)
free base

>  <CAS> (504)
522-17-8

>  <URL> (504)
http://selleckchem.com/products/deguelin.html

$$$$
Alantolactone.cdx
csChFnd80/07312315042D

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M  END
>  <Mol_ID> (505)
3227

>  <Formula> (505)
C15H20O2

>  <MolWeight> (505)
232.3181

>  <Cat> (505)
S8318

>  <Name> (505)
Alantolactone

>  <Synonyms> (505)
helenin, helenine, Eupatal

>  <Target> (505)
TGF-beta/Smad

>  <Form> (505)
free base

>  <CAS> (505)
546-43-0

>  <URL> (505)
http://selleckchem.com/products/alantolactone.html

$$$$
SKL2001.cdx
csChFnd80/07312315042D

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    6.8414    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1203    1.9618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6950    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2530    1.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5319    1.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6646    0.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9435    1.4548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10  6  1  0  0  0  0
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 21 17  1  0  0  0  0
M  END
>  <Mol_ID> (506)
3229

>  <Formula> (506)
C14H14N4O3

>  <MolWeight> (506)
286.28596

>  <Cat> (506)
S8320

>  <Name> (506)
SKL2001

>  <Synonyms> (506)
N/A

>  <Target> (506)
Wnt/beta-catenin

>  <Form> (506)
free base

>  <CAS> (506)
909089-13-0

>  <URL> (506)
http://selleckchem.com/products/skl2001.html

$$$$
GSK269962.cdx
csChFnd80/07312315042D

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 37 38  2  0  0  0  0
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M  END
>  <Mol_ID> (507)
3239

>  <Formula> (507)
C29H31ClN8O5

>  <MolWeight> (507)
607.06004

>  <Cat> (507)
S7687

>  <Name> (507)
GSK269962A HCl

>  <Synonyms> (507)
GSK269962B, GSK269962, GSK 269962

>  <Target> (507)
ROCK

>  <Form> (507)
hydrochloride

>  <CAS> (507)
2095432-71-4

>  <URL> (507)
http://selleckchem.com/products/gsk269962.html

$$$$
GDC-0084.cdx
csChFnd80/07312315042D

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 13  9  1  0  0  0  0
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M  END
>  <Mol_ID> (508)
3251

>  <Formula> (508)
C18H22N8O2

>  <MolWeight> (508)
382.41968

>  <Cat> (508)
S8163

>  <Name> (508)
Paxalisib (GDC-0084)

>  <Synonyms> (508)
RG7666

>  <Target> (508)
mTOR,PI3K

>  <Form> (508)
free base

>  <CAS> (508)
1382979-44-3

>  <URL> (508)
http://selleckchem.com/products/gdc-0084.html

$$$$
ML-7.cdx
csChFnd80/07312315042D

 22 23  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> (509)
3255

>  <Formula> (509)
C15H18ClIN2O2S

>  <MolWeight> (509)
452.73809

>  <Cat> (509)
S8388

>  <Name> (509)
ML-7 HCl

>  <Synonyms> (509)
N/A

>  <Target> (509)
MLCK,PKA,PKC

>  <Form> (509)
hydrochloride

>  <CAS> (509)
110448-33-4

>  <URL> (509)
http://selleckchem.com/products/ml-7.html

$$$$
CC-115.cdx
csChFnd80/07312315042D

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M  END
>  <Mol_ID> (510)
3258

>  <Formula> (510)
C16H16N8O

>  <MolWeight> (510)
336.35124

>  <Cat> (510)
S7891

>  <Name> (510)
CC-115

>  <Synonyms> (510)
N/A

>  <Target> (510)
DNA-PK,mTOR

>  <Form> (510)
free base

>  <CAS> (510)
1228013-15-7

>  <URL> (510)
http://selleckchem.com/products/cc-115.html

$$$$
CZ415.cdx
csChFnd80/07312315042D

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M  END
>  <Mol_ID> (511)
3259

>  <Formula> (511)
C22H29N5O4S

>  <MolWeight> (511)
459.56176

>  <Cat> (511)
S8298

>  <Name> (511)
CZ415

>  <Synonyms> (511)
N/A

>  <Target> (511)
mTOR

>  <Form> (511)
free base

>  <CAS> (511)
1429639-50-8

>  <URL> (511)
http://selleckchem.com/products/cz415.html

$$$$
XMU-MP-1.cdx
csChFnd80/07312315042D

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>  <Mol_ID> (512)
3265

>  <Formula> (512)
C17H16N6O3S2

>  <MolWeight> (512)
416.47734

>  <Cat> (512)
S8334

>  <Name> (512)
XMU-MP-1

>  <Synonyms> (512)
N/A

>  <Target> (512)
MST

>  <Form> (512)
free base

>  <CAS> (512)
2061980-01-4

>  <URL> (512)
http://selleckchem.com/products/xmu-mp-1.html

$$$$
Y-39983 HCl.cdx
csChFnd80/07312315042D

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M  END
>  <Mol_ID> (513)
3266

>  <Formula> (513)
C16H18Cl2N4O

>  <MolWeight> (513)
353.24632

>  <Cat> (513)
S7935

>  <Name> (513)
Y-39983 HCl

>  <Synonyms> (513)
Y-33075 HCl

>  <Target> (513)
ROCK

>  <Form> (513)
dihydrochloride

>  <CAS> (513)
173897-44-4

>  <URL> (513)
http://selleckchem.com/products/y-39983-hcl.html

$$$$
APR-246 (PRIMA-1MET).cdx
csChFnd80/07312315042D

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>  <Mol_ID> (514)
3267

>  <Formula> (514)
C10H17NO3

>  <MolWeight> (514)
199.24688

>  <Cat> (514)
S7724

>  <Name> (514)
Eprenetapopt (APR-246)

>  <Synonyms> (514)
PRIMA-1MET

>  <Target> (514)
Apoptosis related,Autophagy,p53

>  <Form> (514)
free base

>  <CAS> (514)
5291-32-7

>  <URL> (514)
http://selleckchem.com/products/apr-246-prima-1met.html

$$$$
ZINC00881524 (ROCK inhibitor).cdx
csChFnd80/07312315042D

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 25 26  1  0  0  0  0
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M  END
>  <Mol_ID> (515)
3270

>  <Formula> (515)
C21H20N2O3S

>  <MolWeight> (515)
380.4601

>  <Cat> (515)
S8448

>  <Name> (515)
ZINC00881524 (ROCK inhibitor)

>  <Synonyms> (515)
N/A

>  <Target> (515)
ROCK

>  <Form> (515)
free base

>  <CAS> (515)
557782-81-7

>  <URL> (515)
http://selleckchem.com/products/zinc00881524-rock-inhibitor.html

$$$$
GSK2269557.cdx
csChFnd80/07312315042D

 33 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (516)
3277

>  <Formula> (516)
C26H28N6O

>  <MolWeight> (516)
440.54012

>  <Cat> (516)
S7937

>  <Name> (516)
Nemiralisib

>  <Synonyms> (516)
GSK2269557

>  <Target> (516)
PI3K

>  <Form> (516)
free base

>  <CAS> (516)
1254036-71-9

>  <URL> (516)
http://selleckchem.com/products/gsk2269557.html

$$$$
S4740 Ferulic acid (sodium).cdx
csChFnd80/07312315042D

 15 14  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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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
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 10 13  2  0  0  0  0
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M  END
>  <Mol_ID> (517)
3278

>  <Formula> (517)
C10H9NaO4

>  <MolWeight> (517)
216.16583

>  <Cat> (517)
S4740

>  <Name> (517)
Sodium ferulate

>  <Synonyms> (517)
Ferulic acid sodium salt

>  <Target> (517)
5-HT Receptor

>  <Form> (517)
Sodium salt

>  <CAS> (517)
24276-84-4

>  <URL> (517)
http://selleckchem.com/products/ferulic-acid-sodium.html

$$$$
LY3039478.cdx
csChFnd80/07312315042D

 33 35  0  0  0  0  0  0  0  0999 V2000
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 32 33  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
M  END
>  <Mol_ID> (518)
3280

>  <Formula> (518)
C22H23F3N4O4

>  <MolWeight> (518)
464.4376296

>  <Cat> (518)
S7169

>  <Name> (518)
Crenigacestat (LY3039478)

>  <Target> (518)
Gamma-secretase,Notch

>  <Form> (518)
free base

>  <CAS> (518)
1421438-81-4

>  <URL> (518)
http://selleckchem.com/products/ly3039478.html

$$$$
S4741 Danshensu.cdx
csChFnd80/07312315042D

 14 14  0  0  0  0  0  0  0  0999 V2000
    7.2214    2.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.7957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  9  1  2  0  0  0  0
  2  6  2  0  0  0  0
  4  2  1  0  0  0  0
 12  2  1  0  0  0  0
  8  3  1  0  0  0  0
  3 13  1  6  0  0  0
 14  4  1  0  0  0  0
 10  4  2  0  0  0  0
  6  7  1  0  0  0  0
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 11  7  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (519)
3281

>  <Formula> (519)
C9H10O5

>  <MolWeight> (519)
198.1727

>  <Cat> (519)
S4741

>  <Name> (519)
Danshensu

>  <Synonyms> (519)
Salvianic acid A

>  <Target> (519)
P450 (e.g. CYP17)

>  <Form> (519)
free base

>  <CAS> (519)
76822-21-4

>  <URL> (519)
http://selleckchem.com/products/danshensu.html

$$$$
ARQ 092.cdx
csChFnd80/07312315042D

 34 38  0  0  0  0  0  0  0  0999 V2000
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    7.7855    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2181    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    1.2124    4.7158    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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 20 23  1  0  0  0  0
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 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> (520)
3289

>  <Formula> (520)
C27H25ClN6

>  <MolWeight> (520)
468.9806

>  <Cat> (520)
S8339

>  <Name> (520)
Miransertib (ARQ 092) HCl

>  <Synonyms> (520)
Miransertib

>  <Target> (520)
Akt

>  <Form> (520)
hydrochloride

>  <CAS> (520)
1313883-00-9

>  <URL> (520)
http://selleckchem.com/products/arq-092.html

$$$$
VPS34 inhibitor 1.cdx
csChFnd80/07312315042D

 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
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    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    9.1000    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
    7.2746    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 19  7  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
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 23 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 21  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (521)
3291

>  <Formula> (521)
C21H25N7O

>  <MolWeight> (521)
391.4695

>  <Cat> (521)
S8456

>  <Name> (521)
VPS34 inhibitor 1 (Compound 19)

>  <Synonyms> (521)
PIK-III analogue

>  <Target> (521)
PI3K

>  <Form> (521)
free base

>  <CAS> (521)
1383716-46-8

>  <URL> (521)
http://selleckchem.com/products/vps34-inhibitor-1.html

$$$$
BP-1-102.cdx
csChFnd80/07312315042D

 43 46  0  0  0  0  0  0  0  0999 V2000
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    2.4295    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  0  0  0  0
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 40 33  2  0  0  0  0
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M  END
>  <Mol_ID> (522)
3293

>  <Formula> (522)
C29H27F5N2O6S

>  <MolWeight> (522)
626.591496

>  <Cat> (522)
S7769

>  <Name> (522)
BP-1-102

>  <Synonyms> (522)
N/A

>  <Target> (522)
STAT

>  <Form> (522)
free base

>  <CAS> (522)
1334493-07-0

>  <URL> (522)
http://selleckchem.com/products/bp-1-102.html

$$$$
PNU-74654.cdx
csChFnd80/07312315042D

 24 26  0  0  0  0  0  0  0  0999 V2000
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (523)
3299

>  <Formula> (523)
C19H16N2O3

>  <MolWeight> (523)
320.34194

>  <Cat> (523)
S8429

>  <Name> (523)
PNU-74654

>  <Synonyms> (523)
N/A

>  <Target> (523)
Wnt/beta-catenin

>  <Form> (523)
free base

>  <CAS> (523)
113906-27-7

>  <URL> (523)
http://selleckchem.com/products/pnu-74654.html

$$$$
SH5-07 (SH-5-07).cdx
csChFnd80/07312315042D

 43 46  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (524)
3302

>  <Formula> (524)
C29H28F5N3O5S

>  <MolWeight> (524)
625.606736

>  <Cat> (524)
S7923

>  <Name> (524)
SH5-07 (SH-5-07)

>  <Synonyms> (524)
N/A

>  <Target> (524)
STAT

>  <Form> (524)
free base

>  <CAS> (524)
1456632-41-9

>  <URL> (524)
http://selleckchem.com/products/sh5-07.html

$$$$
AMD3465.cdx
csChFnd80/07312315042D

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M  END
>  <Mol_ID> (525)
3304

>  <Formula> (525)
C24H44Br6N6

>  <MolWeight> (525)
896.07036

>  <Cat> (525)
S2879

>  <Name> (525)
AMD3465 hexahydrobromide

>  <Synonyms> (525)
N/A

>  <Target> (525)
CXCR

>  <Form> (525)
HBr

>  <CAS> (525)
185991-07-5, 185991-24-6 (free base)

>  <URL> (525)
http://selleckchem.com/products/amd3465.html

$$$$
CP21R7 (CP21).cdx
csChFnd80/07312315042D

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M  END
>  <Mol_ID> (526)
3317

>  <Formula> (526)
C19H15N3O2

>  <MolWeight> (526)
317.3413

>  <Cat> (526)
S7954

>  <Name> (526)
CP21R7 (CP21)

>  <Synonyms> (526)
N/A

>  <Target> (526)
GSK-3,Wnt/beta-catenin

>  <Form> (526)
free base

>  <CAS> (526)
125314-13-8

>  <URL> (526)
http://selleckchem.com/products/cp21r7-cp21.html

$$$$
S8291 Atractylenolide I.cdx
csChFnd80/07312315042D

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M  END
>  <Mol_ID> (527)
3319

>  <Formula> (527)
C15H18O2

>  <MolWeight> (527)
230.30222

>  <Cat> (527)
S8291

>  <Name> (527)
Atractylenolide I

>  <Synonyms> (527)
N/A

>  <Target> (527)
Immunology & Inflammation related

>  <Form> (527)
free base

>  <CAS> (527)
73069-13-3

>  <URL> (527)
http://selleckchem.com/products/atractylenolide-i.html

$$$$
Hydroxyfasudil (HA-1100).cdx
csChFnd80/07312315042D

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A   23
xH2O
M  END
>  <Mol_ID> (528)
3322

>  <Formula> (528)
C14H18ClN3O3RS

>  <MolWeight> (528)
343.82902

>  <Cat> (528)
S8208

>  <Name> (528)
Hydroxyfasudil (HA-1100) HCl

>  <Synonyms> (528)
N/A

>  <Target> (528)
ROCK

>  <Form> (528)
hydrochloride

>  <CAS> (528)
155558-32-0 (HCl salt)

>  <URL> (528)
http://selleckchem.com/products/hydroxyfasudil-ha-1100.html

$$$$
TGR-1202.cdx
csChFnd80/07312315042D

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M  END
>  <Mol_ID> (529)
3327

>  <Formula> (529)
C31H24F3N5O3

>  <MolWeight> (529)
571.5491696

>  <Cat> (529)
S8194

>  <Name> (529)
umbralisib (TGR-1202)

>  <Synonyms> (529)
Rp-5264

>  <Target> (529)
PI3K

>  <Form> (529)
free base

>  <CAS> (529)
1532533-67-7

>  <URL> (529)
http://selleckchem.com/products/tgr-1202.html

$$$$
LF3.cdx
csChFnd80/07312315042D

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M  END
>  <Mol_ID> (530)
3336

>  <Formula> (530)
C20H24N4O2S2

>  <MolWeight> (530)
416.56016

>  <Cat> (530)
S8474

>  <Name> (530)
LF3

>  <Synonyms> (530)
N/A

>  <Target> (530)
Wnt/beta-catenin

>  <Form> (530)
free base

>  <CAS> (530)
664969-54-4

>  <URL> (530)
http://selleckchem.com/products/lf3.html

$$$$
Troglitazone (CS-045).cdx
csChFnd80/07312315042D

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M  END
>  <Mol_ID> (531)
3338

>  <Formula> (531)
C24H27NO5S

>  <MolWeight> (531)
441.53988

>  <Cat> (531)
S8432

>  <Name> (531)
Troglitazone (CS-045)

>  <Synonyms> (531)
Rezulin, Romglizone, Prelay, Romozin

>  <Target> (531)
Apoptosis related,Autophagy,Ferroptosis,PPAR

>  <Form> (531)
free base

>  <CAS> (531)
97322-87-7

>  <URL> (531)
http://selleckchem.com/products/troglitazone-cs-045.html

$$$$
GSK180736A.cdx
csChFnd80/07312315042D

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M  END
>  <Mol_ID> (532)
3340

>  <Formula> (532)
C19H16FN5O2

>  <MolWeight> (532)
365.3610432

>  <Cat> (532)
S8489

>  <Name> (532)
GSK180736A (GSK180736)

>  <Synonyms> (532)
N/A

>  <Target> (532)
GRK

>  <Form> (532)
free base

>  <CAS> (532)
817194-38-0

>  <URL> (532)
http://selleckchem.com/products/gsk180736a.html

$$$$
BIX01294 3HCl.cdx
csChFnd80/07312315042D

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M  END
>  <Mol_ID> (533)
3345

>  <Formula> (533)
C28H41Cl3N6O2

>  <MolWeight> (533)
600.02314

>  <Cat> (533)
S8006

>  <Name> (533)
BIX 01294

>  <Synonyms> (533)
N/A

>  <Target> (533)
Autophagy,G9a/GLP,Histone Methyltransferase,NSD

>  <Form> (533)
trihydrochloride

>  <CAS> (533)
1392399-03-9

>  <URL> (533)
http://selleckchem.com/products/bix-01294.html

$$$$
GDC-0326.cdx
csChFnd80/07312315042D

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    7.1567    5.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1291    7.1385    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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M  END
>  <Mol_ID> (534)
3366

>  <Formula> (534)
C19H22N6O3

>  <MolWeight> (534)
382.41638

>  <Cat> (534)
S8157

>  <Name> (534)
GDC-0326

>  <Synonyms> (534)
N/A

>  <Target> (534)
PI3K

>  <Form> (534)
free base

>  <CAS> (534)
1282514-88-8

>  <URL> (534)
http://selleckchem.com/products/gdc-0326.html

$$$$
Sitravatinib (MGCD516 ).cdx
csChFnd80/07312315042D

 45 50  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (535)
3372

>  <Formula> (535)
C33H29F2N5O4S

>  <MolWeight> (535)
629.6762664

>  <Cat> (535)
S8573

>  <Name> (535)
Sitravatinib (MGCD516)

>  <Synonyms> (535)
MG-516

>  <Target> (535)
Axl,c-Kit,Ephrin receptor,Trk receptor,VEGFR

>  <Form> (535)
free base

>  <CAS> (535)
1123837-84-2

>  <URL> (535)
http://selleckchem.com/products/sitravatinib-mgcd516.html

$$$$
3BDO.cdx
csChFnd80/07312315042D

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  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (536)
3374

>  <Formula> (536)
C18H17NO5

>  <MolWeight> (536)
327.33128

>  <Cat> (536)
S8317

>  <Name> (536)
3BDO

>  <Synonyms> (536)
3-benzyl-5-((2-nitrophenoxy) methyl)-dihydrofuran-2(3H)-one

>  <Target> (536)
Apoptosis related,Autophagy,FKBP,mTOR

>  <Form> (536)
free base

>  <CAS> (536)
890405-51-3

>  <URL> (536)
http://selleckchem.com/products/3bdo.html

$$$$
Amcasertib (BBI503).cdx
csChFnd80/07312315042D

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M  END
>  <Mol_ID> (537)
3378

>  <Formula> (537)
C31H33N5O2S

>  <MolWeight> (537)
539.69102

>  <Cat> (537)
S8572

>  <Name> (537)
Amcasertib (BBI503)

>  <Synonyms> (537)
N/A

>  <Target> (537)
Stemness kinase

>  <Form> (537)
free base

>  <CAS> (537)
1129403-56-0

>  <URL> (537)
http://selleckchem.com/products/amcasertib-bbi503.html

$$$$
SF2523.cdx
csChFnd80/07312315042D

 26 30  0  0  0  0  0  0  0  0999 V2000
    3.5661    8.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7786    6.0989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9910    8.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786    8.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2347    8.6316    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    7.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2347    6.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786   10.2989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (538)
3379

>  <Formula> (538)
C19H17NO5S

>  <MolWeight> (538)
371.40698

>  <Cat> (538)
S8589

>  <Name> (538)
SF2523

>  <Synonyms> (538)
N/A

>  <Target> (538)
DNA-PK,Epigenetic Reader Domain,mTOR,PI3K

>  <Form> (538)
free base

>  <CAS> (538)
1174428-47-7

>  <URL> (538)
http://selleckchem.com/products/sf2523.html

$$$$
IPI-549.cdx
csChFnd80/07312315042D

 40 45  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (539)
3380

>  <Formula> (539)
C30H24N8O2

>  <MolWeight> (539)
528.56396

>  <Cat> (539)
S8330

>  <Name> (539)
Eganelisib (IPI-549)

>  <Synonyms> (539)
N/A

>  <Target> (539)
PI3K

>  <Form> (539)
free base

>  <CAS> (539)
1693758-51-8

>  <URL> (539)
http://selleckchem.com/products/ipi-549.html

$$$$
Tofogliflozin(CSG 452).cdx
csChFnd80/07312315042D

 29 31  0  0  0  0  0  0  0  0999 V2000
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    7.3604    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1480    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041    6.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812    5.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041    3.9944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2347    3.7034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    2.3719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7388    1.3315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1082    1.6226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5408    2.9540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4326    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450    0.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9102    3.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5728    3.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7853    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977    3.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2102    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2102    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7853    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4226    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6350    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9680    0.7201    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
  9  8  1  6  0  0  0
  9  2  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  1  0  0  0
 15 16  1  0  0  0  0
 12 17  1  6  0  0  0
 13 18  1  1  0  0  0
 14 19  1  6  0  0  0
  4 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
M  END
>  <Mol_ID> (540)
3390

>  <Formula> (540)
C22H28O7

>  <MolWeight> (540)
404.45352

>  <Cat> (540)
S8558

>  <Name> (540)
Tofogliflozin(CSG 452)

>  <Synonyms> (540)
N/A

>  <Target> (540)
SGLT

>  <Form> (540)
hydrate

>  <CAS> (540)
1201913-82-7

>  <URL> (540)
http://selleckchem.com/products/tofogliflozin-csg-452.html

$$$$
TAK-117 (INK-1117,MLN-1117 ).cdx
csChFnd80/07312315042D

 27 31  0  0  0  0  0  0  0  0999 V2000
    5.8723    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0848    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0848    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7179    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5096    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    4.1552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450    4.9045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    3.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    3.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7221    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9345    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9345    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7221    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5096    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2660    2.3674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0889    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2660    4.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4889    3.5000    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  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 10 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 10  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (541)
3392

>  <Formula> (541)
C19H17N5O3

>  <MolWeight> (541)
363.36998

>  <Cat> (541)
S8581

>  <Name> (541)
Serabelisib (TAK-117)

>  <Synonyms> (541)
INK-1117, MLN-1117

>  <Target> (541)
PI3K

>  <Form> (541)
free base

>  <CAS> (541)
1268454-23-4

>  <URL> (541)
http://selleckchem.com/products/tak-117-ink-1117-mln-1117.html

$$$$
Sodium dichloroacetate(DCA).cdx
csChFnd80/07312315042D

  7  6  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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 Na  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
  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  7  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (542)
3394

>  <Formula> (542)
C2HCl2NaO2

>  <MolWeight> (542)
150.92391

>  <Cat> (542)
S8615

>  <Name> (542)
Sodium dichloroacetate (DCA)

>  <Synonyms> (542)
Dichloroacetic acid, bichloroacetic acid, BCA

>  <Target> (542)
Apoptosis related,Dehydrogenase,NKCC,ROS

>  <Form> (542)
sodium salt

>  <CAS> (542)
2156-56-1

>  <URL> (542)
http://selleckchem.com/products/sodium-dichloroacetate-dca.html

$$$$
HJC0152.cdx
csChFnd80/07312315042D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.0751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.1751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.5751    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.6751    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.8751    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1244    8.2751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.1751    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1138    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  3 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (543)
3396

>  <Formula> (543)
C15H14Cl3N3O4

>  <MolWeight> (543)
406.64836

>  <Cat> (543)
S8561

>  <Name> (543)
HJC0152

>  <Synonyms> (543)
N/A

>  <Target> (543)
STAT

>  <Form> (543)
hydrochloride

>  <CAS> (543)
1420290-99-8

>  <URL> (543)
http://selleckchem.com/products/hjc0152.html

$$$$
Autophinib.cdx
csChFnd80/07312315042D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.3451    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1948    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1948    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    9.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7699   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1948   10.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1326    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    7.7544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    8.8870    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
  1  8  1  0  0  0  0
  5  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
 13 16  1  0  0  0  0
  8 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  1  0  0  0  0
 23 19  2  0  0  0  0
 21 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (544)
3397

>  <Formula> (544)
C14H11ClN6O3

>  <MolWeight> (544)
346.72854

>  <Cat> (544)
S8596

>  <Name> (544)
Autophinib

>  <Synonyms> (544)
N/A

>  <Target> (544)
Autophagy,PI3K

>  <Form> (544)
free base

>  <CAS> (544)
1644443-47-9

>  <URL> (544)
http://selleckchem.com/products/autophinib.html

$$$$
LW 6.cdx
csChFnd80/07312315042D

 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
    6.3683    1.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0669    2.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    3.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655    3.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669    2.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8669    2.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    2.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1672    3.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5655    3.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2666    4.8463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2643    2.4214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6669    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3690    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7683    1.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (545)
3399

>  <Formula> (545)
C26H29NO5

>  <MolWeight> (545)
435.51216

>  <Cat> (545)
S8441

>  <Name> (545)
LW 6

>  <Synonyms> (545)
CAY10585, AC1-001

>  <Target> (545)
HIF

>  <Form> (545)
free base

>  <CAS> (545)
934593-90-5

>  <URL> (545)
http://selleckchem.com/products/lw-6.html

$$$$
LY3214996.cdx
csChFnd80/07312315042D

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>  <Mol_ID> (546)
3414

>  <Formula> (546)
C22H27N7O2S

>  <MolWeight> (546)
453.56048

>  <Cat> (546)
S8534

>  <Name> (546)
Temuterkib (LY3214996)

>  <Synonyms> (546)
N/A

>  <Target> (546)
ERK

>  <Form> (546)
free base

>  <CAS> (546)
1951483-29-6

>  <URL> (546)
http://selleckchem.com/products/ly3214996.html

$$$$
S3620 ¦Â-Glycerophosphate (sodium salt hydrate).cdx
csChFnd80/07312315042D

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M  END
>  <Mol_ID> (547)
3419

>  <Formula> (547)
C3H17Na2O11P

>  <MolWeight> (547)
306.113781

>  <Cat> (547)
S3620

>  <Name> (547)
¦Â-Glycerophosphate sodium salt hydrate

>  <Synonyms> (547)
N/A

>  <Target> (547)
phosphatase

>  <Form> (547)
sodium salt hydrate

>  <CAS> (547)
13408-09-8

>  <URL> (547)
http://selleckchem.com/products/beta-glycerophosphate-sodium-salt-hydrate.html

$$$$
Reparixin(Repertaxin).cdx
csChFnd80/07312315042D

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M  END
>  <Mol_ID> (548)
3422

>  <Formula> (548)
C14H21NO3S

>  <MolWeight> (548)
283.38644

>  <Cat> (548)
S8640

>  <Name> (548)
Reparixin (Repertaxin)

>  <Synonyms> (548)
DF 1681Y

>  <Target> (548)
CXCR

>  <Form> (548)
free base

>  <CAS> (548)
266359-83-5

>  <URL> (548)
http://selleckchem.com/products/reparixin-repertaxin.html

$$$$
Diphenyleneiodonium chloride (DPI).cdx
csChFnd80/07312315042D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (549)
3433

>  <Formula> (549)
C12H8ClI

>  <MolWeight> (549)
314.54939

>  <Cat> (549)
S8639

>  <Name> (549)
Diphenyleneiodonium chloride (DPI)

>  <Synonyms> (549)
N/A

>  <Target> (549)
NADPH-oxidase,NOS,ROS,TRP Channel

>  <Form> (549)
chloride

>  <CAS> (549)
4673-26-1

>  <URL> (549)
http://selleckchem.com/products/diphenyleneiodonium-chloride-dpi.html

$$$$
LYN-1604.cdx
csChFnd80/07312315042D

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M  END
>  <Mol_ID> (550)
3434

>  <Formula> (550)
C33H45Cl4N3O2

>  <MolWeight> (550)
657.5413

>  <Cat> (550)
S8597

>  <Name> (550)
LYN-1604

>  <Synonyms> (550)
N/A

>  <Target> (550)
Autophagy,ULK

>  <Form> (550)
dihydrochloride

>  <CAS> (550)
2088939-99-3

>  <URL> (550)
http://selleckchem.com/products/lyn-1604.html

$$$$
GNF-6231.cdx
csChFnd80/07312315042D

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M  END
>  <Mol_ID> (551)
3435

>  <Formula> (551)
C24H25FN6O2

>  <MolWeight> (551)
448.4927032

>  <Cat> (551)
S8644

>  <Name> (551)
GNF-6231

>  <Synonyms> (551)
N/A

>  <Target> (551)
PORCN

>  <Form> (551)
free base

>  <CAS> (551)
1243245-18-2

>  <URL> (551)
http://selleckchem.com/products/gnf-6231.html

$$$$
COTI-2.cdx
csChFnd80/07312315042D

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M  END
>  <Mol_ID> (552)
3440

>  <Formula> (552)
C19H22N6S

>  <MolWeight> (552)
366.48318

>  <Cat> (552)
S8580

>  <Name> (552)
COTI-2

>  <Synonyms> (552)
N/A

>  <Target> (552)
p53

>  <Form> (552)
free base

>  <CAS> (552)
1039455-84-9

>  <URL> (552)
http://selleckchem.com/products/coti-2.html

$$$$
iCRT3.cdx
csChFnd80/07312315042D

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M  END
>  <Mol_ID> (553)
3450

>  <Formula> (553)
C23H26N2O2S

>  <MolWeight> (553)
394.52974

>  <Cat> (553)
S8647

>  <Name> (553)
iCRT3

>  <Synonyms> (553)
N/A

>  <Target> (553)
Wnt/beta-catenin

>  <Form> (553)
free base

>  <CAS> (553)
901751-47-1

>  <URL> (553)
http://selleckchem.com/products/icrt3.html

$$$$
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   10.9119   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  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
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 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
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 29 12  1  0  0  0  0
 28 30  1  0  0  0  0
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 32 33  2  0  0  0  0
 33 29  1  0  0  0  0
 25 34  1  0  0  0  0
M  END
>  <Mol_ID> (554)
3451

>  <Formula> (554)
C27H21NO5S

>  <MolWeight> (554)
471.52434

>  <Cat> (554)
S8605

>  <Name> (554)
C188-9

>  <Synonyms> (554)
TTI 101

>  <Target> (554)
STAT

>  <Form> (554)
free base

>  <CAS> (554)
432001-19-9

>  <URL> (554)
http://selleckchem.com/products/c188-9.html

$$$$
S3852 L-Theanine.cdx
csChFnd80/07312315042D

 12 11  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
    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
    7.2746    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2746    0.0000    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
    9.6995    1.4000    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
    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
  2  4  1  0  0  0  0
  3  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  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
M  END
>  <Mol_ID> (555)
3466

>  <Formula> (555)
C7H14N2O3

>  <MolWeight> (555)
174.19766

>  <Cat> (555)
S3852

>  <Name> (555)
L-Theanine

>  <Synonyms> (555)
N/A

>  <Target> (555)
Others

>  <Form> (555)
free base

>  <CAS> (555)
3081-61-6

>  <URL> (555)
http://selleckchem.com/products/l-theanine.html

$$$$
S5144 Neferine.cdx
csChFnd80/07312315042D

 46 51  0  0  0  0  0  0  0  0999 V2000
    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
    2.4249    6.3000    0.0000 C   0  0  1  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
    0.0000    4.9000    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
    1.2124    7.0000    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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    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
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    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
    1.2124    0.0000    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
    4.8497   10.5000    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
    7.2746    2.1000    0.0000 C   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
    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
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  1  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    8.4000    0.0000 N   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
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    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
   10.9119    8.4000    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
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   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
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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  6  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
  8 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  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 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  2  0  0  0  0
 26 30  1  0  0  0  0
 28 31  1  0  0  0  0
 32 29  1  6  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 36 41  2  0  0  0  0
 37 40  1  0  0  0  0
 39 42  2  0  0  0  0
 41 43  1  0  0  0  0
 41 42  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END
>  <Mol_ID> (556)
3468

>  <Formula> (556)
C38H44N2O6

>  <MolWeight> (556)
624.76576

>  <Cat> (556)
S5144

>  <Name> (556)
Neferine

>  <Synonyms> (556)
(R)-1,2-Dimethoxyaporphine

>  <Target> (556)
Akt,Apoptosis related,Autophagy,HIV,NF-¦ÊB,Nrf2

>  <Form> (556)
free base

>  <CAS> (556)
2292-16-2

>  <URL> (556)
http://selleckchem.com/products/neferine.html

$$$$
CA3.cdx
csChFnd80/07312315042D

 33 37  0  0  0  0  0  0  0  0999 V2000
    5.8585    5.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4262    3.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3633    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7326    2.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1649    4.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    5.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8654    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9978    2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5649    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3673    2.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3039    3.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8709    5.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5014    5.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    3.3797    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    3.0174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    4.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4192    2.0274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6733    3.3820    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0256    3.0197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0357    4.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3110    2.0297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    4.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    3.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3880    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7403    1.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7302    2.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3679    3.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0156    4.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8657    0.6997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0784    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  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  2  0  0  0  0
 13  9  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 15  1  0  0  0  0
 19 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 19  1  0  0  0  0
  7 32  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (557)
3475

>  <Formula> (557)
C23H27N3O5S2

>  <MolWeight> (557)
489.60758

>  <Cat> (557)
S8661

>  <Name> (557)
CA3 (CIL56)

>  <Synonyms> (557)
N/A

>  <Target> (557)
Ferroptosis,ROS,TEAD,YAP

>  <Form> (557)
free base

>  <CAS> (557)
300802-28-2

>  <URL> (557)
http://selleckchem.com/products/ca3.html

$$$$
S4786 S-Methyl-L-cysteine.cdx
csChFnd80/07312315042D

  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> (558)
3487

>  <Formula> (558)
C4H9NO2S

>  <MolWeight> (558)
135.18476

>  <Cat> (558)
S4786

>  <Name> (558)
S-Methyl-L-cysteine

>  <Synonyms> (558)
S-Methylcysteine

>  <Target> (558)
Others

>  <Form> (558)
free base

>  <CAS> (558)
1187-84-4

>  <URL> (558)
http://selleckchem.com/products/s-methyl-l-cysteine.html

$$$$
S4770 Creatine phosphate disodium salt.cdx
csChFnd80/07312315042D

 15 12  0  0  0  0  0  0  0  0999 V2000
    7.1740    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5989    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8113    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5989    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9616    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1740    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9616    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7492    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367    0.8876    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3243    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2367    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4375    0.9252    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8210    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  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
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
>  <Mol_ID> (559)
3489

>  <Formula> (559)
C4H8N3Na2O5P

>  <MolWeight> (559)
255.076721

>  <Cat> (559)
S4770

>  <Name> (559)
Creatine phosphate disodium salt

>  <Synonyms> (559)
Phosphocreatine disodium salt

>  <Target> (559)
Others

>  <Form> (559)
disodium salt

>  <CAS> (559)
922-32-7

>  <URL> (559)
http://selleckchem.com/products/creatine-phosphate-disodium-salt.html

$$$$
S5115 Sodium L-ascorbyl-2-phosphate.cdx
csChFnd80/07312315042D

 20 17  0  0  0  0  0  0  0  0999 V2000
    4.7611    3.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521    3.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131    5.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5731    2.5453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282    5.0829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5143    2.5760    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0767    5.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5423    5.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9921    1.2735    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080    5.5489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7231    1.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2700    0.6897    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3514    6.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444    4.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312    7.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5820    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.9024    0.0211    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.6829    0.6064    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.5646    6.4399    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  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  7  1  0  0  0  0
  9 11  2  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
 10 15  1  1  0  0  0
 14 16  1  0  0  0  0
  5 20  1  6  0  0  0
M  END
>  <Mol_ID> (560)
3503

>  <Formula> (560)
C6H6Na3O9P

>  <MolWeight> (560)
322.049511

>  <Cat> (560)
S5115

>  <Name> (560)
Sodium L-ascorbyl-2-phosphate

>  <Synonyms> (560)
Sodium ascorbyl monophosphate, Sodium ascorbyl phosphate

>  <Target> (560)
c-Met

>  <Form> (560)
sodium salt

>  <CAS> (560)
66170-10-3

>  <URL> (560)
http://selleckchem.com/products/sodium-l-ascorbyl-2-phosphate.html

$$$$
PF-06651600.cdx
csChFnd80/07312315042D

 21 23  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    0.7000    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 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
    8.6061    0.2674    0.0000 N   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 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  2  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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  1  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
    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 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    2.8000    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
    0.0000    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
  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
 11 10  1  1  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
 14 17  1  1  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  2  0  0  0  0
M  END
>  <Mol_ID> (561)
3506

>  <Formula> (561)
C15H19N5O

>  <MolWeight> (561)
285.34426

>  <Cat> (561)
S8538

>  <Name> (561)
Ritlecitinib (PF-06651600)

>  <Synonyms> (561)
N/A

>  <Target> (561)
JAK

>  <Form> (561)
free base

>  <CAS> (561)
1792180-81-4

>  <URL> (561)
http://selleckchem.com/products/pf-06651600.html

$$$$
NGP 555.cdx
csChFnd80/07312315042D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.8205    4.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    4.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    4.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    1.9912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    0.5912    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    4.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    0.3078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    0.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7368    4.2218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6736    5.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9736    6.4746    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6042    6.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0659    5.1159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6353    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8124    2.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3819    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7742    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5971    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0277    3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8506    4.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3436    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5590    0.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1666    0.4390    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
  3  8  1  0  0  0  0
  5  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  7  1  0  0  0  0
 11 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  9  2  0  0  0  0
 16 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
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (562)
3525

>  <Formula> (562)
C23H23FN4S

>  <MolWeight> (562)
406.5189232

>  <Cat> (562)
S8603

>  <Name> (562)
NGP 555

>  <Synonyms> (562)
N/A

>  <Target> (562)
Secretase

>  <Form> (562)
free base

>  <CAS> (562)
1304630-27-0

>  <URL> (562)
http://selleckchem.com/products/npg-555.html

$$$$
S3989 L-Hisidine.cdx
csChFnd80/07312315042D

 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> (563)
3526

>  <Formula> (563)
C6H9N3O2

>  <MolWeight> (563)
155.15456

>  <Cat> (563)
S3989

>  <Name> (563)
L-?Histidine

>  <Synonyms> (563)
Glyoxaline-5-alanine

>  <Target> (563)
Others

>  <Form> (563)
free base

>  <CAS> (563)
71-00-1

>  <URL> (563)
https://www.selleckchem.com/products/l-histidine.html

$$$$
2-D08.cdx
csChFnd80/07312315042D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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 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
    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
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 O   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
  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
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (564)
3531

>  <Formula> (564)
C15H10O5

>  <MolWeight> (564)
270.2369

>  <Cat> (564)
S8696

>  <Name> (564)
2-D08

>  <Synonyms> (564)
2',3',4'-trihydroxy flavone

>  <Target> (564)
SUMO

>  <Form> (564)
free base

>  <CAS> (564)
144707-18-6

>  <URL> (564)
http://selleckchem.com/products/2-d08.html

$$$$
IWP-O1.cdx
csChFnd80/07312315042D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.6082    2.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892    0.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7842    0.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0032    1.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9152    2.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1334    4.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3809    4.7791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1618    6.1618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7791    6.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1435    5.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6239    4.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8322    4.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (565)
3562

>  <Formula> (565)
C26H20N6O

>  <MolWeight> (565)
432.4766

>  <Cat> (565)
S8645

>  <Name> (565)
IWP-O1

>  <Synonyms> (565)
N/A

>  <Target> (565)
PORCN

>  <Form> (565)
free base

>  <CAS> (565)
2074607-48-8

>  <URL> (565)
http://selleckchem.com/products/iwp-O1.html

$$$$
S5077 Regorafenib Monohydrate.cdx
csChFnd80/07312315042D

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M  END
>  <Mol_ID> (566)
3571

>  <Formula> (566)
C21H17ClF4N4O4

>  <MolWeight> (566)
500.8306928

>  <Cat> (566)
S5077

>  <Name> (566)
Regorafenib (BAY-734506) Monohydrate

>  <Synonyms> (566)
Fluoro-sorafenib, Resihance, Stivarga, regorafaenib monohydrate

>  <Target> (566)
c-Kit,c-RET,PDGFR,Raf,VEGFR

>  <Form> (566)
monohydrate

>  <CAS> (566)
1019206-88-2

>  <URL> (566)
http://selleckchem.com/products/regorafenib-monohydrate.html

$$$$
S4862 Squalene.cdx
csChFnd80/07312315042D

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M  END
>  <Mol_ID> (567)
3590

>  <Formula> (567)
C30H50

>  <MolWeight> (567)
410.718

>  <Cat> (567)
S4862

>  <Name> (567)
Squalene

>  <Synonyms> (567)
Spinacene, Supraene, trans-Squalene

>  <Target> (567)
Fungal

>  <Form> (567)
free base

>  <CAS> (567)
111-02-4

>  <URL> (567)
http://selleckchem.com/products/squalene.html

$$$$
S4970 Nerol.cdx
csChFnd80/07312315042D

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M  END
>  <Mol_ID> (568)
3595

>  <Formula> (568)
C10H18O

>  <MolWeight> (568)
154.24932

>  <Cat> (568)
S4970

>  <Name> (568)
Nerol

>  <Synonyms> (568)
Cis-Geraniol, Neryl alcohol

>  <Target> (568)
Fungal,ROS

>  <Form> (568)
free base

>  <CAS> (568)
106-25-2

>  <URL> (568)
http://selleckchem.com/products/nerol.html

$$$$
Tenalisib (RP6530).cdx
csChFnd80/07312315042D

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M  END
>  <Mol_ID> (569)
3604

>  <Formula> (569)
C23H18FN5O2

>  <MolWeight> (569)
415.4197232

>  <Cat> (569)
S8672

>  <Name> (569)
Tenalisib (RP6530)

>  <Synonyms> (569)
N/A

>  <Target> (569)
PI3K

>  <Form> (569)
free base

>  <CAS> (569)
1639417-53-0

>  <URL> (569)
http://selleckchem.com/products/tenalisib-rp6530.html

$$$$
AS1517499.cdx
csChFnd80/07312315042D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (570)
3605

>  <Formula> (570)
C20H20ClN5O2

>  <MolWeight> (570)
397.8581

>  <Cat> (570)
S8685

>  <Name> (570)
AS1517499

>  <Synonyms> (570)
N/A

>  <Target> (570)
STAT

>  <Form> (570)
free base

>  <CAS> (570)
919486-40-1

>  <URL> (570)
http://selleckchem.com/products/as1517499.html

$$$$
S3880 Schisantherin A.cdx
csChFnd80/07312315042D

 39 43  0  0  0  0  0  0  0  0999 V2000
    5.3900    4.7951    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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  3  8  1  0  0  0  0
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  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  2  0  0  0  0
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 10 18  1  0  0  0  0
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 20 28  1  0  0  0  0
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 24 30  1  0  0  0  0
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M  END
>  <Mol_ID> (571)
3634

>  <Formula> (571)
C30H32O9

>  <MolWeight> (571)
536.56968

>  <Cat> (571)
S3880

>  <Name> (571)
Schisantherin A

>  <Synonyms> (571)
Gomisin C, Schisanwilsonin H, Arisanschinin K

>  <Target> (571)
NF-¦ÊB

>  <Form> (571)
free base

>  <CAS> (571)
58546-56-8

>  <URL> (571)
http://selleckchem.com/products/schisantherin-a.html

$$$$
S5060 Metadoxine.cdx
csChFnd80/07312315042D

 21 21  0  0  0  0  0  0  0  0999 V2000
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    4.8513    2.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4262    2.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0637    2.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2099    3.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9975    2.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2503    2.6678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6150    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9761    4.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7229    3.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6810    1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2887    1.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6015    1.9714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  8  1  1  0  0  0  0
  5  2  2  0  0  0  0
  7  2  1  0  0  0  0
  6  3  2  0  0  0  0
  3  5  1  0  0  0  0
  9  4  1  0  0  0  0
  6  4  1  0  0  0  0
 12  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 14 13  1  0  0  0  0
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 15 16  1  6  0  0  0
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 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (572)
3645

>  <Formula> (572)
C13H18N2O6

>  <MolWeight> (572)
298.29182

>  <Cat> (572)
S5060

>  <Name> (572)
Metadoxine

>  <Synonyms> (572)
Metadoxil, Metasin, pyridoxine-pyrrolidone carboxylat

>  <Target> (572)
5-HT Receptor

>  <Form> (572)
salt

>  <CAS> (572)
74536-44-0

>  <URL> (572)
http://selleckchem.com/products/metadoxine.html

$$$$
S5312  Urolithin A.cdx
csChFnd80/07312315042D

 17 19  0  0  0  0  0  0  0  0999 V2000
    6.0494    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0327    6.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2490    5.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2576    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    3.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (573)
3661

>  <Formula> (573)
C13H8O4

>  <MolWeight> (573)
228.20022

>  <Cat> (573)
S5312

>  <Name> (573)
Urolithin A

>  <Synonyms> (573)
3,8-Dihydroxy Urolithin; 2',7-Dihydroxy-3,4-benzocoumarin

>  <Target> (573)
Mitophagy

>  <Form> (573)
free base

>  <CAS> (573)
1143-70-0

>  <URL> (573)
http://selleckchem.com/products/urolithin-a.html

$$$$
S5313 SC66.cdx
csChFnd80/07312315042D

 21 23  0  0  0  0  0  0  0  0999 V2000
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    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    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> (574)
3678

>  <Formula> (574)
C18H16N2O

>  <MolWeight> (574)
276.33244

>  <Cat> (574)
S5313

>  <Name> (574)
SC66

>  <Synonyms> (574)
N/A

>  <Target> (574)
Akt

>  <Form> (574)
free base

>  <CAS> (574)
871361-88-5

>  <URL> (574)
http://selleckchem.com/products/sc66.html

$$$$
S5314 HTHQ.cdx
csChFnd80/07312315042D

 17 17  0  0  0  0  0  0  0  0999 V2000
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    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (575)
3679

>  <Formula> (575)
C15H24O2

>  <MolWeight> (575)
236.34986

>  <Cat> (575)
S5314

>  <Name> (575)
HTHQ (1-O-Hexyl-2,3,5-trimethylhydroquinone)

>  <Synonyms> (575)
N/A

>  <Target> (575)
ROS

>  <CAS> (575)
148081-72-5

>  <URL> (575)
http://selleckchem.com/products/hthq-1-o-hexyl-2-3-5-trimethylhydroquinone.html

$$$$
S5343 Vanillic acid.cdx
csChFnd80/07312315042D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4183    2.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    2.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    2.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140    0.6931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    4.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    4.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    4.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368    4.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0337    4.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361    6.2820    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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  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (576)
3713

>  <Formula> (576)
C8H8O4

>  <MolWeight> (576)
168.14672

>  <Cat> (576)
S5343

>  <Name> (576)
Vanillic acid

>  <Synonyms> (576)
4-hydroxy-3-methoxybenzoic acid

>  <Target> (576)
NF-¦ÊB

>  <Form> (576)
free base

>  <CAS> (576)
121-34-6

>  <URL> (576)
http://selleckchem.com/products/vanillic-acid.html

$$$$
bpV (HOpic).cdx
csChFnd80/07312315042D

 18 19  0  0  0  0  0  0  0  0999 V2000
   13.5013    3.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    1.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2576    1.3197    0.0000 V   0  1  0  0  0  0  0  0  0  0  0  0
   18.0805    2.4523    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.2576    3.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    4.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5740    1.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7903    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   18.5711    0.8351    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7222   22.7687    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   22.7687    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  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
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  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (577)
3735

>  <Formula> (577)
C6H4K2NO8V

>  <MolWeight> (577)
347.23596

>  <Cat> (577)
S8651

>  <Name> (577)
bpV (HOpic)

>  <Synonyms> (577)
Bisperoxovanadium (HOpic)

>  <Target> (577)
PTEN

>  <Form> (577)
potassium

>  <CAS> (577)
722494-26-0

>  <URL> (577)
http://selleckchem.com/products/bpv-hopic.html

$$$$
DCC-2618.cdx
csChFnd80/07312315042D

 36 40  0  0  0  0  0  0  0  0999 V2000
    4.8205    3.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6081    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0951    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4324    5.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0923    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 14  9  1  0  0  0  0
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 31 19  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35  7  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (578)
3738

>  <Formula> (578)
C26H21F2N5O3

>  <MolWeight> (578)
489.4734464

>  <Cat> (578)
S8721

>  <Name> (578)
PDGFR inhibitor 1

>  <Synonyms> (578)
N/A

>  <Target> (578)
c-Kit,CSF-1R,PDGFR,VEGFR

>  <CAS> (578)
1225278-16-9

>  <URL> (578)
https://www.selleckchem.com/products/pdgfr-inhibitor-1.html

$$$$
PK11007.cdx
csChFnd80/07312315042D

 14 14  0  0  0  0  0  0  0  0999 V2000
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    0.5124    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
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  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
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  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <Mol_ID> (579)
3741

>  <Formula> (579)
C6H5ClN2O4S

>  <MolWeight> (579)
236.6329

>  <Cat> (579)
S8728

>  <Name> (579)
PK11000

>  <Synonyms> (579)
N/A

>  <Target> (579)
p53

>  <Form> (579)
free base

>  <CAS> (579)
38275-34-2

>  <URL> (579)
https://www.selleckchem.com/products/pk11000.html

$$$$
S3792 Guggulsterone E&Z.cdx
csChFnd80/07312315042D

 26 29  0  0  0  0  0  0  0  0999 V2000
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    4.8497    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    1.4077    0.0000 H   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
    9.0387    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    6.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 10 19  1  6  0  0  0
 12 20  1  1  0  0  0
  9 21  1  1  0  0  0
 11 22  1  6  0  0  0
  5 23  1  1  0  0  0
 17 24  2  0  0  0  0
 24 25  1  4  0  0  0
 16 26  2  0  0  0  0
M  END
>  <Mol_ID> (580)
3743

>  <Formula> (580)
C21H28O2

>  <MolWeight> (580)
312.44582

>  <Cat> (580)
S3792

>  <Name> (580)
Guggulsterone E&Z

>  <Synonyms> (580)
N/A

>  <Target> (580)
FXR

>  <Form> (580)
free base

>  <CAS> (580)
95975-55-6

>  <URL> (580)
http://selleckchem.com/products/guggulsterone.html

$$$$
S5137 O-Phospho-L-serine.cdx
csChFnd80/07312315042D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 P   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
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.3124    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  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
    4.8497    0.0000    0.0000 N   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  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (581)
3758

>  <Formula> (581)
C3H8NO6P

>  <MolWeight> (581)
185.072481

>  <Cat> (581)
S5137

>  <Name> (581)
O-Phospho-L-serine

>  <Synonyms> (581)
Dexfosfoserine

>  <Target> (581)
GluR

>  <Form> (581)
free base

>  <CAS> (581)
407-41-0

>  <URL> (581)
http://selleckchem.com/products/o-phospho-l-serine.html

$$$$
S5325 Nitisinone.cdx
csChFnd80/07312315042D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    3.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    3.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.5125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1869    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7869    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.4126    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2748    6.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    6.1126    0.0000 O   0  5  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  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  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
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (582)
3762

>  <Formula> (582)
C14H10F3NO5

>  <MolWeight> (582)
329.2281096

>  <Cat> (582)
S5325

>  <Name> (582)
Nitisinone

>  <Synonyms> (582)
NTBC, Nitisone, SC0735

>  <Target> (582)
Others

>  <Form> (582)
free base

>  <CAS> (582)
104206-65-7

>  <URL> (582)
http://selleckchem.com/products/nitisinone.html

$$$$
S5364 DY131.cdx
csChFnd80/07312315042D

 23 24  0  0  0  0  0  0  0  0999 V2000
   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 N   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
   10.9119    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
   14.5492    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    4.2000    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
   15.7617    4.9000    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
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   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  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
    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
    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
    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  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  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 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
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (583)
3785

>  <Formula> (583)
C18H21N3O2

>  <MolWeight> (583)
311.37824

>  <Cat> (583)
S5364

>  <Name> (583)
DY131

>  <Synonyms> (583)
N/A

>  <Target> (583)
Estrogen/progestogen Receptor

>  <Form> (583)
free base

>  <CAS> (583)
95167-41-2

>  <URL> (583)
http://selleckchem.com/products/dy131.html

$$$$
S5383 Erucic acid.cdx
csChFnd80/07312315042D

 24 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (584)
3797

>  <Formula> (584)
C22H42O2

>  <MolWeight> (584)
338.56768

>  <Cat> (584)
S5383

>  <Name> (584)
Erucic acid

>  <Synonyms> (584)
cis-13-docosenoic acid

>  <Target> (584)
PI3K

>  <Form> (584)
free base

>  <CAS> (584)
112-86-7

>  <URL> (584)
http://selleckchem.com/products/erucic-acid.html

$$$$
S5439 5-Bromoindole.cdx
csChFnd80/07312315042D

 10 11  0  0  0  0  0  0  0  0999 V2000
    3.6292    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590    0.2576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140    0.0000    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
    4.9677    2.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7862    1.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8093    0.0000 Br  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (585)
3820

>  <Formula> (585)
C8H6BrN

>  <MolWeight> (585)
196.04394

>  <Cat> (585)
S5439

>  <Name> (585)
5-Bromoindole

>  <Synonyms> (585)
N/A

>  <Target> (585)
GSK-3

>  <Form> (585)
free base

>  <CAS> (585)
10075-50-0

>  <URL> (585)
http://selleckchem.com/products/5-bromoindole.html

$$$$
S5440 Berberine Sulfate.cdx
csChFnd80/07312315042D

 30 33  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
    8.4870    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
    8.4870    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
    8.4870    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
   10.9119    4.9000    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    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
    9.9906    8.3694    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
   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
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    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
   13.1300    2.5311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5300    2.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1300    1.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1300    3.9311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7300    2.5311    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  2  0  0  0  0
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  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
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  5 10  1  0  0  0  0
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 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (586)
3821

>  <Formula> (586)
C20H19NO8S

>  <MolWeight> (586)
433.43176

>  <Cat> (586)
S5440

>  <Name> (586)
Berberine Sulfate

>  <Synonyms> (586)
Umbellatine Sulfate

>  <Target> (586)
Bacterial

>  <Form> (586)
sulfate

>  <CAS> (586)
633-66-9

>  <URL> (586)
http://selleckchem.com/products/berberine-sulfate.html

$$$$
S5454 Saikosaponin D.cdx
csChFnd80/07312315042D

 60 67  0  0  0  0  0  0  0  0999 V2000
    1.2167    4.1933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2167    2.7908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.1937    8.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8346    4.8891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 19 51  1  1  0  0  0
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 27 53  1  1  0  0  0
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 31 55  1  1  0  0  0
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 59 60  1  0  0  0  0
M  END
>  <Mol_ID> (587)
3828

>  <Formula> (587)
C42H68O13

>  <MolWeight> (587)
780.98152

>  <Cat> (587)
S5454

>  <Name> (587)
Saikosaponin D

>  <Synonyms> (587)
N/A

>  <Target> (587)
ATPase

>  <Form> (587)
free base

>  <CAS> (587)
20874-52-6

>  <URL> (587)
http://selleckchem.com/products/saikosaponin-d.html

$$$$
S5456 Isobavachalcone.cdx
csChFnd80/07312315042D

 24 25  0  0  0  0  0  0  0  0999 V2000
    7.2942    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (588)
3830

>  <Formula> (588)
C20H20O4

>  <MolWeight> (588)
324.3704

>  <Cat> (588)
S5456

>  <Name> (588)
Isobavachalcone

>  <Synonyms> (588)
Corylifolinin

>  <Target> (588)
Bacterial

>  <Form> (588)
free base

>  <CAS> (588)
20784-50-3

>  <URL> (588)
http://selleckchem.com/products/isobavachalcone.html

$$$$
S5457 Curculigoside.cdx
csChFnd80/07312315042D

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 26 29  1  0  0  0  0
 26 30  1  1  0  0  0
 27 31  1  1  0  0  0
 27 29  1  0  0  0  0
 29 32  1  6  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (589)
3831

>  <Formula> (589)
C22H26O11

>  <MolWeight> (589)
466.43524

>  <Cat> (589)
S5457

>  <Name> (589)
Curculigoside

>  <Synonyms> (589)
Curculigoside A

>  <Target> (589)
Immunology & Inflammation related

>  <Form> (589)
free base

>  <CAS> (589)
85643-19-2

>  <URL> (589)
http://selleckchem.com/products/curculigoside.html

$$$$
S5464 Psoralidin.cdx
csChFnd80/07312315042D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.0998    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
    6.0567    0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2680    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2618    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4674    0.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6759    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4752    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6759    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7689    4.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1572    4.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7210    3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1086    2.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9417    3.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3787    5.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9821    5.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8884    0.0006    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
   13.2093    6.4076    0.0000 O   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
    2.4249    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1998    0.0000 C   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 21  1  0  0  0  0
  2  3  2  0  0  0  0
  2 19  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  5  9  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 18  2  0  0  0  0
  8 10  1  0  0  0  0
 11  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  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
 16 20  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
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (590)
3838

>  <Formula> (590)
C20H16O5

>  <MolWeight> (590)
336.33804

>  <Cat> (590)
S5464

>  <Name> (590)
Psoralidin

>  <Synonyms> (590)
N/A

>  <Target> (590)
Estrogen/progestogen Receptor

>  <Form> (590)
free base

>  <CAS> (590)
18642-23-4

>  <URL> (590)
http://selleckchem.com/products/psoralidin.html

$$$$
S5516 Ellagic Acid, Dihydrate.cdx
csChFnd80/07312315042D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6391    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0657    3.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    5.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    5.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0657    2.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    6.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671    6.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030    4.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    5.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889    3.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    7.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4900    6.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7064    0.7066    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
  4 10  1  0  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 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  2  0  0  0  0
  9 11  1  0  0  0  0
 10 15  2  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 18  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (591)
3854

>  <Formula> (591)
C14H8O9

>  <MolWeight> (591)
320.20792

>  <Cat> (591)
S5516

>  <Name> (591)
Ellagic Acid hydrate

>  <Synonyms> (591)
N/A

>  <Target> (591)
Casein Kinase

>  <Form> (591)
monohydrate

>  <CAS> (591)
314041-08-2

>  <URL> (591)
http://selleckchem.com/products/ellagic-acid-hydrate.html

$$$$
S5521 Eosin Y Disodium Trihydrate.cdx
csChFnd80/07312315042D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.0714    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8590    3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2839    3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9388    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2040    2.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8590    5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2839    5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4963    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3714    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5694    2.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7714    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    6.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    6.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4341    3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4963    6.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7087    3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4346    0.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5943    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4341    5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    7.4870    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2217    3.2870    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.7087    5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4963    7.4870    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.9212    3.2870    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0652    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217    6.0870    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.9212    6.0870    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0716    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.2125    6.1066    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  5  1  0  0  0  0
  2  6  2  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
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 13  1  0  0  0  0
  9 17  2  0  0  0  0
 10 18  1  0  0  0  0
 10 12  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 21  1  0  0  0  0
 16 24  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 24  1  0  0  0  0
 18 27  2  0  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (592)
3858

>  <Formula> (592)
C20H6Br4Na2O5

>  <MolWeight> (592)
691.85418

>  <Cat> (592)
S5521

>  <Name> (592)
Eosin Y Disodium

>  <Synonyms> (592)
N/A

>  <Target> (592)
Others

>  <Form> (592)
disodium salt

>  <CAS> (592)
17372-87-1

>  <URL> (592)
http://selleckchem.com/products/eosin-y-disodium.html

$$$$
S5554 Lanatoside C.cdx
csChFnd80/07312315042D

 72 80  0  0  0  0  0  0  0  0999 V2000
   27.7632   15.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.7632   16.8217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.5586   14.7207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.0955   14.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9166   14.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0955   17.2577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.5586   17.5267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.9166   18.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3415   15.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.5586   13.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9155   16.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5309   18.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3288   16.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5717   18.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1117   14.7207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.3415   12.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7109   19.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8633   19.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1117   13.3115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9075   15.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1117   16.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5696   20.8574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8763   20.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9075   12.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6904   14.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0035   21.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6904   13.3115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4859   12.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2690   11.9148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2690   10.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0519   12.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0519    9.8138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8474   11.9148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8474   10.5056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0519    8.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6303   12.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6303    9.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4133    9.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4133    7.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2088    9.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2088    7.0080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9792    9.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9792    7.7127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2088    5.6117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7746    9.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7746    7.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5577    6.3163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5577    4.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406    7.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406    4.2025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1361    6.3163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1361    4.9069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3406    2.8058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    4.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5577    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021    3.5108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7746    2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5577    0.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975    4.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021    2.1011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2804    3.5108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4975    1.3966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9193    1.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804    2.1011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0637    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0637    1.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5586   16.1173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2136   14.0159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1117   11.9148    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  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 70  1  1  0  0  0
  4 11  1  0  0  0  0
  6 12  1  1  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  1  0  0  0
  9 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 71  1  6  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  1  0  0  0
 16 19  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
 19 72  1  1  0  0  0
 20 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  6  0  0  0
 33 36  1  1  0  0  0
 33 34  1  0  0  0  0
 34 37  1  6  0  0  0
 38 37  1  1  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  6  0  0  0
 42 45  1  1  0  0  0
 42 43  1  0  0  0  0
 43 46  1  6  0  0  0
 47 46  1  1  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  6  0  0  0
 51 54  1  1  0  0  0
 51 52  1  0  0  0  0
 52 55  1  6  0  0  0
 53 56  1  0  0  0  0
 57 55  1  1  0  0  0
 56 58  1  0  0  0  0
 56 59  2  0  0  0  0
 57 60  1  0  0  0  0
 57 61  1  0  0  0  0
 60 62  1  0  0  0  0
 61 63  1  0  0  0  0
 61 64  1  6  0  0  0
 62 65  1  0  0  0  0
 62 66  1  1  0  0  0
 63 67  1  1  0  0  0
 63 65  1  0  0  0  0
 65 68  1  6  0  0  0
 66 69  1  0  0  0  0
M  END
>  <Mol_ID> (593)
3876

>  <Formula> (593)
C49H76O20

>  <MolWeight> (593)
985.11574

>  <Cat> (593)
S5554

>  <Name> (593)
Lanatoside C

>  <Synonyms> (593)
N/A

>  <Target> (593)
Akt,Antiviral,Apoptosis related,Autophagy,JAK,mTOR,PI3K,STAT,Wnt/beta-catenin

>  <Form> (593)
free base

>  <CAS> (593)
17575-22-3

>  <URL> (593)
http://selleckchem.com/products/lanatoside-c.html

$$$$
S5579 Chelidonic acid.cdx
csChFnd80/07312315042D

 13 13  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
    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
    3.6373    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
    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 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    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
    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
  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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (594)
3891

>  <Formula> (594)
C7H4O6

>  <MolWeight> (594)
184.10306

>  <Cat> (594)
S5579

>  <Name> (594)
Chelidonic acid

>  <Synonyms> (594)
Jerva acid, Jervaic acid, ¦Ã-Pyrone-2,6-dicarboxylic acid

>  <Target> (594)
Caspase,Decarboxylase,Immunology & Inflammation related,Interleukins,NF-¦ÊB

>  <Form> (594)
free base

>  <CAS> (594)
99-32-1

>  <URL> (594)
http://selleckchem.com/products/chelidonic-acid.html

$$$$
S5584 Citronellol.cdx
csChFnd80/07312315042D

 11 10  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 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  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  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (595)
3895

>  <Formula> (595)
C10H20O

>  <MolWeight> (595)
156.2652

>  <Cat> (595)
S5584

>  <Name> (595)
Citronellol

>  <Synonyms> (595)
Dihydrogeraniol, (¡À)-¦Â-Citronellol

>  <Target> (595)
Apoptosis related,Caspase,RIP kinase,ROS,TNF-alpha

>  <Form> (595)
free base

>  <CAS> (595)
106-22-9

>  <URL> (595)
http://selleckchem.com/products/citronellol.html

$$$$
S5588 Creatine.cdx
csChFnd80/07312315042D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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 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 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
    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
  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> (596)
3898

>  <Formula> (596)
C4H9N3O2

>  <MolWeight> (596)
131.13316

>  <Cat> (596)
S5588

>  <Name> (596)
Creatine

>  <Synonyms> (596)
Methylguanidoacetic acid

>  <Target> (596)
IFN,JAK

>  <Form> (596)
free base

>  <CAS> (596)
57-00-1

>  <URL> (596)
http://selleckchem.com/products/creatine.html

$$$$
S3934 Acetyl Resveratrol.cdx
csChFnd80/07312315042D

 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> (597)
3917

>  <Formula> (597)
C20H18O6

>  <MolWeight> (597)
354.35332

>  <Cat> (597)
S3934

>  <Name> (597)
Acetyl Resveratrol

>  <Synonyms> (597)
N/A

>  <Target> (597)
Others

>  <Form> (597)
free base

>  <CAS> (597)
42206-94-0

>  <URL> (597)
https://www.selleckchem.com/products/acetyl-resveratrol.html

$$$$
S5265 TBB.cdx
csChFnd80/07312315042D

 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> (598)
3931

>  <Formula> (598)
C6HBr4N3

>  <MolWeight> (598)
434.70824

>  <Cat> (598)
S5265

>  <Name> (598)
TBB

>  <Synonyms> (598)
4,5,6,7-tetrabromobenzotriazole

>  <Target> (598)
Casein Kinase

>  <CAS> (598)
17374-26-4

>  <URL> (598)
http://selleckchem.com/products/tbb.html

$$$$
S5369 Ethoxyquin.cdx
csChFnd80/07312315042D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.3156    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
    4.8497    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.6156    0.0000 N   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
    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
    8.4870    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
    8.4870    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8156    0.0000 C   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
    2.4249    3.4156    0.0000 O   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
    0.0000    3.4156    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  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (599)
3942

>  <Formula> (599)
C14H19NO

>  <MolWeight> (599)
217.30676

>  <Cat> (599)
S5369

>  <Name> (599)
Ethoxyquin

>  <Synonyms> (599)
Santoquin, Santoflex, Quinol

>  <Target> (599)
HSP (HSP90)

>  <Form> (599)
free base

>  <CAS> (599)
91-53-2

>  <URL> (599)
http://selleckchem.com/products/ethoxyquin.html

$$$$
S9374 2',5'-Dihydroxyacetophenone.cdx
csChFnd80/07312315042D

 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> (600)
4022

>  <Formula> (600)
C8H8O3

>  <MolWeight> (600)
152.14732

>  <Cat> (600)
S9374

>  <Name> (600)
2',5'-Dihydroxyacetophenone

>  <Synonyms> (600)
DHAP, 2-Acetylhydroquinone, Quinacetophenone

>  <Target> (600)
ERK,Interleukins,NF-¦ÊB,NOS,TNF-alpha

>  <CAS> (600)
490-78-8

>  <URL> (600)
https://www.selleckchem.com/products/2-5-dihydroxyacetophenone.html

$$$$
S9384 Sophocarpine Monohydrate.cdx
csChFnd80/07312315042D

 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
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    3.6269    7.0067    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 19  1  6  0  0  0
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  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> (601)
4024

>  <Formula> (601)
C15H24N2O2

>  <MolWeight> (601)
264.36326

>  <Cat> (601)
S9384

>  <Name> (601)
Sophocarpine Monohydrate

>  <Target> (601)
Immunology & Inflammation related

>  <Form> (601)
free base

>  <CAS> (601)
145572-44-7

>  <URL> (601)
https://www.selleckchem.com/products/sophocarpine-monohydrate.html

$$$$
S9400 Rhynchophylline.cdx
csChFnd80/07312315042D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.6631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5790    1.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    0.3978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5692    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563    3.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0463    4.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    4.3087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    3.0938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.5163    1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7368    4.5427    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
  7  5  1  6  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 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
 13 14  1  0  0  0  0
  7 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
 17 19  1  6  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 16 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 19 27  1  0  0  0  0
 14 28  1  6  0  0  0
 20 29  1  0  0  0  0
M  END
>  <Mol_ID> (602)
4033

>  <Formula> (602)
C22H28N2O4

>  <MolWeight> (602)
384.46872

>  <Cat> (602)
S9400

>  <Name> (602)
Rhynchophylline

>  <Synonyms> (602)
Mitrinermine

>  <Target> (602)
Calcium Channel

>  <Form> (602)
free base

>  <CAS> (602)
76-66-4

>  <URL> (602)
https://www.selleckchem.com/products/rhynchophylline.html

$$$$
S9406 Sauchinone.cdx
csChFnd80/07312315042D

 29 34  0  0  0  0  0  0  0  0999 V2000
    8.3135    6.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5221    5.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4440    4.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2375    3.4814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0096    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0096    5.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2375    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0181    1.3973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8023    2.0992    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
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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 13  6  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  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
  6 21  1  6  0  0  0
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 22 23  1  0  0  0  0
 21 23  1  0  0  0  0
  3 24  2  0  0  0  0
 10 25  1  6  0  0  0
  9 26  1  6  0  0  0
  4 27  1  1  0  0  0
  8 28  1  1  0  0  0
  5 29  1  6  0  0  0
M  END
>  <Mol_ID> (603)
4039

>  <Formula> (603)
C20H20O6

>  <MolWeight> (603)
356.3692

>  <Cat> (603)
S9406

>  <Name> (603)
Sauchinone

>  <Target> (603)
Immunology & Inflammation related

>  <CAS> (603)
177931-17-8

>  <URL> (603)
https://www.selleckchem.com/products/sauchinone.html

$$$$
S9408 Beta-Elemonic.cdx
csChFnd80/07312315042D

 35 38  0  0  0  0  0  0  0  0999 V2000
    7.3321    4.3025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 26  1  0  0  0  0
 23 29  1  0  0  0  0
 26 30  2  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
  8 35  1  1  0  0  0
M  END
>  <Mol_ID> (604)
4041

>  <Formula> (604)
C30H46O3

>  <MolWeight> (604)
454.68444

>  <Cat> (604)
S9408

>  <Name> (604)
Beta-Elemonic acid

>  <Synonyms> (604)
3-Oxotirucallenoic Acid

>  <Target> (604)
Immunology & Inflammation related

>  <Form> (604)
free base

>  <CAS> (604)
28282-25-9

>  <URL> (604)
https://www.selleckchem.com/products/beta-elemonic.html

$$$$
S9413 Yangonin.cdx
csChFnd80/07312315042D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.4874    2.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    4.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7108    2.0911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7111    4.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    2.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7111    6.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1250    2.0848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9233    6.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7  8  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (605)
4046

>  <Formula> (605)
C15H14O4

>  <MolWeight> (605)
258.26926

>  <Cat> (605)
S9413

>  <Name> (605)
Yangonin

>  <Synonyms> (605)
Y100550

>  <Target> (605)
Cannabinoid Receptor,Fungal

>  <Form> (605)
free base

>  <CAS> (605)
500-62-9

>  <URL> (605)
https://www.selleckchem.com/products/yangonin.html

$$$$
S9416 Triptonide.cdx
csChFnd80/07312315042D

 27 33  0  0  0  0  0  0  0  0999 V2000
    3.4990    1.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    2.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9175    4.4920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1224    3.7782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1511    6.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9267    5.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557    5.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3321    4.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7398    4.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7634    5.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5676    6.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5894    7.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1083    5.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9055    3.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5003    0.2973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2896    2.3919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2896    3.7929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0764    3.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    4.5003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7027    3.7957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7112    5.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9057    1.6898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7044    2.3816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7061    0.9956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  7  1  0  0  0  0
  8  9  1  0  0  0  0
 17 19  1  0  0  0  0
 11 12  2  0  0  0  0
 16  1  1  0  0  0  0
  4 13  1  1  0  0  0
  1 23  1  0  0  0  0
  3 14  1  6  0  0  0
 20 23  1  0  0  0  0
  1 15  2  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  1  0  0  0
 16 18  1  1  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  7  5  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  6  0  0  0
 19 21  1  6  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  6  0  0  0
 22 24  1  6  0  0  0
 20  3  1  0  0  0  0
 22  2  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
 16 25  1  0  0  0  0
  9 10  1  0  0  0  0
 25 26  1  0  0  0  0
 10 11  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (606)
4048

>  <Formula> (606)
C20H22O6

>  <MolWeight> (606)
358.38508

>  <Cat> (606)
S9416

>  <Name> (606)
Triptonide

>  <Target> (606)
Wnt/beta-catenin

>  <Form> (606)
free base

>  <CAS> (606)
38647-11-9

>  <URL> (606)
https://www.selleckchem.com/products/triptonide.html

$$$$
S9417 Homoplantaginin.cdx
csChFnd80/07312315042D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.4869    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    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
    4.8496    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
    3.6371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.1998    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
   13.3367    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2123    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    8.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4248    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  2  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
    4.8498    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.7000    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  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
 10  4  2  0  0  0  0
  7  5  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
  9 12  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
  1 14  1  0  0  0  0
 10 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  1  0  0  0
 32 33  1  0  0  0  0
 23 31  1  0  0  0  0
 23 22  1  1  0  0  0
  8 22  1  0  0  0  0
M  END
>  <Mol_ID> (607)
4049

>  <Formula> (607)
C22H22O11

>  <MolWeight> (607)
462.40348

>  <Cat> (607)
S9417

>  <Name> (607)
Homoplantaginin

>  <Synonyms> (607)
Hispidulin-7-glucoside

>  <Target> (607)
Immunology & Inflammation related,Interleukins,I¦ÊB/IKK,NF-¦ÊB,TNF-alpha

>  <Form> (607)
free base

>  <CAS> (607)
17680-84-1

>  <URL> (607)
https://www.selleckchem.com/products/homoplantaginin.html

$$$$
S9430 Tomatidine.cdx
csChFnd80/07312315042D

 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> (608)
4060

>  <Formula> (608)
C27H46ClNO2

>  <MolWeight> (608)
452.11264

>  <Cat> (608)
S9430

>  <Name> (608)
Tomatidine Hydrochloride

>  <Target> (608)
Immunology & Inflammation related

>  <Form> (608)
Hydrochloride

>  <CAS> (608)
6192-62-7

>  <URL> (608)
https://www.selleckchem.com/products/tomatidine.html

$$$$
S9432 Ginkgolic Acid.cdx
csChFnd80/07312315042D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.4156    4.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    4.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    6.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    4.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    6.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0535    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4784    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6908    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9032    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9032    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6908    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4784    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0535    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    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  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
 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  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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (609)
4062

>  <Formula> (609)
C22H34O3

>  <MolWeight> (609)
346.50356

>  <Cat> (609)
S9432

>  <Name> (609)
Ginkgolic Acid

>  <Target> (609)
Histone Acetyltransferase,SUMO

>  <Form> (609)
free base

>  <CAS> (609)
22910-60-7

>  <URL> (609)
https://www.selleckchem.com/products/ginkgolic-acid-s9432.html

$$$$

csChFnd80/07312315042D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6378    4.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    3.4902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    5.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572    3.7399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    4.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    2.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    6.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9725    6.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7861    4.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    5.5885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    3.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525    1.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    7.6925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8853    2.0966    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
  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  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (610)
4081

>  <Formula> (610)
C10H14N4O2

>  <MolWeight> (610)
222.24376

>  <Cat> (610)
S5836

>  <Name> (610)
IBMX

>  <Synonyms> (610)
Isobutylmethylxanthine, 1-Methyl-3-Isobutylxanthine

>  <Target> (610)
PDE

>  <Form> (610)
Free Base

>  <CAS> (610)
28822-58-4

>  <URL> (610)
http://www.selleckchem.com/products/ibmx.html

$$$$

csChFnd80/07312315042D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4110    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    3.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3950    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6206    3.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352    1.4027    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    4.1781    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8330    4.1949    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    5.5854    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  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
  5  9  1  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
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (611)
4107

>  <Formula> (611)
C6H6Br6

>  <MolWeight> (611)
557.53584

>  <Cat> (611)
S5902

>  <Name> (611)
1,2,3,4,5,6-Hexabromocyclohexane

>  <Synonyms> (611)
NSC7908

>  <Target> (611)
JAK

>  <Form> (611)
Free Base

>  <CAS> (611)
1837-91-8

>  <URL> (611)
http://www.selleckchem.com/products/hexabromocyclohexane.html

$$$$

csChFnd80/07312315042D

 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
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    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
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    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
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    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> (612)
4108

>  <Formula> (612)
C16H15N3O3

>  <MolWeight> (612)
297.3086

>  <Cat> (612)
S5903

>  <Name> (612)
JANEX-1

>  <Synonyms> (612)
WHI-P131

>  <Target> (612)
JAK

>  <Form> (612)
Free Base

>  <CAS> (612)
202475-60-3

>  <URL> (612)
http://www.selleckchem.com/products/janex-1.html

$$$$

csChFnd80/07312315042D

 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
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   10.9368    4.1992    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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   10.9361    6.9985    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  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> (613)
4109

>  <Formula> (613)
C16H13Br2N3O3

>  <MolWeight> (613)
455.10072

>  <Cat> (613)
S5904

>  <Name> (613)
WHI-P97

>  <Synonyms> (613)
N/A

>  <Target> (613)
JAK

>  <Form> (613)
Free Base

>  <CAS> (613)
211555-05-4

>  <URL> (613)
http://www.selleckchem.com/products/whi-p97.html

$$$$

csChFnd80/07312315042D

 18 20  0  0  0  0  0  0  0  0999 V2000
    9.8185    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    1.4000    0.0000 C   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
    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
    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
    4.8497    2.8000    0.0000 N   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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    2.4249    4.2000    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
    1.2124    2.1000    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  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 11 18  2  0  0  0  0
 10 11  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (614)
4118

>  <Formula> (614)
C15H12N2O

>  <MolWeight> (614)
236.26858

>  <Cat> (614)
S5915

>  <Name> (614)
OAC2

>  <Synonyms> (614)
N/A

>  <Target> (614)
OCT

>  <Form> (614)
Free Base

>  <CAS> (614)
6019-39-2

>  <URL> (614)
http://www.selleckchem.com/products/oac2.html

$$$$

csChFnd80/07312315042D

 29 33  0  0  0  0  0  0  0  0999 V2000
    1.2125    1.4000    0.0000 C   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
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125    2.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    6.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    7.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6958    8.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9082    7.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9082    6.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6958    5.3407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4046    3.9712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4430    5.1038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1206    5.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3331    6.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5456    5.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5456    3.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3331    3.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1206    3.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7579    3.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7579    1.8407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9704    3.9407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3327    5.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6850    4.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3227    3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0473    6.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0373    4.5682    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  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  1  4  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  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 12 13  1  0  0  0  0
  7 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 22 23  2  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
 24 27  1  0  0  0  0
 22 24  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 19 22  1  0  0  0  0
 11 16  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (615)
4120

>  <Formula> (615)
C22H23N5O2

>  <MolWeight> (615)
389.45032

>  <Cat> (615)
S5917

>  <Name> (615)
Solcitinib

>  <Synonyms> (615)
GLPG0778, GSK2586184

>  <Target> (615)
JAK

>  <Form> (615)
Free Base

>  <CAS> (615)
1206163-45-2

>  <URL> (615)
http://www.selleckchem.com/products/solcitinib.html

$$$$

csChFnd80/07312315042D

 25 26  0  0  0  0  0  0  0  0999 V2000
   10.0300    3.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    2.7615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4549    3.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4549    4.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    5.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300    4.8615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    2.7615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6673    2.7615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6052    3.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770    1.0781    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    2.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1138    3.3309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3927    2.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464    1.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    2.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    1.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    1.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    3.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8798    3.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0922    2.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0922    1.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3047    3.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6349    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  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> (616)
4122

>  <Formula> (616)
C18H22ClN5S

>  <MolWeight> (616)
375.91878

>  <Cat> (616)
S5919

>  <Name> (616)
KHS101 hydrochloride

>  <Synonyms> (616)
N/A

>  <Target> (616)
Microtubule Associated,TACC3

>  <Form> (616)
hydrochloride

>  <CAS> (616)
1784282-12-7

>  <URL> (616)
http://www.selleckchem.com/products/khs101-hydrochloride.html

$$$$

csChFnd80/07312315042D

 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
    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
    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
    0.0000    2.1000    0.0000 O   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
    8.4871    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
    2.4249    3.5000    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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    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
  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  1  0  0  0  0
  6 12  1  0  0  0  0
  3 13  2  0  0  0  0
  9 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
M  END
>  <Mol_ID> (617)
4130

>  <Formula> (617)
C13H22O4

>  <MolWeight> (617)
242.31138

>  <Cat> (617)
S5929

>  <Name> (617)
4-Octyl Itaconate

>  <Synonyms> (617)
N/A

>  <Target> (617)
Nrf2

>  <Form> (617)
Free Base

>  <CAS> (617)
3133-16-2

>  <URL> (617)
http://www.selleckchem.com/products/4-octyl-Itaconate.html

$$$$

csChFnd80/07312315042D

 21 23  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    1.4000    0.0000 Cl  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
    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  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
    6.0622    6.3000    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
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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    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
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    7.5124    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
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  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
 17 19  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (618)
4139

>  <Formula> (618)
C16H11Cl2FO2

>  <MolWeight> (618)
325.1617432

>  <Cat> (618)
S7323

>  <Name> (618)
Itanapraced (CHF 5074)

>  <Synonyms> (618)
CSP-1103

>  <Target> (618)
Secretase,Secretase

>  <Form> (618)
Free Base

>  <CAS> (618)
749269-83-8

>  <URL> (618)
http://www.selleckchem.com/products/chf-5074.html

$$$$

csChFnd80/07312315042D

 34 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
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    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    0.0000    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 10  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 21  1  0  0  0  0
 12 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 12  1  0  0  0  0
 30 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (619)
4145

>  <Formula> (619)
C23H14ClF3N6O

>  <MolWeight> (619)
482.8450696

>  <Cat> (619)
S8560

>  <Name> (619)
Seletalisib (UCB-5857)

>  <Synonyms> (619)
N/A

>  <Target> (619)
PI3K

>  <Form> (619)
Free Base

>  <CAS> (619)
1362850-20-1

>  <URL> (619)
http://www.selleckchem.com/products/seletalisib-ucb-5857.html

$$$$

csChFnd80/07312315042D

 21 23  0  0  0  0  0  0  0  0999 V2000
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  8  9  1  0  0  0  0
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  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (620)
4152

>  <Formula> (620)
C14H11ClN4S2

>  <MolWeight> (620)
334.84694

>  <Cat> (620)
S8700

>  <Name> (620)
TP0427736 HCl

>  <Synonyms> (620)
N/A

>  <Target> (620)
TGF-beta/Smad

>  <Form> (620)
hydrochloride

>  <CAS> (620)
864374-00-5

>  <URL> (620)
http://www.selleckchem.com/products/tp0427736-hcl.html

$$$$

csChFnd80/07312315042D

 29 32  0  0  0  0  0  0  0  0999 V2000
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  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
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 14  9  1  0  0  0  0
  7 15  1  0  0  0  0
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 18 19  1  0  0  0  0
 19  7  1  0  0  0  0
  8 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  8  1  0  0  0  0
 14 25  1  0  0  0  0
 12 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (621)
4159

>  <Formula> (621)
C17H20F3N7O2

>  <MolWeight> (621)
411.3816096

>  <Cat> (621)
S8738

>  <Name> (621)
Bimiralisib (PQR309)

>  <Synonyms> (621)
N/A

>  <Target> (621)
mTOR,PI3K

>  <Form> (621)
Free Base

>  <CAS> (621)
1225037-39-7

>  <URL> (621)
http://www.selleckchem.com/products/pqr309-bimiralisib.html

$$$$

csChFnd80/07312315042D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (622)
4165

>  <Formula> (622)
C21H25F3N6O2

>  <MolWeight> (622)
450.4574096

>  <Cat> (622)
S8752

>  <Name> (622)
leniolisib (CDZ 173)

>  <Synonyms> (622)
N/A

>  <Target> (622)
PI3K

>  <Form> (622)
Free Base

>  <CAS> (622)
1354690-24-6

>  <URL> (622)
http://www.selleckchem.com/products/leniolisib-cdz-173.html

$$$$

csChFnd80/07312315042D

 33 36  0  0  0  0  0  0  0  0999 V2000
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 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (623)
4168

>  <Formula> (623)
C24H21BrFN5O2

>  <MolWeight> (623)
510.3582432

>  <Cat> (623)
S8757

>  <Name> (623)
Ripretinib (DCC-2618)

>  <Synonyms> (623)
N/A

>  <Target> (623)
c-Kit,PDGFR

>  <Form> (623)
Free Base

>  <CAS> (623)
1442472-39-0

>  <URL> (623)
http://www.selleckchem.com/products/ripretinib-dcc-2618.html

$$$$

csChFnd80/07312315042D

 38 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (624)
4170

>  <Formula> (624)
C29H24FN7O

>  <MolWeight> (624)
505.5455632

>  <Cat> (624)
S8761

>  <Name> (624)
Adavivint (SM04690)

>  <Synonyms> (624)
Lorecivivint

>  <Target> (624)
Wnt/beta-catenin

>  <Form> (624)
Free Base

>  <CAS> (624)
1467093-03-3

>  <URL> (624)
http://www.selleckchem.com/products/adavivint.html

$$$$

csChFnd80/07312315042D

 36 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (625)
4172

>  <Formula> (625)
C26H23FN8O

>  <MolWeight> (625)
482.5122232

>  <Cat> (625)
S8764

>  <Name> (625)
IITZ-01

>  <Synonyms> (625)
N/A

>  <Target> (625)
Autophagy

>  <Form> (625)
Free Base

>  <CAS> (625)
1807988-47-1

>  <URL> (625)
http://www.selleckchem.com/products/iitz-01.html

$$$$
S9015 Homoharringtonine.cdx
csChFnd80/07312315042D

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    9.6971    0.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5466    5.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1445    2.8654    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> (626)
4180

>  <Formula> (626)
C29H39NO9

>  <MolWeight> (626)
545.62126

>  <Cat> (626)
S9015

>  <Name> (626)
Homoharringtonine (CGX-635)

>  <Synonyms> (626)
Omacetaxine mepesuccinate, HHT, Myelostat, NSC 141633

>  <Target> (626)
STAT

>  <CAS> (626)
26833-87-4

>  <URL> (626)
https://www.selleckchem.com/products/homoharringtonine.html

$$$$
S9039 Albiflorin.cdx
csChFnd80/07312315042D

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M  END
>  <Mol_ID> (627)
4189

>  <Formula> (627)
C23H28O11

>  <MolWeight> (627)
480.46182

>  <Cat> (627)
S9039

>  <Name> (627)
Albiflorin

>  <Synonyms> (627)
OA10410

>  <Target> (627)
5-HT Receptor

>  <Form> (627)
free base

>  <CAS> (627)
39011-90-0

>  <URL> (627)
https://www.selleckchem.com/products/albiflorin.html

$$$$
S9054 Pectolinarin.cdx
csChFnd80/07312315042D

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M  END
>  <Mol_ID> (628)
4198

>  <Formula> (628)
C29H34O15

>  <MolWeight> (628)
622.57126

>  <Cat> (628)
S9054

>  <Name> (628)
Pectolinarin

>  <Synonyms> (628)
7-[[6-O-(6-Deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-5-hydroxy-6-methoxy-1-(4-methoxyphenyl)-4H-1-benzopyran-4-one

>  <Target> (628)
Akt,Apoptosis related,Immunology & Inflammation related,Interleukins,PGES,PI3K

>  <Form> (628)
free base

>  <CAS> (628)
28978-02-1

>  <URL> (628)
https://www.selleckchem.com/products/pectolinarin.html

$$$$
S9066 Specnuezhenide.cdx
csChFnd80/07312315042D

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M  END
>  <Mol_ID> (629)
4210

>  <Formula> (629)
C31H42O17

>  <MolWeight> (629)
686.65498

>  <Cat> (629)
S9066

>  <Name> (629)
Specnuezhenide

>  <Synonyms> (629)
Nuezhenide

>  <Target> (629)
Others

>  <Form> (629)
free base

>  <CAS> (629)
449733-84-0

>  <URL> (629)
https://www.selleckchem.com/products/specnuezhenide.html

$$$$
S9075 Mulberroside A.cdx
csChFnd80/07312315042D

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  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
  2 10  1  0  0  0  0
 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
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 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 23 28  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
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 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  1  0  0  0
 39 40  1  0  0  0  0
 30 38  1  0  0  0  0
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 25 29  1  0  0  0  0
 21 22  1  0  0  0  0
 15 20  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
>  <Mol_ID> (630)
4218

>  <Formula> (630)
C26H32O14

>  <MolWeight> (630)
568.52388

>  <Cat> (630)
S9075

>  <Name> (630)
Mulberroside A

>  <Synonyms> (630)
FM74212

>  <Target> (630)
Caspase,ERK,Interleukins,JNK,NF-¦ÊB,p38 MAPK,TNF-alpha

>  <Form> (630)
free base

>  <CAS> (630)
102841-42-9

>  <URL> (630)
https://www.selleckchem.com/products/mulberroside-a.html

$$$$
S9084 Rhoifolin.cdx
csChFnd80/07312315042D

 41 45  0  0  0  0  0  0  0  0999 V2000
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    6.3000    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
    6.0622    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    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  2  0  0  0  0  0  0  0  0  0
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   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1865    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  1  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
    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
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  2  6  1  0  0  0  0
  3  7  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
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
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 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 27 23  1  1  0  0  0
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 27 32  1  0  0  0  0
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 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  6  0  0  0
 32 37  1  0  0  0  0
 35 38  1  0  0  0  0
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 37 40  1  6  0  0  0
 37 38  1  0  0  0  0
 38 41  1  1  0  0  0
M  END
>  <Mol_ID> (631)
4227

>  <Formula> (631)
C27H30O14

>  <MolWeight> (631)
578.5187

>  <Cat> (631)
S9084

>  <Name> (631)
Rhoifolin

>  <Synonyms> (631)
Rhoifoloside, Apigenin 7-O-neohesperidoside, Apigenin-7-O-rhamnoglucoside

>  <Target> (631)
Anti-infection,Immunology & Inflammation related

>  <Form> (631)
free base

>  <CAS> (631)
17306-46-6

>  <URL> (631)
https://www.selleckchem.com/products/rhoifolin.html

$$$$
S9085 Corynoline.cdx
csChFnd80/07312315042D

 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
    8.2348    2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2348    4.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.0319    0.7098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6189    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6061    2.1139    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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  7  8  1  0  0  0  0
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  8 12  1  0  0  0  0
  8 25  1  6  0  0  0
 11  9  1  0  0  0  0
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 10 27  1  1  0  0  0
 11 14  1  0  0  0  0
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 20 21  2  0  0  0  0
 24 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (632)
4228

>  <Formula> (632)
C21H21NO5

>  <MolWeight> (632)
367.39514

>  <Cat> (632)
S9085

>  <Name> (632)
Corynoline

>  <Target> (632)
Immunology & Inflammation related

>  <Form> (632)
free base

>  <CAS> (632)
18797-79-0

>  <URL> (632)
https://www.selleckchem.com/products/corynoline.html

$$$$
S9088 Calycosin-7-O-beta-D-glucoside.cdx
csChFnd80/07312315042D

 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
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  3  8  1  6  0  0  0
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 10  4  1  0  0  0  0
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 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  0  0  0  0
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  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (633)
4231

>  <Formula> (633)
C22H22O10

>  <MolWeight> (633)
446.40408

>  <Cat> (633)
S9088

>  <Name> (633)
Calycosin-7-O-beta-D-glucoside

>  <Target> (633)
Immunology & Inflammation related

>  <Form> (633)
free base

>  <CAS> (633)
20633-67-4

>  <URL> (633)
https://www.selleckchem.com/products/calycosin-7-o-beta-d-glucoside.html

$$$$
S9095 Senegenin.cdx
csChFnd80/07312315042D

 40 44  0  0  0  0  0  0  0  0999 V2000
    8.6534    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 12  7  1  0  0  0  0
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 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
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 27 26  1  0  0  0  0
 27 20  1  0  0  0  0
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 29 27  1  0  0  0  0
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 30 29  1  0  0  0  0
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M  END
>  <Mol_ID> (634)
4238

>  <Formula> (634)
C30H45ClO6

>  <MolWeight> (634)
537.1277

>  <Cat> (634)
S9095

>  <Name> (634)
Senegenin

>  <Synonyms> (634)
Tenuigenin

>  <Target> (634)
Immunology & Inflammation related

>  <Form> (634)
free base

>  <CAS> (634)
2469-34-3

>  <URL> (634)
https://www.selleckchem.com/products/senegenin.html

$$$$
S9098 Dehydrodiisoeugenol.cdx
csChFnd80/07312315042D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3166    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4166    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7166    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4166    0.0392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8166    0.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8166    2.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 22  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  6  1  0  0  0  0
  3 20  1  0  0  0  0
  5  4  1  0  0  0  0
  9  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 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (635)
4240

>  <Formula> (635)
C20H22O4

>  <MolWeight> (635)
326.38628

>  <Cat> (635)
S9098

>  <Name> (635)
Dehydrodiisoeugenol

>  <Target> (635)
Immunology & Inflammation related

>  <Form> (635)
free base

>  <CAS> (635)
2680-81-1

>  <URL> (635)
https://www.selleckchem.com/products/dehydrodiisoeugenol.html

$$$$
S9100 Fraxinellone.cdx
csChFnd80/07312315042D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4309    3.5126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4309    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    4.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3414    5.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5687    2.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621    1.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    1.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6925    6.4825    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
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  2  6  1  6  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 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
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (636)
4242

>  <Formula> (636)
C14H16O3

>  <MolWeight> (636)
232.27504

>  <Cat> (636)
S9100

>  <Name> (636)
Fraxinellone

>  <Target> (636)
Immunology & Inflammation related

>  <Form> (636)
free base

>  <CAS> (636)
28808-62-0

>  <URL> (636)
https://www.selleckchem.com/products/fraxinellone.html

$$$$
S9102 Magnolin.cdx
csChFnd80/07312315042D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.4497    4.3088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1257    4.7469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2801    5.4352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2953    3.6205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6801    5.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    6.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1136    2.4816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4711    5.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8953    3.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497    2.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1257    6.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7751    4.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7756    6.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3813    4.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3788    6.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
 10  1  1  0  0  0  0
  1 31  1  6  0  0  0
  4  2  1  0  0  0  0
 11  2  1  0  0  0  0
  2 32  1  6  0  0  0
  3  5  1  6  0  0  0
  6  3  1  0  0  0  0
  4  9  1  6  0  0  0
  4  7  1  0  0  0  0
 14  5  2  0  0  0  0
 15  5  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
 21  8  1  0  0  0  0
 12  8  2  0  0  0  0
 16  9  2  0  0  0  0
 19  9  1  0  0  0  0
 12 14  1  0  0  0  0
 23 12  1  0  0  0  0
 13 15  2  0  0  0  0
 22 13  1  0  0  0  0
 17 16  1  0  0  0  0
 24 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 25 18  1  0  0  0  0
 20 19  2  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (637)
4244

>  <Formula> (637)
C23H28O7

>  <MolWeight> (637)
416.46422

>  <Cat> (637)
S9102

>  <Name> (637)
Magnolin

>  <Target> (637)
ERK

>  <CAS> (637)
31008-18-1

>  <URL> (637)
https://www.selleckchem.com/products/magnolin.html

$$$$
S9111 Isorhamnetin.cdx
csChFnd80/07312315042D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6120    6.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287    4.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8160    6.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913    6.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    4.1707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0367    6.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7992    8.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873    6.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745    8.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0534    4.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    4.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2407    6.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9362    2.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  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
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  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
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 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (638)
4251

>  <Formula> (638)
C16H12O7

>  <MolWeight> (638)
316.26228

>  <Cat> (638)
S9111

>  <Name> (638)
Isorhamnetin

>  <Synonyms> (638)
3-methylquercetin, 3'-Methoxyquercetin, Isorhamnetol

>  <Target> (638)
Tyrosinase

>  <Form> (638)
free base

>  <CAS> (638)
480-19-3

>  <URL> (638)
https://www.selleckchem.com/products/isorhamnetin.html

$$$$
S9114 Polyphyllin I.cdx
csChFnd80/07312315042D

 65 73  0  0  0  0  0  0  0  0999 V2000
   12.1362   10.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1362    9.2065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (639)
4254

>  <Formula> (639)
C44H70O16

>  <MolWeight> (639)
855.017

>  <Cat> (639)
S9114

>  <Name> (639)
Polyphyllin I

>  <Target> (639)
JNK

>  <Form> (639)
free base

>  <CAS> (639)
50773-41-6

>  <URL> (639)
https://www.selleckchem.com/products/polyphyllin-i.html

$$$$
S9123 Eriodictyol.cdx
csChFnd80/07312315042D

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M  END
>  <Mol_ID> (640)
4261

>  <Formula> (640)
C15H12O6

>  <MolWeight> (640)
288.25218

>  <Cat> (640)
S9123

>  <Name> (640)
Eriodictyol

>  <Target> (640)
Immunology & Inflammation related

>  <Form> (640)
free base

>  <CAS> (640)
552-58-9

>  <URL> (640)
https://www.selleckchem.com/products/eriodictyol.html

$$$$
S9125 Apigetrin.cdx
csChFnd80/07312315042D

 31 34  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (641)
4262

>  <Formula> (641)
C21H20O10

>  <MolWeight> (641)
432.3775

>  <Cat> (641)
S9125

>  <Name> (641)
Apigetrin

>  <Synonyms> (641)
Cosmetin, Cosmosioside, Thalictiin, Cosmosin, Apigenin 7-glucoside

>  <Target> (641)
Immunology & Inflammation related

>  <Form> (641)
free base

>  <CAS> (641)
578-74-5

>  <URL> (641)
https://www.selleckchem.com/products/apigetrin.html

$$$$
S9126 Schizandrol B.cdx
csChFnd80/07312315042D

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    1.3746   10.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0068    0.9865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8678    5.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653    3.7602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790    1.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0754    7.6516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    6.3089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3582    5.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059    4.7518    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  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  6  0  0  0
 14 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  6  0  0  0
 17 24  1  1  0  0  0
 18 25  1  0  0  0  0
 19 21  1  0  0  0  0
 22 26  1  0  0  0  0
 14 27  1  1  0  0  0
  4 28  1  0  0  0  0
 28 29  1  0  0  0  0
  6 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (642)
4263

>  <Formula> (642)
C23H28O7

>  <MolWeight> (642)
416.46422

>  <Cat> (642)
S9126

>  <Name> (642)
Schizandrol B

>  <Synonyms> (642)
Gomisin A, Besigomsin, Wuweizi alcohol B, Gamma-Schisandrin

>  <Target> (642)
Others

>  <Form> (642)
free base

>  <CAS> (642)
58546-54-6

>  <URL> (642)
https://www.selleckchem.com/products/schizandrol-b.html

$$$$
S9127 Carnosol.cdx
csChFnd80/07312315042D

 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
    3.5901    4.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004    2.2887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6433    2.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    4.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730    3.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5602    5.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971    1.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    1.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3279    1.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0029    3.4232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0087    3.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022    2.3309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9611    4.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7654    6.5028    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  1  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  6  0  0  0
  4 10  1  0  0  0  0
  4 11  2  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
  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> (643)
4264

>  <Formula> (643)
C20H26O4

>  <MolWeight> (643)
330.41804

>  <Cat> (643)
S9127

>  <Name> (643)
Carnosol

>  <Target> (643)
Immunology & Inflammation related

>  <Form> (643)
free base

>  <CAS> (643)
5957-80-2

>  <URL> (643)
https://www.selleckchem.com/products/carnosol.html

$$$$
S9136 Neochlorogenic acid.cdx
csChFnd80/07312315042D

 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
    2.4209    6.3081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5172    7.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3251    7.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7028    7.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515    8.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    2.0991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8404    3.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6896    3.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972    4.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1052    3.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1115    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   10.8992    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3239    1.4037    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
  2  3  1  0  0  0  0
  2 12  1  6  0  0  0
  3  4  1  0  0  0  0
  3 11  1  1  0  0  0
  4 13  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 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
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (644)
4271

>  <Formula> (644)
C16H18O9

>  <MolWeight> (644)
354.30872

>  <Cat> (644)
S9136

>  <Name> (644)
Neochlorogenic acid

>  <Synonyms> (644)
Neochlorogenate, 5-O-Caffeoylquinic acid

>  <Target> (644)
Antiviral,Bacterial,Immunology & Inflammation related

>  <Form> (644)
free base

>  <CAS> (644)
906-33-2

>  <URL> (644)
https://www.selleckchem.com/products/neochlorogenic-acid.html

$$$$
S9141 Berbamine.cdx
csChFnd80/07312315042D

 45 51  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    5.8617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654    6.2263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7398    7.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7530    8.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811    8.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1420    7.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222    9.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868   10.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    9.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768   12.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667   11.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333    4.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5608    5.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441    4.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9676    3.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289    2.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9667    1.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2134    1.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838    3.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194    1.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4867    1.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6709    1.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8120    1.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8116    3.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6855    3.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5028    3.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9441    3.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9436    5.3435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3255    5.7704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5784    7.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5820    8.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2121    7.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8633    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1914    8.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4561    7.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4681    6.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3154    4.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0661    6.8139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7893    9.8058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0017   10.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8347   11.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
  9 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  1  0  0  0
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 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
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 30 29  1  1  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
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 38 39  1  0  0  0  0
 35 39  2  0  0  0  0
 31 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41  7  1  0  0  0  0
  8 42  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
>  <Mol_ID> (645)
4276

>  <Formula> (645)
C37H40N2O6

>  <MolWeight> (645)
608.7233

>  <Cat> (645)
S9141

>  <Name> (645)
Berbamine

>  <Synonyms> (645)
BA, BBM

>  <Target> (645)
Apoptosis related,Bcr-Abl,CaMK,NF-¦ÊB

>  <Form> (645)
free base

>  <CAS> (645)
478-61-5

>  <URL> (645)
https://www.selleckchem.com/products/berbamine.html

$$$$
S9170 Engeletin.cdx
csChFnd80/07312315042D

 31 34  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    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  2  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
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    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
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  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
    8.4870    3.5000    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
    7.2746    1.4000    0.0000 C   0  0  2  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
    6.0622    3.5000    0.0000 O   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
    9.6995    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  3  2  0  0  0  0
  2 31  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  4 30  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 12  1  6  0  0  0
  8  9  1  0  0  0  0
  9 19  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  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 18  1  0  0  0  0
 16 17  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  6  0  0  0
 22 23  1  0  0  0  0
 22 27  1  6  0  0  0
 23 24  1  0  0  0  0
 23 28  1  1  0  0  0
 24 25  1  0  0  0  0
 24 29  1  6  0  0  0
M  END
>  <Mol_ID> (646)
4296

>  <Formula> (646)
C21H22O10

>  <MolWeight> (646)
434.39338

>  <Cat> (646)
S9170

>  <Name> (646)
Engeletin

>  <Synonyms> (646)
Dihydrokaempferol 3-rhamnoside

>  <Target> (646)
NF-¦ÊB

>  <Form> (646)
free base

>  <CAS> (646)
572-31-6

>  <URL> (646)
https://www.selleckchem.com/products/engeletin.html

$$$$
S9172 Phellodendrine.cdx
csChFnd80/07312315042D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  8  1  1  0  0  0  0
 17  1  1  0  0  0  0
 19  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  2  1  0  0  0  0
  2 26  1  6  0  0  0
  9  3  2  0  0  0  0
  7  3  1  0  0  0  0
  4  6  2  0  0  0  0
 11  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  8  1  0  0  0  0
 13  6  1  0  0  0  0
  7 18  1  0  0  0  0
 12  7  2  0  0  0  0
 10  9  1  0  0  0  0
 20 10  1  0  0  0  0
 15 10  2  0  0  0  0
 11 14  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
 14 16  1  0  0  0  0
 21 14  1  0  0  0  0
 23 15  1  0  0  0  0
 22 16  1  0  0  0  0
 18 17  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
>  <Mol_ID> (647)
4298

>  <Formula> (647)
C20H24NO4+

>  <MolWeight> (647)
342.40886

>  <Cat> (647)
S9172

>  <Name> (647)
Phellodendrine

>  <Target> (647)
Immunology & Inflammation related

>  <Form> (647)
free base

>  <CAS> (647)
6873-13-8

>  <URL> (647)
https://www.selleckchem.com/products/phellodendrine.html

$$$$
S9174 Xanthotoxol.cdx
csChFnd80/07312315042D

 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> (648)
4300

>  <Formula> (648)
C11H6O4

>  <MolWeight> (648)
202.16294

>  <Cat> (648)
S9174

>  <Name> (648)
Xanthotoxol

>  <Synonyms> (648)
8-Hydroxypsoralen, 8-Hydroxypsoralene, 8-Hydroxyfuranocoumarin, Psoralen

>  <Target> (648)
5-HT Receptor,Immunology & Inflammation related

>  <Form> (648)
free base

>  <CAS> (648)
2009-24-7

>  <URL> (648)
https://www.selleckchem.com/products/xanthotoxol.html

$$$$
S9182 Crebanine.cdx
csChFnd80/07312315042D

 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> (649)
4306

>  <Formula> (649)
C20H21NO4

>  <MolWeight> (649)
339.38504

>  <Cat> (649)
S9182

>  <Name> (649)
Crebanine

>  <Target> (649)
Apoptosis related

>  <Form> (649)
free base

>  <CAS> (649)
25127-29-1

>  <URL> (649)
https://www.selleckchem.com/products/crebanine.html

$$$$
S9184 Forsythoside B.cdx
csChFnd80/07312315042D

 53 57  0  0  0  0  0  0  0  0999 V2000
    9.6983    7.7016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6983    6.3013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9107    5.6012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1229    6.3013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1229    7.7016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9107    8.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3352    8.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5476    7.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7597    8.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9721    7.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9721    6.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1908    5.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    6.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    7.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1908    8.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6155    5.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9107    4.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2738    2.1004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4860    1.4003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6983    2.1004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2738    6.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    5.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    6.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    5.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4860    9.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    7.7016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    6.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0614    1.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6983   10.5022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9754    9.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9155   10.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2153   12.1814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8474   11.8962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5702   12.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2153   13.5817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7825   11.8442    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
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
  5  7  1  1  0  0  0
  3 18  1  1  0  0  0
  1 19  1  1  0  0  0
  4 20  1  6  0  0  0
  2 21  1  6  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
 28 21  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 19 32  1  0  0  0  0
 28 33  2  0  0  0  0
 31 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 31  1  0  0  0  0
 36 39  1  0  0  0  0
 35 40  1  0  0  0  0
 22 18  1  1  0  0  0
 27 42  1  6  0  0  0
 25 43  1  1  0  0  0
 26 41  1  6  0  0  0
 24 44  1  6  0  0  0
 45 32  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 45  1  0  0  0  0
 48 50  1  1  0  0  0
 48 51  1  6  0  0  0
 49 52  1  6  0  0  0
 50 53  1  0  0  0  0
M  END
>  <Mol_ID> (650)
4308

>  <Formula> (650)
C34H44O19

>  <MolWeight> (650)
756.70176

>  <Cat> (650)
S9184

>  <Name> (650)
Forsythoside B

>  <Target> (650)
Immunology & Inflammation related,Interleukins,I¦ÊB/IKK,NF-¦ÊB,TNF-alpha

>  <Form> (650)
free base

>  <CAS> (650)
81525-13-5

>  <URL> (650)
https://www.selleckchem.com/products/forsythoside-b.html

$$$$
S9185 Nitidine Chloride.cdx
csChFnd80/07312315042D

 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
    2.1857    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8534    2.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
    0.8273    0.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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> (651)
4309

>  <Formula> (651)
C21H18ClNO4

>  <MolWeight> (651)
383.82492

>  <Cat> (651)
S9185

>  <Name> (651)
Nitidine Chloride

>  <Target> (651)
Anti-infection

>  <Form> (651)
free base

>  <CAS> (651)
13063-04-2

>  <URL> (651)
https://www.selleckchem.com/products/nitidine-chloride.html

$$$$
S9190 Oroxin B.cdx
csChFnd80/07312315042D

 42 46  0  0  0  0  0  0  0  0999 V2000
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  7 17  2  0  0  0  0
  3 18  1  0  0  0  0
  1 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  6  0  0  0
 24 27  1  6  0  0  0
 23 28  1  1  0  0  0
 25 29  1  1  0  0  0
  2 30  1  0  0  0  0
 26 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 36 38  1  6  0  0  0
 34 39  1  6  0  0  0
 37 40  1  1  0  0  0
 35 41  1  1  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Mol_ID> (652)
4313

>  <Formula> (652)
C27H30O15

>  <MolWeight> (652)
594.5181

>  <Cat> (652)
S9190

>  <Name> (652)
Oroxin B

>  <Synonyms> (652)
Hypocretin-2

>  <Target> (652)
Akt,Apoptosis related,COX,PI3K,PTEN

>  <Form> (652)
free base

>  <CAS> (652)
114482-86-9

>  <URL> (652)
https://www.selleckchem.com/products/oroxin-b.html

$$$$

csChFnd80/07312315042D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.7688    8.1759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839    7.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7533    5.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    5.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    7.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2267    8.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    7.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9838    7.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3463    3.4493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769    4.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5054    4.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4958    2.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5300    1.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2295    0.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8952    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611    0.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1614    2.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6435    4.9499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9186    4.3718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
  2 10  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 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
 11 19  1  0  0  0  0
 14 19  2  0  0  0  0
 20 21  1  0  0  0  0
 13 20  2  0  0  0  0
  3 12  2  0  0  0  0
M  END
>  <Mol_ID> (653)
4333

>  <Formula> (653)
C16H11N3O2

>  <MolWeight> (653)
277.27744

>  <Cat> (653)
S2009

>  <Name> (653)
Indirubin-3'-monoxime

>  <Synonyms> (653)
Indirubin-3'-oxime

>  <Target> (653)
CDK

>  <Form> (653)
Free Base

>  <CAS> (653)
160807-49-8

>  <URL> (653)
http://www.selleck.cn/products/indirubin-3-monoxime.html

$$$$
S9234 Schaftoside.cdx
csChFnd80/07312315042D

 40 44  0  0  0  0  0  0  0  0999 V2000
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 12  2  0  0  0  0
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  1 13  1  0  0  0  0
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 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 14 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 21 29  1  0  0  0  0
 32 33  1  0  0  0  0
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 39 40  1  0  0  0  0
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 21  8  1  6  0  0  0
 32 11  1  1  0  0  0
M  END
>  <Mol_ID> (654)
4343

>  <Formula> (654)
C26H28O14

>  <MolWeight> (654)
564.49212

>  <Cat> (654)
S9234

>  <Name> (654)
Schaftoside

>  <Target> (654)
Lipase,MyD88,TLR

>  <CAS> (654)
51938-32-0

>  <URL> (654)
https://www.selleckchem.com/products/schaftoside.html

$$$$
S9245 Phellodendrine chloride.cdx
csChFnd80/07312315042D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.2846    3.6106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0684    4.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7097    3.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2833    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  1  0  0  0  0
  1 26  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  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 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 14  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 16  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
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 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (655)
4351

>  <Formula> (655)
C20H24ClNO4

>  <MolWeight> (655)
377.86186

>  <Cat> (655)
S9245

>  <Name> (655)
Phellodendrine chloride

>  <Target> (655)
Immunology & Inflammation related

>  <Form> (655)
free base

>  <CAS> (655)
104112-82-5

>  <URL> (655)
https://www.selleckchem.com/products/phellodendrine-chloride.html

$$$$

csChFnd80/07312315042D

 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
    8.4745    3.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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   13.3882    2.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8310    1.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    1.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    3.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6187    3.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380    3.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0504    3.9894    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (656)
4373

>  <Formula> (656)
C19H21N3O2S

>  <MolWeight> (656)
355.45394

>  <Cat> (656)
S2070

>  <Name> (656)
ISCK03

>  <Synonyms> (656)
N-(4-imidazol-1-yl phenyl)sulfonamide

>  <Target> (656)
c-Kit

>  <Form> (656)
Free Base

>  <CAS> (656)
945526-43-2

>  <URL> (656)
http://www.selleck.cn/products/isck03.html

$$$$
S9282 Isochlorogenic acid A.cdx
csChFnd80/07312315042D

 37 39  0  0  0  0  0  0  0  0999 V2000
    9.6993    4.4881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9118    5.1881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6993    3.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.4881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9118    6.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.3881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    3.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    5.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0119    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8117    1.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4908    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6333    1.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7615    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    3.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9738    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1863    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1863    6.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    7.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6112    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6112    6.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    8.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8235    7.2881    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
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  1  1  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 13 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  2  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  2  0  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 30  1  0  0  0  0
 28 32  2  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 35  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (657)
4379

>  <Formula> (657)
C25H24O12

>  <MolWeight> (657)
516.45086

>  <Cat> (657)
S9282

>  <Name> (657)
Isochlorogenic acid A

>  <Synonyms> (657)
3,5-dicaffeoylquinic acid

>  <Target> (657)
Others

>  <Form> (657)
free base

>  <CAS> (657)
2450-53-5

>  <URL> (657)
https://www.selleckchem.com/products/isochlorogenic-acid-a.html

$$$$
S9288 Casticin.cdx
csChFnd80/07312315042D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.6000    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    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    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
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  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
    8.4871    6.3000    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
    8.4871    3.5000    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
    9.6995    5.6000    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
    9.6995    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
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 O   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
  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
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  3  8  2  0  0  0  0
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M  END
>  <Mol_ID> (658)
4385

>  <Formula> (658)
C19H18O8

>  <MolWeight> (658)
374.34142

>  <Cat> (658)
S9288

>  <Name> (658)
Casticin

>  <Synonyms> (658)
Vitexicarpin

>  <Target> (658)
Immunology & Inflammation related

>  <Form> (658)
free base

>  <CAS> (658)
479-91-4

>  <URL> (658)
https://www.selleckchem.com/products/casticin.html

$$$$
S9295 Dauricine.cdx
csChFnd80/07312315042D

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 31  9  1  0  0  0  0
M  END
>  <Mol_ID> (659)
4391

>  <Formula> (659)
C38H44N2O6

>  <MolWeight> (659)
624.76576

>  <Cat> (659)
S9295

>  <Name> (659)
Dauricine

>  <Target> (659)
NF-¦ÊB

>  <Form> (659)
free base

>  <CAS> (659)
524-17-4

>  <URL> (659)
https://www.selleckchem.com/products/dauricine.html

$$$$
S9297 Kirenol.cdx
csChFnd80/07312315042D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6040    3.6807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8138    4.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (660)
4392

>  <Formula> (660)
C20H34O4

>  <MolWeight> (660)
338.48156

>  <Cat> (660)
S9297

>  <Name> (660)
Kirenol

>  <Target> (660)
Immunology & Inflammation related

>  <Form> (660)
free base

>  <CAS> (660)
52659-56-0

>  <URL> (660)
https://www.selleckchem.com/products/kirenol.html

$$$$
S9309 Micheliolide.cdx
csChFnd80/07312315042D

 21 23  0  0  0  0  0  0  0  0999 V2000
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  5  2  1  1  0  0  0
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  4  6  1  0  0  0  0
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  6 20  1  6  0  0  0
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M  END
>  <Mol_ID> (661)
4399

>  <Formula> (661)
C15H20O3

>  <MolWeight> (661)
248.3175

>  <Cat> (661)
S9309

>  <Name> (661)
Micheliolide

>  <Target> (661)
Immunology & Inflammation related

>  <Form> (661)
free base

>  <CAS> (661)
68370-47-8

>  <URL> (661)
https://www.selleckchem.com/products/micheliolide.html

$$$$
S9314 Atractylenolide II.cdx
csChFnd80/07312315042D

 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
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 14  3  1  0  0  0  0
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M  END
>  <Mol_ID> (662)
4404

>  <Formula> (662)
C15H20O2

>  <MolWeight> (662)
232.3181

>  <Cat> (662)
S9314

>  <Name> (662)
Atractylenolide II

>  <Synonyms> (662)
Asterolide, 2-Atractylenolide

>  <Target> (662)
Others

>  <Form> (662)
free base

>  <CAS> (662)
73069-14-4

>  <URL> (662)
https://www.selleckchem.com/products/atractylenolide-ii.html

$$$$
S9315 Praeruptorin A.cdx
csChFnd80/07312315042D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (663)
4405

>  <Formula> (663)
C21H22O7

>  <MolWeight> (663)
386.39518

>  <Cat> (663)
S9315

>  <Name> (663)
Praeruptorin A

>  <Target> (663)
Akt,Calcium Channel,p38 MAPK

>  <Form> (663)
free base

>  <CAS> (663)
73069-25-7

>  <URL> (663)
https://www.selleckchem.com/products/praeruptorin-a-1.html

$$$$
S5640 Ethyl caffeate.cdx
csChFnd80/07312315042D

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M  END
>  <Mol_ID> (664)
4448

>  <Formula> (664)
C11H12O4

>  <MolWeight> (664)
208.21058

>  <Cat> (664)
S5640

>  <Name> (664)
Ethyl caffeate

>  <Synonyms> (664)
ETHYL 3, 4-DIHYDROXYCINNAMATE

>  <Target> (664)
COX,NF-¦ÊB,NOS,PGES

>  <CAS> (664)
102-37-4

>  <URL> (664)
https://www.selleckchem.com/products/ethyl-caffeate.html

$$$$
S9046 Berberine.cdx
csChFnd80/07312315042D

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M  END
>  <Mol_ID> (665)
4490

>  <Formula> (665)
C20H18NO4+

>  <MolWeight> (665)
336.36122

>  <Cat> (665)
S9046

>  <Name> (665)
Berberine

>  <Synonyms> (665)
Umbellatine

>  <Target> (665)
Bacterial

>  <Form> (665)
free base

>  <CAS> (665)
2086-83-1

>  <URL> (665)
https://www.selleckchem.com/products/berberine.html

$$$$
S9024 AKBA.cdx
csChFnd80/07312315042D

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>  <Mol_ID> (666)
4498

>  <Formula> (666)
C32H48O5

>  <MolWeight> (666)
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>  <Cat> (666)
S9024

>  <Name> (666)
3-O-Acetyl-11-keto-¦Â-boswellic acid (AKBA)

>  <Synonyms> (666)
FA42758

>  <Target> (666)
Lipoxygenase

>  <CAS> (666)
67416-61-9

>  <URL> (666)
https://www.selleckchem.com/products/akba.html

$$$$
S9035 Isovitexin.cdx
csChFnd80/07312315042D

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  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
  6 12  1  0  0  0  0
  6 13  1  6  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  9 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  1  0  0  0
 12 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  6  0  0  0
 17 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 24  2  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
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (667)
4500

>  <Formula> (667)
C21H20O10

>  <MolWeight> (667)
432.3775

>  <Cat> (667)
S9035

>  <Name> (667)
Isovitexin

>  <Synonyms> (667)
saponaretin, Apigenin-6-C-glucoside

>  <Target> (667)
Immunology & Inflammation related

>  <Form> (667)
free base

>  <CAS> (667)
29702-25-8

>  <URL> (667)
https://www.selleckchem.com/products/isovitexin.html

$$$$
S9022 20S-Ginsenoside Rg3.cdx
csChFnd80/07312315042D

 59 64  0  0  0  0  0  0  0  0999 V2000
   14.9481    8.4885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6888    7.7888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9205    5.5735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1002    7.7888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3595    8.5117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7078    3.4979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1331    6.2729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7078    2.0754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9481    9.9809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6846    6.2729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1002    6.2964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4952    1.3991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9205    4.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952    4.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1331    7.6722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8177    5.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846    7.6722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.6888   10.7038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9205    8.4184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   16.2540    8.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6888    6.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8177    8.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3595    5.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0703    9.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7204   11.6599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5584    7.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2417   14.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8220   13.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    1.3759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952    5.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719    8.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9248    7.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6888   12.1030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6888    8.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1002    9.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0908   12.9192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    9.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467    4.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4445    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2608    4.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4462   13.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0730   11.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7078   10.4939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232    5.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4146   12.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3091   15.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6642   15.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9248   11.1702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1002    4.9671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3595    7.2758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5831   10.7164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  9  1  1  0  0  0  0
 26  1  1  0  0  0  0
  1 40  1  6  0  0  0
  5  2  1  0  0  0  0
 27  2  1  0  0  0  0
  2 42  1  1  0  0  0
  3  7  1  0  0  0  0
 10  3  1  0  0  0  0
  3 13  1  6  0  0  0
  4  5  1  0  0  0  0
 28  4  1  0  0  0  0
  4 43  1  1  0  0  0
  4 11  1  0  0  0  0
  5 58  1  6  0  0  0
  5 22  1  0  0  0  0
  6 13  1  1  0  0  0
  8  6  1  0  0  0  0
 14  6  1  0  0  0  0
  7 24  1  1  0  0  0
 15  7  1  0  0  0  0
 12  8  1  0  0  0  0
  8 35  1  6  0  0  0
 19  9  1  0  0  0  0
 23  9  1  0  0  0  0
  9 56  1  1  0  0  0
 10 36  1  1  0  0  0
 10 17  1  0  0  0  0
 11 29  1  0  0  0  0
 16 11  1  0  0  0  0
 11 57  1  6  0  0  0
 12 37  1  1  0  0  0
 12 18  1  0  0  0  0
 21 14  1  0  0  0  0
 20 15  1  0  0  0  0
 25 16  1  0  0  0  0
 47 16  1  0  0  0  0
 48 16  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  6  0  0  0
 18 21  1  0  0  0  0
 18 39  1  6  0  0  0
 22 19  1  0  0  0  0
 19 41  1  1  0  0  0
 20 45  1  1  0  0  0
 21 46  1  1  0  0  0
 31 23  1  0  0  0  0
 23 30  1  0  0  0  0
 25 24  1  1  0  0  0
 32 25  1  0  0  0  0
 30 26  1  0  0  0  0
 29 27  1  0  0  0  0
 32 28  1  0  0  0  0
 31 44  1  1  0  0  0
 50 31  1  0  0  0  0
 31 53  1  6  0  0  0
 33 34  2  0  0  0  0
 54 33  1  0  0  0  0
 55 33  1  0  0  0  0
 34 49  1  0  0  0  0
 51 45  1  0  0  0  0
 52 46  1  0  0  0  0
 49 50  1  0  0  0  0
 23 59  1  6  0  0  0
M  END
>  <Mol_ID> (668)
4512

>  <Formula> (668)
C42H72O13

>  <MolWeight> (668)
785.01328

>  <Cat> (668)
S9022

>  <Name> (668)
20S-Ginsenoside Rg3

>  <Synonyms> (668)
3b-[2-O-b-D-Glucopyranosyl-b-D-glucopyranosyl)oxy]-dammar-24-ene-12b, 20 diol

>  <Target> (668)
Immunology & Inflammation related

>  <Form> (668)
free base

>  <CAS> (668)
14197-60-5

>  <URL> (668)
https://www.selleckchem.com/products/20s-ginsenoside-rg3.html

$$$$
S9040 Maslinic acid.cdx
csChFnd80/07312315042D

 37 41  0  0  0  0  0  0  0  0999 V2000
    6.0710    3.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2863    4.0294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8803    4.0294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0710    1.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1251    4.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2863    5.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160    3.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3009    2.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    3.3308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8803    5.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160    6.1056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0710    6.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    4.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    1.9336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4401    4.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    4.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    5.4070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5160    7.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    3.3308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9563    6.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8630    4.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    8.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    1.9336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1437    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9563    7.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1124    5.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7547    3.1635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0178    9.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4299    9.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9149    2.5338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5703    4.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6159    0.3642    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  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  6  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 35  1  6  0  0  0
  4 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
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 36  1  1  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 37  1  6  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  1  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  6  0  0  0
 21 25  1  0  0  0  0
 22 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  2  0  0  0  0
 24 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 29  1  0  0  0  0
 25 34  1  1  0  0  0
M  END
>  <Mol_ID> (669)
4513

>  <Formula> (669)
C30H48O4

>  <MolWeight> (669)
472.69972

>  <Cat> (669)
S9040

>  <Name> (669)
Maslinic acid

>  <Synonyms> (669)
Crategolic Acid, 2¦Á-Hydroxyoleanoic Acid

>  <Target> (669)
NF-¦ÊB

>  <Form> (669)
free base

>  <CAS> (669)
4373-41-5

>  <URL> (669)
https://www.selleckchem.com/products/maslinic-acid.html

$$$$
S9341 3,4-Dimethoxycinnamic acid.cdx
csChFnd80/07312315042D

 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> (670)
4530

>  <Formula> (670)
C11H12O4

>  <MolWeight> (670)
208.21058

>  <Cat> (670)
S9341

>  <Name> (670)
3,4-Dimethoxycinnamic acid

>  <Synonyms> (670)
Caffeic acid dimethyl ether

>  <Target> (670)
Anti-infection

>  <Form> (670)
free base

>  <CAS> (670)
2316-26-9

>  <URL> (670)
https://www.selleckchem.com/products/3-4-dimethoxycinnamic-acid.html

$$$$
S9338 Octyl gallate.cdx
csChFnd80/07312315042D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.6508    3.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    4.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    3.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760    3.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    5.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114    4.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2876    4.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7124    4.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9261    3.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1372    4.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3510    3.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5621    4.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7758    3.4676    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
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  9 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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (671)
4547

>  <Formula> (671)
C15H22O5

>  <MolWeight> (671)
282.33218

>  <Cat> (671)
S9338

>  <Name> (671)
Octyl gallate

>  <Synonyms> (671)
Progallin O, n-Ocyl gallate, Stabilizer GA-8, Gallic acid octyl ester

>  <Target> (671)
Others

>  <Form> (671)
free base

>  <CAS> (671)
1034-01-1

>  <URL> (671)
https://www.selleckchem.com/products/octyl-gallate.html

$$$$
S5709 Norgestrel.cdx
csChFnd80/07312315042D

 27 30  0  0  0  0  0  0  0  0999 V2000
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    3.6825    3.5451    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
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  2  7  1  0  0  0  0
  2 23  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  6  0  0  0
  3 27  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
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  6 13  1  0  0  0  0
  6 24  1  1  0  0  0
  7  8  1  0  0  0  0
  9 14  3  0  0  0  0
 10 12  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  6  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 26  1  1  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (672)
4573

>  <Formula> (672)
C21H28O2

>  <MolWeight> (672)
312.44582

>  <Cat> (672)
S5709

>  <Name> (672)
Norgestrel

>  <Synonyms> (672)
WY-3707, SH-70850, SH-850, FH 122-A

>  <Target> (672)
ROS

>  <Form> (672)
free base

>  <CAS> (672)
6533-00-2

>  <URL> (672)
http://selleckchem.com/products/norgestrel.html

$$$$

csChFnd80/07312315042D

 19 18  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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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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  9 17  1  0  0  0  0
 17 18  3  0  0  0  0
M  END
>  <Mol_ID> (673)
4601

>  <Formula> (673)
C13H21N5O

>  <MolWeight> (673)
263.33874

>  <Cat> (673)
S4366

>  <Name> (673)
Pinacidil

>  <Synonyms> (673)
N/A

>  <Target> (673)
Others

>  <Form> (673)
Free Base

>  <CAS> (673)
85371-64-8

>  <URL> (673)
http://www.selleckchem.com/products/pinacidil.html

$$$$

csChFnd80/07312315042D

 42 44  0  0  0  0  0  0  0  0999 V2000
    2.2264    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8637    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  8  1  0  0  0  0
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 13  7  1  0  0  0  0
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 22  9  1  0  0  0  0
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 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
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M  END
>  <Mol_ID> (674)
4618

>  <Formula> (674)
C29H37N7O5S

>  <MolWeight> (674)
595.71298

>  <Cat> (674)
S5078

>  <Name> (674)
Osimertinib mesylate

>  <Synonyms> (674)
AZD9291 mesylate

>  <Target> (674)
EGFR

>  <Form> (674)
mesylate

>  <CAS> (674)
1421373-66-1

>  <URL> (674)
http://www.selleckchem.com/products/osimertinib-mesylate.html

$$$$

csChFnd80/07312315042D

 19 19  0  0  0  0  0  0  0  0999 V2000
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  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
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M  END
>  <Mol_ID> (675)
4629

>  <Formula> (675)
C13H12Cl2O4

>  <MolWeight> (675)
303.13798

>  <Cat> (675)
S5561

>  <Name> (675)
Ethacrynic Acid

>  <Synonyms> (675)
N/A

>  <Target> (675)
Others

>  <Form> (675)
Free Base

>  <CAS> (675)
58-54-8

>  <URL> (675)
http://www.selleckchem.com/products/ethacrynic-acid.html

$$$$

csChFnd80/07312315042D

 22 24  0  0  0  0  0  0  0  0999 V2000
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  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
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M  END
>  <Mol_ID> (676)
4701

>  <Formula> (676)
C17H13N3O2

>  <MolWeight> (676)
291.30402

>  <Cat> (676)
S5772

>  <Name> (676)
AS-8351

>  <Synonyms> (676)
N/A

>  <Target> (676)
Histone Demethylase

>  <Form> (676)
Free Base

>  <CAS> (676)
796-42-9

>  <URL> (676)
http://www.selleckchem.com/products/as-8351.html

$$$$

csChFnd80/07312315042D

 34 38  0  0  0  0  0  0  0  0999 V2000
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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
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  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 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  2  0  0  0  0
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 12 18  2  0  0  0  0
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 17 22  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
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M  END
>  <Mol_ID> (677)
4708

>  <Formula> (677)
C28H27NO4S

>  <MolWeight> (677)
473.58328

>  <Cat> (677)
S5781

>  <Name> (677)
Raloxifene

>  <Synonyms> (677)
Keoxifene, Pharoxifene, LY-139481, LY-156758, CCRIS-7129

>  <Target> (677)
Estrogen/progestogen Receptor

>  <Form> (677)
Free Base

>  <CAS> (677)
84449-90-1

>  <URL> (677)
http://www.selleckchem.com/products/raloxifene.html

$$$$

csChFnd80/07312315042D

 20 22  0  0  0  0  0  0  0  0999 V2000
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  2  3  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
  5  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 10  2  0  0  0  0
  3 12  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
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 16 19  1  0  0  0  0
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M  END
>  <Mol_ID> (678)
4713

>  <Formula> (678)
C16H17BrN2S

>  <MolWeight> (678)
349.28858

>  <Cat> (678)
S5791

>  <Name> (678)
Cyclic Pifithrin-¦Á hydrobromide

>  <Synonyms> (678)
N/A

>  <Target> (678)
p53

>  <Form> (678)
hydrobromide

>  <CAS> (678)
511296-88-1

>  <URL> (678)
http://www.selleckchem.com/products/cyclic-pifithrin-hydrobromide.html

$$$$

csChFnd80/07312315042D

 29 31  0  0  0  0  0  0  0  0999 V2000
    7.3030    3.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0723    1.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0888    4.0465    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  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  2 11  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
 15 20  1  0  0  0  0
 10 18  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  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
 21 24  1  0  0  0  0
  5 21  1  0  0  0  0
M  END
>  <Mol_ID> (679)
4731

>  <Formula> (679)
C18H19F3N2O4S2

>  <MolWeight> (679)
448.4796696

>  <Cat> (679)
S5815

>  <Name> (679)
WAY-316606

>  <Synonyms> (679)
N/A

>  <Target> (679)
SFRP,Wnt/beta-catenin

>  <Form> (679)
Free Base

>  <CAS> (679)
915759-45-4

>  <URL> (679)
http://www.selleckchem.com/products/way-316606.html

$$$$

csChFnd80/07312315042D

 87 96  0  0  0  0  0  0  0  0999 V2000
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4754

>  <Formula> (683)
C29H25N3O4S

>  <MolWeight> (683)
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N/A

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Ferroptosis,Nrf2

>  <Form> (683)
Free Base

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846557-71-9

>  <URL> (683)
http://www.selleckchem.com/products/ml385.html

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4755

>  <Formula> (684)
C22H21F3N6O2

>  <MolWeight> (684)
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>  <Cat> (684)
S8801

>  <Name> (684)
CC-90003

>  <Synonyms> (684)
N/A

>  <Target> (684)
ERK

>  <Form> (684)
Free Base

>  <CAS> (684)
1621999-82-3

>  <URL> (684)
http://www.selleckchem.com/products/cc-90003.html

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csChFnd80/07312315042D

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4757

>  <Formula> (685)
C17H13ClN2O3

>  <MolWeight> (685)
328.74972

>  <Cat> (685)
S8813

>  <Name> (685)
LIT-927

>  <Synonyms> (685)
N/A

>  <Target> (685)
CXCR

>  <Form> (685)
Free Base

>  <CAS> (685)
2172879-52-4

>  <URL> (685)
http://www.selleckchem.com/products/lit-927.html

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 25 28  0  0  0  0  0  0  0  0999 V2000
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4758

>  <Formula> (686)
C17H11NO7

>  <MolWeight> (686)
341.27174

>  <Cat> (686)
S9193

>  <Name> (686)
Aristolochic acid A

>  <Synonyms> (686)
Aristolochic Acid I, Aristolochin, Aristolochine, TR 1736

>  <Target> (686)
AP-1,NF-¦ÊB

>  <Form> (686)
Free Base

>  <CAS> (686)
313-67-7

>  <URL> (686)
http://www.selleckchem.com/products/aristolochic-acid-a.html

$$$$

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    5.8934    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8934    8.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1059    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6810    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236    7.3876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0419    8.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420    9.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569   13.6935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6570   14.7658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2785   14.5228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7996   13.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   15.5952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   15.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   16.9108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9576   17.9831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2362   17.1538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1359   16.0814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8150   19.5419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3567   11.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2567   10.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7430    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7430    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9555    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1679    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3804    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3804    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1679    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9555    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5927    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  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
  2 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  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
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 14 19  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 22 24  1  0  0  0  0
 15 22  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  1  0  0  0
 36 37  1  0  0  0  0
 27 35  1  0  0  0  0
 27 26  1  1  0  0  0
 12 26  1  1  0  0  0
 38 39  1  0  0  0  0
 13 38  2  0  0  0  0
 11 21  1  0  0  0  0
 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 42 47  2  0  0  0  0
 45 48  1  0  0  0  0
 41 42  1  0  0  0  0
  1 40  1  0  0  0  0
M  END
>  <Mol_ID> (687)
4783

>  <Formula> (687)
C31H42O17

>  <MolWeight> (687)
686.65498

>  <Cat> (687)
S9473

>  <Name> (687)
Nuzhenide

>  <Synonyms> (687)
Specnuezhenide

>  <Target> (687)
Others

>  <Form> (687)
Free Base

>  <CAS> (687)
39011-92-2

>  <URL> (687)
http://www.selleckchem.com/products/nuzhenide.html

$$$$

csChFnd80/07312315042D

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    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
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    6.1465    6.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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 27 20  1  0  0  0  0
 27 25  1  0  0  0  0
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M  END
>  <Mol_ID> (688)
4804

>  <Formula> (688)
C30H48O5

>  <MolWeight> (688)
488.69912

>  <Cat> (688)
S9514

>  <Name> (688)
Rotundic acid

>  <Synonyms> (688)
Rutundic acid

>  <Target> (688)
Akt,mTOR,p38 MAPK

>  <Form> (688)
Free Base

>  <CAS> (688)
20137-37-5

>  <URL> (688)
http://www.selleckchem.com/products/rotundic-acid.html

$$$$

csChFnd80/07312315042D

 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
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    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
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 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (689)
4817

>  <Formula> (689)
C10H8O5

>  <MolWeight> (689)
208.16752

>  <Cat> (689)
S9503

>  <Name> (689)
Fraxetin

>  <Synonyms> (689)
7,8-dihydroxy-6-methoxy coumarin

>  <Target> (689)
Heme Oxygenase

>  <Form> (689)
free base

>  <CAS> (689)
574-84-5

>  <URL> (689)
https://www.selleckchem.com/products/fraxetin.html

$$$$

csChFnd80/07312315042D

 22 24  0  0  0  0  0  0  0  0999 V2000
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5792    1.4000    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
    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
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    7.7768    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8644    4.6775    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  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> (690)
5051

>  <Formula> (690)
C14H21N5O2S

>  <MolWeight> (690)
323.41384

>  <Cat> (690)
S8765

>  <Name> (690)
Abrocitinib (PF-04965842)

>  <Synonyms> (690)
N/A

>  <Target> (690)
JAK

>  <Form> (690)
free base

>  <CAS> (690)
1622902-68-4

>  <URL> (690)
http://www.selleck.cn/products/pf-04965842.html

$$$$

csChFnd80/07312315042D

 35 38  0  0  0  0  0  0  0  0999 V2000
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    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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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 16  1  0  0  0  0
 10 17  1  0  0  0  0
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5053

>  <Formula> (691)
C24H26FN7O3

>  <MolWeight> (691)
479.5067432

>  <Cat> (691)
S8780

>  <Name> (691)
AZD3229

>  <Synonyms> (691)
N/A

>  <Target> (691)
c-Kit,PDGFR

>  <Form> (691)
free base

>  <CAS> (691)
2248003-60-1

>  <URL> (691)
http://www.selleck.cn/products/azd3229.html

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    2.2065    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
  3  5  2  0  0  0  0
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  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (692)
5060

>  <Formula> (692)
C4H11N3O3

>  <MolWeight> (692)
149.14844

>  <Cat> (692)
S6023

>  <Name> (692)
Creatine monohydrate

>  <Synonyms> (692)
Methylguanidoacetic acid monohydrate

>  <Target> (692)
Others

>  <Form> (692)
monohydrate

>  <CAS> (692)
6020-87-7

>  <URL> (692)
http://www.selleck.cn/products/creatine-monohydrate.html

$$$$

csChFnd80/07312315042D

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 12  7  1  0  0  0  0
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>  <Mol_ID> (693)
5108

>  <Formula> (693)
C18H21F2N7O

>  <MolWeight> (693)
389.4024464

>  <Cat> (693)
S8804

>  <Name> (693)
Brepocitinib (PF-06700841)

>  <Synonyms> (693)
PF-841

>  <Target> (693)
JAK

>  <Form> (693)
Free Base

>  <CAS> (693)
1883299-62-4

>  <URL> (693)
http://www.selleck.cn/products/pf-06700841.html

$$$$

csChFnd80/07312315042D

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M  END
>  <Mol_ID> (694)
5120

>  <Formula> (694)
C15H8O6

>  <MolWeight> (694)
284.22042

>  <Cat> (694)
S2400

>  <Name> (694)
Rheic Acid

>  <Synonyms> (694)
Rhein, Monorhein, NSC 38629, Rheinic Acid

>  <Target> (694)
FTO,Immunology & Inflammation related

>  <Form> (694)
Free Base

>  <CAS> (694)
478-43-3

>  <URL> (694)
http://www.selleck.cn/products/Rhein-Monorhein.html

$$$$

csChFnd80/07312315042D

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>  <Mol_ID> (695)
5124

>  <Formula> (695)
C23H21N5O3

>  <MolWeight> (695)
415.44454

>  <Cat> (695)
S2780

>  <Name> (695)
I-BET151 (GSK1210151A)

>  <Synonyms> (695)
N/A

>  <Target> (695)
Epigenetic Reader Domain

>  <Form> (695)
Free Base

>  <CAS> (695)
1300031-49-5

>  <URL> (695)
http://www.selleck.cn/products/i-bet151-gsk1210151a.html

$$$$

csChFnd80/07312315042D

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   10.8951    4.8976    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   12.1075    4.1976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (696)
5126

>  <Formula> (696)
C13H8Cl2N2O4

>  <MolWeight> (696)
327.11962

>  <Cat> (696)
S3030

>  <Name> (696)
Niclosamide (BAY2353)

>  <Synonyms> (696)
Niclocide, NSC 178296

>  <Target> (696)
Autophagy,STAT

>  <Form> (696)
Free Base

>  <CAS> (696)
50-65-7

>  <URL> (696)
http://www.selleck.cn/products/niclosamide-niclocide.html

$$$$

csChFnd80/07312315042D

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    0.0000    1.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0244    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
  3  8  2  0  0  0  0
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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (697)
5139

>  <Formula> (697)
C19H22ClN5O

>  <MolWeight> (697)
371.86388

>  <Cat> (697)
S5857

>  <Name> (697)
Trazodone

>  <Synonyms> (697)
AF-1161

>  <Target> (697)
5-HT Receptor

>  <Form> (697)
Free Base

>  <CAS> (697)
19794-93-5

>  <URL> (697)
http://www.selleck.cn/products/trazodone.html

$$$$

csChFnd80/07312315042D

 13 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (698)
5155

>  <Formula> (698)
C6H13NO5

>  <MolWeight> (698)
179.17112

>  <Cat> (698)
S6400

>  <Name> (698)
Glucosamine

>  <Synonyms> (698)
2-amino-2-deoxy-D-glucose

>  <Target> (698)
HIF

>  <Form> (698)
Free Base

>  <CAS> (698)
3416-24-8

>  <URL> (698)
http://www.selleck.cn/products/glucosamine.html

$$$$

csChFnd80/07312315042D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (699)
5166

>  <Formula> (699)
C23H26N6O2

>  <MolWeight> (699)
418.49154

>  <Cat> (699)
S6414

>  <Name> (699)
Apilimod (STA-5326)

>  <Synonyms> (699)
STA-5326

>  <Target> (699)
Interleukins,PIKfyve

>  <Form> (699)
Free Base

>  <CAS> (699)
541550-19-0

>  <URL> (699)
http://www.selleck.cn/products/apilimod.html

$$$$

csChFnd80/07312315042D

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>  <Mol_ID> (700)
5172

>  <Formula> (700)
C35H52O5S2

>  <MolWeight> (700)
616.91438

>  <Cat> (700)
S6420

>  <Name> (700)
AGI 1067

>  <Synonyms> (700)
N/A

>  <Target> (700)
Others

>  <Form> (700)
Free Base

>  <CAS> (700)
216167-82-7

>  <URL> (700)
http://www.selleck.cn/products/agi-1067.html

$$$$

csChFnd80/07312315042D

 44 47  0  0  0  0  0  0  0  0999 V2000
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   13.3704    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7369    4.1954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3714    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5778    4.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5143    4.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7369    2.8043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5790    2.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3714    0.7005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7900    4.8955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2965    4.1982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5265    2.1055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9527    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7909    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5847    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    4.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2965    2.8086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5265    0.7113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0052    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7909    0.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6506    4.9110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4306    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340    4.2086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6506    6.3176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4306    4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6405    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6417    4.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8503    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    6.3195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4337    8.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8504    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6417    6.2989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    7.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0618    4.8997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2761    4.1987    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  2  1  1  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 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  6  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  1  0  0  0
 13 19  1  0  0  0  0
 14 20  1  1  0  0  0
 14 19  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  6  0  0  0
 21 25  2  0  0  0  0
 26 23  1  1  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  6  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  2  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  6  0  0  0
 34 39  1  6  0  0  0
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 35 40  2  0  0  0  0
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 37 42  1  1  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
>  <Mol_ID> (701)
5178

>  <Formula> (701)
C29H36O15

>  <MolWeight> (701)
624.58714

>  <Cat> (701)
S6426

>  <Name> (701)
Hesperidin methylchalcone

>  <Synonyms> (701)
N/A

>  <Target> (701)
Others

>  <Form> (701)
Free Base

>  <CAS> (701)
24292-52-2

>  <URL> (701)
https://www.selleckchem.com/products/hesperidin-methylchalcone.html

$$$$

csChFnd80/07312315042D

 14 14  0  0  0  0  0  0  0  0999 V2000
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    2.4228    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3108    3.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1118    3.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8481    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0603    2.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    2.0982    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
  2  7  1  0  0  0  0
  3  8  1  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
  5 12  1  0  0  0  0
  8 12  2  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (702)
5182

>  <Formula> (702)
C13H18O

>  <MolWeight> (702)
190.28142

>  <Cat> (702)
S6431

>  <Name> (702)
Damascenone

>  <Synonyms> (702)
N/A

>  <Target> (702)
Others

>  <Form> (702)
Free Base

>  <CAS> (702)
23696-85-7

>  <URL> (702)
http://www.selleck.cn/products/damascenone.html

$$$$

csChFnd80/07312315042D

 47 49  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 N   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
    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
    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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   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
    7.2746    1.4000    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
    6.0622    8.4000    0.0000 C   0  0  1  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
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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 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    7.7000    0.0000 O   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
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6000    0.0000 O   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
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 O   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
    0.0000    9.1000    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
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.1000    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  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
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  9 15  1  0  0  0  0
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 11 17  2  0  0  0  0
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 14 19  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  6  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  6  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  2  0  0  0  0
 29 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  2  0  0  0  0
 33 39  1  0  0  0  0
 35 40  1  0  0  0  0
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 37 43  1  0  0  0  0
 39 44  1  0  0  0  0
 41 45  1  0  0  0  0
 43 46  1  0  0  0  0
 45 47  1  0  0  0  0
M  END
>  <Mol_ID> (703)
5189

>  <Formula> (703)
C33H44N4O10

>  <MolWeight> (703)
656.72326

>  <Cat> (703)
S6441

>  <Name> (703)
Riboflavin Tetrabutyrate

>  <Synonyms> (703)
N/A

>  <Target> (703)
Others

>  <Form> (703)
Tetrabutyrate

>  <CAS> (703)
752-56-7

>  <URL> (703)
http://www.selleck.cn/products/riboflavin-tetrabutyrate.html

$$$$

csChFnd80/07312315042D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    9.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958   10.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035   10.4694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8347    9.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715   10.0861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2673    7.7142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6367    7.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0693    6.0917    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 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
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (704)
5229

>  <Formula> (704)
C19H18N4O3

>  <MolWeight> (704)
350.37122

>  <Cat> (704)
S8684

>  <Name> (704)
Selective JAK3 inhibitor 1

>  <Synonyms> (704)
N/A

>  <Target> (704)
JAK

>  <Form> (704)
Free Base

>  <CAS> (704)
1443235-95-7

>  <URL> (704)
http://www.selleck.cn/products/selective-jak3-inhibitor-1.html

$$$$

csChFnd80/07312315042D

 32 36  0  0  0  0  0  0  0  0999 V2000
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    5.0049    8.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465    8.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.1246    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
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 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
  7 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  7  2  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 23  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
>  <Mol_ID> (705)
5230

>  <Formula> (705)
C23H20FN7O

>  <MolWeight> (705)
429.4496032

>  <Cat> (705)
S8693

>  <Name> (705)
Selective PI3K¦Ä Inhibitor 1 (compound 7n)

>  <Synonyms> (705)
N/A

>  <Target> (705)
PI3K

>  <Form> (705)
Free Base

>  <CAS> (705)
2088525-31-7

>  <URL> (705)
http://www.selleck.cn/products/selective-pi3k-inhibitor-1.html

$$$$

csChFnd80/07312315042D

 50 56  0  0  0  0  0  0  0  0999 V2000
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 33 29  1  0  0  0  0
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 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
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 39 34  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 20 44  1  1  0  0  0
 44 45  1  0  0  0  0
  8 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 47 50  1  0  0  0  0
M  END
>  <Mol_ID> (706)
5231

>  <Formula> (706)
C37H41N9O3S

>  <MolWeight> (706)
691.84494

>  <Cat> (706)
S8701

>  <Name> (706)
MK-8353 (SCH900353)

>  <Synonyms> (706)
N/A

>  <Target> (706)
ERK

>  <Form> (706)
Free Base

>  <CAS> (706)
1184173-73-6

>  <URL> (706)
http://www.selleck.cn/products/mk-8353-sch900353.html

$$$$

csChFnd80/07312315042D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
  3 15  1  0  0  0  0
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 16 24  1  6  0  0  0
M  END
>  <Mol_ID> (707)
6478

>  <Formula> (707)
C14H14ClFN8

>  <MolWeight> (707)
348.7659632

>  <Cat> (707)
S2162

>  <Name> (707)
AZD1480

>  <Synonyms> (707)
N/A

>  <Target> (707)
JAK

>  <Form> (707)
free base

>  <CAS> (707)
935666-88-9

>  <URL> (707)
http://www.selleck.cn/products/AZD1480.html

$$$$

csChFnd80/07312315042D

 21 23  0  0  0  0  0  0  0  0999 V2000
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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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 11 14  1  0  0  0  0
  2  8  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
 19 21  1  0  0  0  0
  4 16  1  0  0  0  0
M  END
>  <Mol_ID> (708)
6495

>  <Formula> (708)
C16H13ClN4

>  <MolWeight> (708)
296.75422

>  <Cat> (708)
S6499

>  <Name> (708)
PF-6260933

>  <Synonyms> (708)
PF-06260933

>  <Target> (708)
MAP4K

>  <Form> (708)
free base

>  <CAS> (708)
1811510-56-1

>  <URL> (708)
http://www.selleck.cn/products/pf-6260933.html

$$$$

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free base

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333745-53-2

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http://www.selleck.cn/products/lx2343.html

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>  <Synonyms> (710)
N/A

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mTOR,PI3K

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free base

>  <CAS> (710)
1032754-81-6

>  <URL> (710)
http://www.selleck.cn/products/gne-477.html

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6512

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C16H15N3O2

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281.3092

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S6521

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WHI-P258

>  <Synonyms> (711)
N/A

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JAK

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free base

>  <CAS> (711)
21561-09-1

>  <URL> (711)
http://www.selleck.cn/products/whi-p258.html

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free base

>  <CAS> (712)
195371-52-9

>  <URL> (712)
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free base

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>  <URL> (713)
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N/A

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free base

>  <CAS> (714)
1952236-05-3

>  <URL> (714)
http://www.selleck.cn/products/mtx-211.html

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6527

>  <Formula> (715)
C23H19F3N8O

>  <MolWeight> (715)
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>  <Cat> (715)
S6544

>  <Name> (715)
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>  <Synonyms> (715)
N/A

>  <Target> (715)
Casein Kinase

>  <Form> (715)
free base

>  <CAS> (715)
1454585-06-8

>  <URL> (715)
http://www.selleck.cn/products/sr-3029.html

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>  <Synonyms> (716)
N/A

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>  <Form> (716)
free base

>  <CAS> (716)
315703-52-7

>  <URL> (716)
http://www.selleck.cn/products/jk184.html

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N/A

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1796596-46-7

>  <URL> (717)
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PI4K

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free base

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1513879-19-0

>  <URL> (719)
http://www.selleck.cn/products/kdu691.html

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N/A

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Casein Kinase

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free base

>  <CAS> (720)
1353867-91-0

>  <URL> (720)
http://www.selleck.cn/products/longdaysin.html

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>  <CAS> (721)
677331-12-3

>  <URL> (721)
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free base

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2361659-62-1

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http://www.selleck.cn/products/gsk8612.html

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AM580

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N/A

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Retinoid Receptor

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Free Base

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102121-60-8

>  <URL> (723)
http://www.selleck.cn/products/am580.html

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C18H24N6O

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>  <Name> (724)
Bohemine

>  <Synonyms> (724)
N/A

>  <Target> (724)
CDK

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Free Base

>  <CAS> (724)
189232-42-6

>  <URL> (724)
http://www.selleck.cn/products/bohemine.html

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Free Base

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1675-66-7

>  <URL> (725)
http://www.selleck.cn/products/adelmidrol.html

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DMNQ

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N/A

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6956-96-3

>  <URL> (726)
http://www.selleck.cn/products/dmnq.html

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897657-95-3

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http://www.selleck.cn/products/msx-122.html

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CXCR,Interleukins

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Free Base

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954126-98-8

>  <URL> (729)
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>  <Formula> (730)
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ROCK

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867017-68-3

>  <URL> (730)
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>  <URL> (731)
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1472624-85-3

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6667

>  <Formula> (737)
C16H17N3O2

>  <MolWeight> (737)
283.32508

>  <Cat> (737)
S6751

>  <Name> (737)
Brevianamide F

>  <Synonyms> (737)
N/A

>  <Target> (737)
Others

>  <Form> (737)
Free Base

>  <CAS> (737)
38136-70-8

>  <URL> (737)
http://www.selleck.cn/products/brevianamide-f.html

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  5  6  2  0  0  0  0
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 14 15  2  0  0  0  0
 13 16  2  0  0  0  0
 18 19  1  6  0  0  0
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 18 17  1  0  0  0  0
 21 22  1  0  0  0  0
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 18 22  1  0  0  0  0
 12 17  1  0  0  0  0
  4 10  1  0  0  0  0
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M  END
>  <Mol_ID> (738)
6675

>  <Formula> (738)
C21H23N3O5

>  <MolWeight> (738)
397.42442

>  <Cat> (738)
S8506

>  <Name> (738)
Navarixin (SCH-527123)

>  <Synonyms> (738)
MK-7123, PS-291822

>  <Target> (738)
CXCR

>  <Form> (738)
Free Base

>  <CAS> (738)
473727-83-2

>  <URL> (738)
http://www.selleck.cn/products/sch-527123.html

$$$$

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  7 16  1  0  0  0  0
 17 12  1  1  0  0  0
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>  <Mol_ID> (739)
6680

>  <Formula> (739)
C22H33ClN2O2

>  <MolWeight> (739)
392.96262

>  <Cat> (739)
S8828

>  <Name> (739)
Gboxin

>  <Synonyms> (739)
N/A

>  <Target> (739)
ATPase,OXPHOS

>  <Form> (739)
Free Base

>  <CAS> (739)
2101315-36-8

>  <URL> (739)
http://www.selleck.cn/products/gboxin.html

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6681

>  <Formula> (740)
C36H32N6O3

>  <MolWeight> (740)
596.67768

>  <Cat> (740)
S8839

>  <Name> (740)
Borussertib

>  <Synonyms> (740)
N/A

>  <Target> (740)
Akt

>  <Form> (740)
Free Base

>  <CAS> (740)
1800070-77-2

>  <URL> (740)
http://www.selleck.cn/products/borussertib.html

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1188296-52-7

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1922098-69-8

>  <URL> (745)
http://www.selleck.cn/products/ccg-222740.html

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Free Base

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1402608-02-9

>  <URL> (746)
http://www.selleck.cn/products/bay1125976.html

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AMPK

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260413-62-5

>  <URL> (747)
http://www.selleck.cn/products/ligustroflavone.html

$$$$

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6756

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C42H72O13

>  <MolWeight> (748)
785.01328

>  <Cat> (748)
S9117

>  <Name> (748)
(20S)Ginsenoside Rg2

>  <Synonyms> (748)
N/A

>  <Target> (748)
Others

>  <Form> (748)
Free Base

>  <CAS> (748)
52286-74-5

>  <URL> (748)
http://www.selleck.cn/products/20s-ginsenoside-rg2.html

$$$$

csChFnd80/07312315042D

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M  END
>  <Mol_ID> (749)
6761

>  <Formula> (749)
C28H34O14

>  <MolWeight> (749)
594.56116

>  <Cat> (749)
S9235

>  <Name> (749)
Didymin

>  <Synonyms> (749)
Neoponcirin, Isosakuranetin-7-O-rutinoside

>  <Target> (749)
p53

>  <Form> (749)
Free Base

>  <CAS> (749)
14259-47-3

>  <URL> (749)
http://www.selleck.cn/products/didymin.html

$$$$

csChFnd80/07312315042D

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>  <Mol_ID> (750)
6765

>  <Formula> (750)
C29H28F3N5O2

>  <MolWeight> (750)
535.5601296

>  <Cat> (750)
S2213

>  <Name> (750)
AMG-47a

>  <Synonyms> (750)
N/A

>  <Target> (750)
Src

>  <Form> (750)
Free Base

>  <CAS> (750)
882663-88-9

>  <URL> (750)
https://www.selleckchem.com/products/amg-47a.html

$$$$

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  7 12  1  0  0  0  0
  7  9  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  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
 18 21  2  0  0  0  0
M  END
>  <Mol_ID> (751)
6766

>  <Formula> (751)
C17H15NO3

>  <MolWeight> (751)
281.3059

>  <Cat> (751)
S2272

>  <Name> (751)
Indoprofen

>  <Synonyms> (751)
N/A

>  <Target> (751)
COX,Others,PDPK1

>  <Form> (751)
Free Base

>  <CAS> (751)
31842-01-0

>  <URL> (751)
http://www.selleck.cn/products/indoprofen.html

$$$$

csChFnd80/07312315042D

 21 24  0  0  0  0  0  0  0  0999 V2000
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    5.0373    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0373    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6124    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.4124    0.0000 C   0  0  3  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
  1  6  1  0  0  0  0
  2  7  2  0  0  0  0
  4  8  2  0  0  0  0
  6  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 13  1  0  0  0  0
 10 12  1  0  0  0  0
  5 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 14 16  1  0  0  0  0
  3 14  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 21  1  0  0  0  0
 18 20  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
>  <Mol_ID> (752)
6788

>  <Formula> (752)
C12H15N3O6

>  <MolWeight> (752)
297.264

>  <Cat> (752)
S2427

>  <Name> (752)
Triglycidyl Isocyanurate (Teroxirone)

>  <Synonyms> (752)
Tris(2,3-epoxypropyl) Isocyanurate, TGI, TGIC

>  <Target> (752)
DNA/RNA Synthesis,p53

>  <Form> (752)
Free Base

>  <CAS> (752)
2451-62-9

>  <URL> (752)
http://www.selleckchem.com/products/triglycidyl-isocyanurat.html

$$$$

csChFnd80/07312315042D

 26 27  0  0  0  0  0  0  0  0999 V2000
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    2.4249    3.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4116    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
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 16  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (753)
6796

>  <Formula> (753)
C16H19Cl2N3O4S

>  <MolWeight> (753)
420.31076

>  <Cat> (753)
S8900

>  <Name> (753)
SR18662

>  <Synonyms> (753)
N/A

>  <Target> (753)
KLF

>  <Form> (753)
Free Base

>  <CAS> (753)
2505001-62-5

>  <URL> (753)
http://www.selleckchem.com/products/sr18662.html

$$$$

csChFnd80/07312315042D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.7272    5.6808    0.0000 Cl  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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 10 26  2  0  0  0  0
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 12 19  1  0  0  0  0
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 17 24  1  0  0  0  0
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 23  7  1  0  0  0  0
M  END
>  <Mol_ID> (754)
6797

>  <Formula> (754)
C16H14Cl2N8O

>  <MolWeight> (754)
405.24136

>  <Cat> (754)
S8903

>  <Name> (754)
AS2863619

>  <Synonyms> (754)
N/A

>  <Target> (754)
CDK

>  <Form> (754)
Free Base

>  <CAS> (754)
2241300-51-4

>  <URL> (754)
http://www.selleckchem.com/products/as2863619.html

$$$$

csChFnd80/07312315042D

 32 34  0  0  0  0  0  0  0  0999 V2000
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   13.3366    6.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    7.0003    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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 17 20  1  0  0  0  0
 13 14  1  0  0  0  0
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 30 31  1  0  0  0  0
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M  END
>  <Mol_ID> (755)
6802

>  <Formula> (755)
C19H14BF4N3O4S

>  <MolWeight> (755)
467.2017728

>  <Cat> (755)
S8947

>  <Name> (755)
SX-682

>  <Synonyms> (755)
N/A

>  <Target> (755)
CXCR

>  <Form> (755)
Free Base

>  <CAS> (755)
1648843-04-2

>  <URL> (755)
http://www.selleckchem.com/products/sx-682.html

$$$$

csChFnd80/07312315042D

 21 22  0  0  0  0  0  0  0  0999 V2000
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    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    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
  5 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 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 18 20  1  0  0  0  0
 20 21  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> (756)
6803

>  <Formula> (756)
C15H11ClF3NO

>  <MolWeight> (756)
313.7021496

>  <Cat> (756)
S8951

>  <Name> (756)
TED-347

>  <Synonyms> (756)
N/A

>  <Target> (756)
TEAD,YAP

>  <Form> (756)
Free Base

>  <CAS> (756)
2378626-29-8

>  <URL> (756)
http://www.selleckchem.com/products/ted-347.html

$$$$

csChFnd80/07312315042D

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    1.1412    5.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1319    8.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412    8.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4412    6.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 11  2  0  0  0  0
  4 12  1  0  0  0  0
  5 19  1  0  0  0  0
  5 30  2  0  0  0  0
  6 20  1  0  0  0  0
  6 31  2  0  0  0  0
  7 23  2  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 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  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 29  1  0  0  0  0
 28 32  2  0  0  0  0
 29 33  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (757)
6805

>  <Formula> (757)
C26H23N5O2

>  <MolWeight> (757)
437.49312

>  <Cat> (757)
S8961

>  <Name> (757)
Alobresib (GS-5829)

>  <Synonyms> (757)
N/A

>  <Target> (757)
Akt,Apoptosis related,Epigenetic Reader Domain,ERK,Myc,NF-¦ÊB

>  <Form> (757)
Free Base

>  <CAS> (757)
1637771-14-2

>  <URL> (757)
http://www.selleckchem.com/products/alobresib.html

$$$$

csChFnd80/07312315042D

 19 20  0  0  0  0  0  0  0  0999 V2000
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   13.3267    1.4012    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  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  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
  7 19  1  0  0  0  0
M  END
>  <Mol_ID> (758)
6809

>  <Formula> (758)
C16H21NO2

>  <MolWeight> (758)
259.34344

>  <Cat> (758)
S8970

>  <Name> (758)
HQNO

>  <Synonyms> (758)
2-heptyl-4-hydroxyquinoline-N-oxide

>  <Target> (758)
Others

>  <Form> (758)
Free Base

>  <CAS> (758)
341-88-8

>  <URL> (758)
http://www.selleckchem.com/products/hqno.html

$$$$

csChFnd80/07312315042D

 27 30  0  0  0  0  0  0  0  0999 V2000
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    1.1325    7.1602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8619    2.8588    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
  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
  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
  7 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
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 15 18  1  0  0  0  0
  7 12  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 24 27  1  0  0  0  0
  9 21  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (759)
6815

>  <Formula> (759)
C20H13FN4O2

>  <MolWeight> (759)
360.3412232

>  <Cat> (759)
S5183

>  <Name> (759)
PD 169316

>  <Synonyms> (759)
N/A

>  <Target> (759)
Enterovirus,p38 MAPK,TGF-beta/Smad

>  <Form> (759)
Free Base

>  <CAS> (759)
152121-53-4

>  <URL> (759)
http://www.selleckchem.com/products/pd-169316.html

$$$$

csChFnd80/07312315042D

 22 24  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
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   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
    9.6995    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  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  2  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 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
 15 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 16  1  0  0  0  0
M  END
>  <Mol_ID> (760)
6829

>  <Formula> (760)
C16H11N3O3

>  <MolWeight> (760)
293.27684

>  <Cat> (760)
S6784

>  <Name> (760)
STAT5-IN-1

>  <Synonyms> (760)
N/A

>  <Target> (760)
STAT

>  <Form> (760)
Free Base

>  <CAS> (760)
285986-31-4

>  <URL> (760)
http://www.selleckchem.com/products/stat-in-1.html

$$$$

csChFnd80/07312315042D

 24 26  0  0  0  0  0  0  0  0999 V2000
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   11.4224    1.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (761)
6831

>  <Formula> (761)
C17H11BrFN3O2

>  <MolWeight> (761)
388.1905432

>  <Cat> (761)
S6786

>  <Name> (761)
ERK5-IN-2

>  <Synonyms> (761)
N/A

>  <Target> (761)
ERK

>  <Form> (761)
Free Base

>  <CAS> (761)
1888305-96-1

>  <URL> (761)
http://www.selleckchem.com/products/erk5-in-2.html

$$$$

csChFnd80/07312315042D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (762)
6842

>  <Formula> (762)
C20H13F2N3

>  <MolWeight> (762)
333.3341264

>  <Cat> (762)
S6807

>  <Name> (762)
TA-02

>  <Synonyms> (762)
N/A

>  <Target> (762)
p38 MAPK,TGF-beta/Smad

>  <Form> (762)
Free Base

>  <CAS> (762)
1784751-19-4

>  <URL> (762)
http://www.selleckchem.com/products/ta-02.html

$$$$

csChFnd80/07312315042D

 36 39  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (763)
6884

>  <Formula> (763)
C26H34N6O3S

>  <MolWeight> (763)
510.65156

>  <Cat> (763)
S0391

>  <Name> (763)
TG-89

>  <Synonyms> (763)
N/A

>  <Target> (763)
JAK

>  <Form> (763)
Free Base

>  <CAS> (763)
936091-56-4

>  <URL> (763)
http://www.selleckchem.com/products/tg-89.html

$$$$

csChFnd80/07312315042D

 18 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (764)
6894

>  <Formula> (764)
C14H10BrNOS

>  <MolWeight> (764)
320.2043

>  <Cat> (764)
S0523

>  <Name> (764)
SB 4

>  <Synonyms> (764)
Benepali, Brenzys, Etanercept biosimilar

>  <Target> (764)
TGF-beta/Smad

>  <Form> (764)
Free Base

>  <CAS> (764)
100874-08-6

>  <URL> (764)
http://www.selleckchem.com/products/sb-4.html

$$$$

csChFnd80/07312315042D

 31 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (765)
6925

>  <Formula> (765)
C25H19N5S

>  <MolWeight> (765)
421.51686

>  <Cat> (765)
S7692

>  <Name> (765)
A-83-01

>  <Synonyms> (765)
N/A

>  <Target> (765)
TGF-beta/Smad

>  <Form> (765)
Free Base

>  <CAS> (765)
909910-43-6

>  <URL> (765)
http://www.selleckchem.com/products/a-83-01.html

$$$$

csChFnd80/07312315042D

 32 37  0  0  0  0  0  0  0  0999 V2000
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M  END
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6931

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C21H25F2N7O2

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>  <Synonyms> (766)
N/A

>  <Target> (766)
mTOR

>  <Form> (766)
Free Base

>  <CAS> (766)
1927857-56-4

>  <URL> (766)
http://www.selleckchem.com/products/pqr620.html

$$$$

csChFnd80/07312315042D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (767)
6967

>  <Formula> (767)
C13H11NO5S2

>  <MolWeight> (767)
325.36014

>  <Cat> (767)
S0225

>  <Name> (767)
IMR-1A

>  <Synonyms> (767)
N/A

>  <Target> (767)
Notch

>  <Form> (767)
free base

>  <CAS> (767)
331862-41-0

>  <URL> (767)
http://www.selleckchem.com/products/imr-1a.html

$$$$

csChFnd80/07312315042D

 27 30  0  0  0  0  0  0  0  0999 V2000
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6969

>  <Formula> (768)
C21H19N3O3

>  <MolWeight> (768)
361.39386

>  <Cat> (768)
S0268

>  <Name> (768)
DMX-5084

>  <Synonyms> (768)
N/A

>  <Target> (768)
MAP4K

>  <Form> (768)
free base

>  <CAS> (768)
2306178-56-1

>  <URL> (768)
http://www.selleckchem.com/products/dmx-5084.html

$$$$

csChFnd80/07312315042D

 22 24  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (769)
6991

>  <Formula> (769)
C14H10N4O3S

>  <MolWeight> (769)
314.3192

>  <Cat> (769)
S0458

>  <Name> (769)
KY1220

>  <Synonyms> (769)
N/A

>  <Target> (769)
Ras,Wnt/beta-catenin

>  <Form> (769)
free base

>  <CAS> (769)
292168-79-7

>  <URL> (769)
http://www.selleckchem.com/products/ky1220.html

$$$$

csChFnd80/07312315042D

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 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 10 23  1  0  0  0  0
M  END
>  <Mol_ID> (770)
6995

>  <Formula> (770)
C21H24N2O2

>  <MolWeight> (770)
336.42746

>  <Cat> (770)
S0507

>  <Name> (770)
CBL0137

>  <Synonyms> (770)
Curaxin-137, CBL-C137, CBLC137

>  <Target> (770)
NF-¦ÊB,p53

>  <Form> (770)
free base

>  <CAS> (770)
1197996-80-7

>  <URL> (770)
http://www.selleckchem.com/products/cbl-0137.html

$$$$

csChFnd80/07312315042D

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.1573    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6657   12.0751    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.4506   11.9630    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    3.7324    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    9.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 23  1  0  0  0  0
  4 23  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  7 16  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 17  2  0  0  0  0
 15 20  2  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (771)
6998

>  <Formula> (771)
C19H11ClN3NaO2

>  <MolWeight> (771)
371.75231

>  <Cat> (771)
S0707

>  <Name> (771)
Silmitasertib (CX-4945)?sodium salt

>  <Synonyms> (771)
CX-4945 sodium salt

>  <Target> (771)
Casein Kinase

>  <Form> (771)
sodium

>  <CAS> (771)
1309357-15-0

>  <URL> (771)
http://www.selleckchem.com/products/silmitasertib-sodium-salt.html

$$$$

csChFnd80/07312315042D

 28 30  0  0  0  0  0  0  0  0999 V2000
    0.7024    0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073    0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073    3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    3.3167    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
    3.5122    3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098    4.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    4.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5931    3.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0222    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2346    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4471    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0844    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2968    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5092    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7217    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9341    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1465    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3590    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5714    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7838    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9963    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2087    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9963    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
  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  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10  1  1  0  0  0  0
  3 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 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <Mol_ID> (772)
7002

>  <Formula> (772)
C23H40N2O3

>  <MolWeight> (772)
392.5753

>  <Cat> (772)
S0752

>  <Name> (772)
AUDA

>  <Synonyms> (772)
N/A

>  <Target> (772)
Epoxide Hydrolase,Interleukins,MMP,p38 MAPK,TGF-beta/Smad,TNF-alpha

>  <Form> (772)
free base

>  <CAS> (772)
479413-70-2

>  <URL> (772)
http://www.selleckchem.com/products/auda.html

$$$$

csChFnd80/07312315042D

 41 42  0  0  0  0  0  0  0  0999 V2000
    5.3638    1.4732    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7638    1.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3638    2.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3638    0.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.2089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.3089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.4089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.4089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.7089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.4089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368   11.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8516    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8516    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8516    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4516    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 36  1  0  0  0  0
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  2 16  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
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  8 17  2  0  0  0  0
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 10 11  1  0  0  0  0
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 11 25  2  0  0  0  0
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 13 15  1  0  0  0  0
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 17 18  1  0  0  0  0
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 28 33  1  0  0  0  0
 28 35  1  0  0  0  0
 29 32  2  0  0  0  0
 30 34  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
 37 38  1  0  0  0  0
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 37 40  2  0  0  0  0
 37 41  1  0  0  0  0
M  END
>  <Mol_ID> (773)
7005

>  <Formula> (773)
C25H34N6O8S2

>  <MolWeight> (773)
610.70286

>  <Cat> (773)
S0785

>  <Name> (773)
Apilimod (STA-5326) mesylate

>  <Synonyms> (773)
STA-5326 mesylate

>  <Target> (773)
Interleukins,PIKfyve

>  <Form> (773)
mesylate

>  <CAS> (773)
870087-36-8

>  <URL> (773)
http://www.selleckchem.com/products/apilimod-mesylate.html

$$$$

csChFnd80/07312315042D

 35 37  0  0  0  0  0  0  0  0999 V2000
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 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  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (774)
7008

>  <Formula> (774)
C28H29NO6

>  <MolWeight> (774)
475.53296

>  <Cat> (774)
S0818

>  <Name> (774)
STAT3-IN-1

>  <Synonyms> (774)
N/A

>  <Target> (774)
STAT

>  <Form> (774)
free base

>  <CAS> (774)
2059952-75-7

>  <URL> (774)
http://www.selleckchem.com/products/stat3-in-1.html

$$$$

csChFnd80/07312315042D

 40 43  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.1523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.6019    7.3849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8101    8.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    7.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    9.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266    8.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    7.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5380    6.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3316    6.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6430    8.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    8.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    2.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9287    6.4160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    8.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    4.8523    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  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
 23 25  1  0  0  0  0
 25 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
  1 30  1  1  0  0  0
 10 31  1  1  0  0  0
  9 32  1  1  0  0  0
 12 33  1  1  0  0  0
 21 34  1  1  0  0  0
  2 35  1  6  0  0  0
  5 36  1  6  0  0  0
 11 37  1  6  0  0  0
 17 38  1  6  0  0  0
 21 39  1  6  0  0  0
 16 40  1  6  0  0  0
M  END
>  <Mol_ID> (775)
7014

>  <Formula> (775)
C30H48O7

>  <MolWeight> (775)
520.69792

>  <Cat> (775)
S0949

>  <Name> (775)
Cucurbitacin IIb

>  <Synonyms> (775)
CuIIb, Dihydrocucurbitacin F, 25-deacetyl hemslecin A

>  <Target> (775)
Apoptosis related,ERK,I¦ÊB/IKK,JNK,NF-¦ÊB,STAT,TNF-alpha

>  <Form> (775)
free base

>  <CAS> (775)
50298-90-3

>  <URL> (775)
http://www.selleckchem.com/products/curcubitacin-iib.html

$$$$

csChFnd80/07312315042D

 10 10  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 N   0  3  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
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5879    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
  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> (776)
7032

>  <Formula> (776)
C7H7NO2

>  <MolWeight> (776)
137.13598

>  <Cat> (776)
S3220

>  <Name> (776)
Trigonelline

>  <Synonyms> (776)
Trigenolline

>  <Target> (776)
Akt,Anti-infection,Microtubule Associated,Phospholipase (e.g. PLA),PI3K

>  <Form> (776)
free base

>  <CAS> (776)
535-83-1

>  <URL> (776)
http://www.selleckchem.com/products/trigonelline.html

$$$$

csChFnd80/07312315042D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4250    5.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    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
    2.4250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    3.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6374    3.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2126    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4250    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  8  2  1  1  0  0  0
  9  3  1  6  0  0  0
 10  4  1  1  0  0  0
 11  5  1  6  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (777)
7034

>  <Formula> (777)
C7H14O6

>  <MolWeight> (777)
194.18246

>  <Cat> (777)
S3223

>  <Name> (777)
L-Quebrachitol

>  <Synonyms> (777)
L-QCT

>  <Target> (777)
NF-¦ÊB,RUNX,TGF-beta/Smad,Wnt/beta-catenin

>  <Form> (777)
free base

>  <CAS> (777)
642-38-6

>  <URL> (777)
http://www.selleckchem.com/products/l-quebrachitol.html

$$$$

csChFnd80/07312315042D

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.2310    4.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6405    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1825    4.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5405    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9874    6.0631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635    5.1422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4759    5.8422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5563    3.7817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0511    5.8422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0511    7.2422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5078    4.9083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9405    3.6373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7996    7.9908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4759    7.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635    7.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7996    5.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    7.2713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6884    6.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    5.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346    9.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8777    5.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    8.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173    8.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311   10.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    9.5396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3125    6.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8126    4.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9405    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6824    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6405    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6175    5.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  9  1  1  1  0  0  0
 13  2  1  1  0  0  0
  2 29  1  0  0  0  0
 26  3  1  1  0  0  0
  4 28  1  0  0  0  0
  4 32  1  0  0  0  0
  5 29  2  0  0  0  0
  6 32  2  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
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  1  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  6  0  0  0
 11 14  1  0  0  0  0
 11 16  1  1  0  0  0
 12 13  1  0  0  0  0
 12 22  1  1  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 24  1  1  0  0  0
 15 16  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  6  0  0  0
 21 25  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  2  0  0  0  0
 23 26  1  0  0  0  0
 25 26  1  0  0  0  0
 27 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (778)
7035

>  <Formula> (778)
C26H34O6

>  <MolWeight> (778)
442.54456

>  <Cat> (778)
S3224

>  <Name> (778)
Cinobufagin

>  <Synonyms> (778)
Cinobufagine

>  <Target> (778)
Akt,Apoptosis related,ATM/ATR,Bcl-2,Caspase,CDK,Chk,PI3K

>  <Form> (778)
free base

>  <CAS> (778)
470-37-1

>  <URL> (778)
http://www.selleckchem.com/products/cinobufagin.html

$$$$

csChFnd80/07312315042D

 28 33  0  0  0  0  0  0  0  0999 V2000
    5.2310    0.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1826    0.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9875    2.4257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635    1.5049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4759    2.2049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0511    2.2049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5564    0.1442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0511    3.6048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5079    1.2709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7996    4.3533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4759    3.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635    4.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7996    1.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    3.6340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6885    2.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346    5.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8778    1.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    4.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0174    5.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    6.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    5.9023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3126    2.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8127    0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6826    3.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6176    2.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  8  1  1  1  0  0  0
 24  2  1  1  0  0  0
  3 26  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  2  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
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  1  0  0  0
  7  9  1  0  0  0  0
  7 15  1  6  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  1  0  0  0
 10 11  1  0  0  0  0
 10 20  1  1  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 22  1  1  0  0  0
 13 14  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  6  0  0  0
 19 23  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 24  1  0  0  0  0
 23 24  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (779)
7042

>  <Formula> (779)
C24H32O4

>  <MolWeight> (779)
384.50848

>  <Cat> (779)
S3238

>  <Name> (779)
Resibufogenin

>  <Synonyms> (779)
Bufogenin, Recibufogenin

>  <Target> (779)
Akt,Apoptosis related,Bcl-2,Caspase,CDK,GSK-3,Mixed Lineage Kinase,PI3K,RIP kinase,ROS,Wnt/beta-catenin

>  <Form> (779)
free base

>  <CAS> (779)
465-39-4

>  <URL> (779)
http://www.selleckchem.com/products/resibufogenin.html

$$$$

csChFnd80/07312315042D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   11.1757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 10  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (780)
7044

>  <Formula> (780)
C17H18O4

>  <MolWeight> (780)
286.32242

>  <Cat> (780)
S3241

>  <Name> (780)
Loureirin A

>  <Synonyms> (780)
N/A

>  <Target> (780)
Akt,PI3K

>  <Form> (780)
free base

>  <CAS> (780)
119425-89-7

>  <URL> (780)
http://www.selleckchem.com/products/loureirin-a.html

$$$$

csChFnd80/07312315042D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  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  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (781)
7045

>  <Formula> (781)
C18H20O5

>  <MolWeight> (781)
316.3484

>  <Cat> (781)
S3242

>  <Name> (781)
Loureirin B

>  <Synonyms> (781)
LB, LrB

>  <Target> (781)
Calcium Channel,ERK,JNK,PAI-1,Potassium Channel

>  <Form> (781)
free base

>  <CAS> (781)
119425-90-0

>  <URL> (781)
http://www.selleckchem.com/products/loureirin-b.html

$$$$

csChFnd80/07312315042D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0976    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
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 10 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
M  END
>  <Mol_ID> (782)
7056

>  <Formula> (782)
C16H12O4

>  <MolWeight> (782)
268.26408

>  <Cat> (782)
S3256

>  <Name> (782)
Tectochrysin

>  <Synonyms> (782)
Techtochrysin, NSC 80687

>  <Target> (782)
Apoptosis related,NF-¦ÊB

>  <Form> (782)
free base

>  <CAS> (782)
520-28-5

>  <URL> (782)
http://www.selleckchem.com/products/tectochrysin.html

$$$$

csChFnd80/07312315042D

 42 46  0  0  0  0  0  0  0  0999 V2000
    2.4207    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    6.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    9.0903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 O   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
    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
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   11.1879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911   11.1879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6911   12.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786   13.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662   12.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8993   13.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   14.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   13.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  1  0  0  0
  1  8  1  1  0  0  0
  3  9  1  1  0  0  0
  6 10  1  6  0  0  0
  2 11  1  6  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
 15 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 16  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
  7 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  1  0  0  0
 33 32  1  1  0  0  0
 35 40  1  6  0  0  0
 37 41  1  6  0  0  0
 38 42  1  6  0  0  0
M  END
>  <Mol_ID> (783)
7065

>  <Formula> (783)
C27H30O15

>  <MolWeight> (783)
594.5181

>  <Cat> (783)
S3267

>  <Name> (783)
Kaempferol-3-O-rutinoside

>  <Synonyms> (783)
Nicotiflorin, Nikotoflorin, Kaempferol 3-O-¦Â-rutinoside

>  <Target> (783)
Apoptosis related,Bcl-2,Caspase,JAK,STAT

>  <Form> (783)
free base

>  <CAS> (783)
17650-84-9

>  <URL> (783)
http://www.selleckchem.com/products/kaempferol-3-o-rutinoside.html

$$$$

csChFnd80/07312315042D

 16 17  0  0  0  0  0  0  0  0999 V2000
    5.7791    4.3655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    7.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3971    6.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    5.0655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4250    5.7655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2126    3.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    3.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    5.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3971    1.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7670    1.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2019    0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  5  2  1  6  0  0  0
  6  3  1  1  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  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
 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
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (784)
7072

>  <Formula> (784)
C12H16O4

>  <MolWeight> (784)
224.25304

>  <Cat> (784)
S3275

>  <Name> (784)
Senkyunolide I

>  <Synonyms> (784)
SEI, SENI

>  <Target> (784)
Apoptosis related,Bcl-2,Caspase,ERK,Nrf2

>  <Form> (784)
free base

>  <CAS> (784)
94596-28-8

>  <URL> (784)
http://www.selleckchem.com/products/senkyunolide-i.html

$$$$

csChFnd80/07312315042D

 39 42  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   10.4806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5367    9.9111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4735   10.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735   12.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041   11.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8268    8.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1537    8.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4447    6.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7762    6.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8166    7.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5256    8.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1941    9.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3673   12.8064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5623    9.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8892    9.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1435    6.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1803    7.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0877   11.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  1  0  0  0  0
  5  9  1  1  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
 11 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  1  0  0  0  0
 23 19  1  0  0  0  0
 20 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 23 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
  3 36  1  1  0  0  0
  2 37  1  6  0  0  0
  4 38  1  6  0  0  0
 19 39  1  6  0  0  0
M  END
>  <Mol_ID> (785)
7080

>  <Formula> (785)
C27H34O12

>  <MolWeight> (785)
550.55166

>  <Cat> (785)
S3284

>  <Name> (785)
Tracheloside

>  <Synonyms> (785)
N/A

>  <Target> (785)
ERK,phosphatase

>  <Form> (785)
free base

>  <CAS> (785)
33464-71-0

>  <URL> (785)
http://www.selleckchem.com/products/tracheloside.html

$$$$

csChFnd80/07312315042D

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3951    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
    2.4249    1.3951    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    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3119    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5223    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7328    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9432    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1536    4.8757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3660    4.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5785    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1552    6.2708    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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 11 13  3  0  0  0  0
 13 14  1  0  0  0  0
 14 15  3  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
 16 19  1  6  0  0  0
M  END
>  <Mol_ID> (786)
7086

>  <Formula> (786)
C17H24O2

>  <MolWeight> (786)
260.37126

>  <Cat> (786)
S3292

>  <Name> (786)
Falcarindiol

>  <Synonyms> (786)
FAD, (3R,8S)-Falcarindiol, FaDOH

>  <Target> (786)
ERK,Interleukins,JNK,NOS,STAT,TNF-alpha

>  <Form> (786)
free base

>  <CAS> (786)
225110-25-8

>  <URL> (786)
http://www.selleckchem.com/products/falcarindiol.html

$$$$

csChFnd80/07312315042D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    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
    3.6331    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0580    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    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
  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
  7 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> (787)
7088

>  <Formula> (787)
C16H17NO3

>  <MolWeight> (787)
271.31108

>  <Cat> (787)
S3294

>  <Name> (787)
Demethyl-Coclaurine

>  <Synonyms> (787)
Higenamine, Norcoclaurine

>  <Target> (787)
Adrenergic Receptor,Akt,Apoptosis related,PI3K

>  <Form> (787)
free base

>  <CAS> (787)
5843-65-2

>  <URL> (787)
http://www.selleckchem.com/products/demethyl-coclaurine.html

$$$$

csChFnd80/07312315042D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.4951    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7903    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    6.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8854    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8754    4.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3878    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
  2  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  8  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 21  1  0  0  0  0
 10 22  2  0  0  0  0
M  END
>  <Mol_ID> (788)
7090

>  <Formula> (788)
C16H12O6

>  <MolWeight> (788)
300.26288

>  <Cat> (788)
S3296

>  <Name> (788)
Hispidulin

>  <Synonyms> (788)
Dinatin

>  <Target> (788)
Akt,AMPK,Apoptosis related,Mitochondrial Metabolism,PI3K,Pim

>  <Form> (788)
free base

>  <CAS> (788)
1447-88-7

>  <URL> (788)
http://www.selleckchem.com/products/hispidulin.html

$$$$

csChFnd80/07312315042D

 24 27  0  0  0  0  0  0  0  0999 V2000
    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
    2.4249    1.3951    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
    3.6373    3.4951    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    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291   12.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3976    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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  1  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  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  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
  4 23  1  0  0  0  0
  3 24  1  0  0  0  0
M  END
>  <Mol_ID> (789)
7093

>  <Formula> (789)
C19H18NO4+

>  <MolWeight> (789)
324.35052

>  <Cat> (789)
S3299

>  <Name> (789)
Demethyleneberberine

>  <Synonyms> (789)
DMB

>  <Target> (789)
AMPK,Interleukins,NF-¦ÊB,Peroxidases,TNF-alpha

>  <Form> (789)
free base

>  <CAS> (789)
25459-91-0

>  <URL> (789)
http://www.selleckchem.com/products/demethyleneberberine.html

$$$$

csChFnd80/07312315042D

 37 39  0  0  0  0  0  0  0  0999 V2000
   11.6645   12.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6645   10.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812   10.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0978   10.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0978   12.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812   12.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812   14.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4521   12.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812    8.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6687    7.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6687    6.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812    5.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4563    5.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4563    4.4953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2396    3.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2396    2.3880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4563    1.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6730    2.3880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6730    3.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8854    4.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8609    2.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8854    1.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6653    7.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2818    7.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    6.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8592    4.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2428    4.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9593    3.8438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  3  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
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 14 13  1  1  0  0  0
 19 20  1  1  0  0  0
 16 21  1  1  0  0  0
 18 22  1  6  0  0  0
 16 23  1  6  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (790)
7095

>  <Formula> (790)
C25H24O12

>  <MolWeight> (790)
516.45086

>  <Cat> (790)
S3301

>  <Name> (790)
Cynarin

>  <Synonyms> (790)
Cynarine

>  <Target> (790)
CD markers,Glutathione,Nrf2,ROS

>  <Form> (790)
free base

>  <CAS> (790)
30964-13-7

>  <URL> (790)
http://www.selleckchem.com/products/cynarin.html

$$$$

csChFnd80/07312315042D

 34 36  0  0  0  0  0  0  0  0999 V2000
    7.2746   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
 13 14  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 28  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 31  1  0  0  0  0
 24 27  1  0  0  0  0
 13 21  1  0  0  0  0
  7 13  1  0  0  0  0
  2  3  1  0  0  0  0
  1 34  1  0  0  0  0
M  END
>  <Mol_ID> (791)
7110

>  <Formula> (791)
C27H33ClN2O4

>  <MolWeight> (791)
485.01492

>  <Cat> (791)
S6760

>  <Name> (791)
LM22B-10

>  <Synonyms> (791)
N/A

>  <Target> (791)
Akt,ERK,Trk receptor

>  <Form> (791)
free base

>  <CAS> (791)
342777-54-2

>  <URL> (791)
http://www.selleckchem.com/products/lm2b-10.html

$$$$

csChFnd80/07312315042D

 33 38  0  0  0  0  0  0  0  0999 V2000
    7.7960    0.8959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7041    8.9928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6041   10.2053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1267    1.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4574    1.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8924    0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6917    2.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3218    2.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6268    3.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    4.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    7.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (792)
7115

>  <Formula> (792)
C27H24N6

>  <MolWeight> (792)
432.51966

>  <Cat> (792)
S6811

>  <Name> (792)
Miransertib (ARQ-092)

>  <Synonyms> (792)
N/A

>  <Target> (792)
Akt

>  <Form> (792)
free base

>  <CAS> (792)
1313881-70-7

>  <URL> (792)
http://www.selleckchem.com/products/miransertib.html

$$$$

csChFnd80/07312315042D

 29 30  0  0  0  0  0  0  0  0999 V2000
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>  <Synonyms> (793)
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>  <Target> (793)
Cysteine Protease

>  <Form> (793)
free base

>  <CAS> (793)
88191-84-8

>  <URL> (793)
http://www.selleckchem.com/products/mdl-28170.html

$$$$

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>  <MolWeight> (794)
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>  <Cat> (794)
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>  <Name> (794)
Elraglusib

>  <Synonyms> (794)
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>  <Target> (794)
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>  <Form> (794)
free base

>  <CAS> (794)
1034895-42-5

>  <URL> (794)
http://www.selleckchem.com/products/9-ing-41.html

$$$$

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M  END
>  <Mol_ID> (795)
7193

>  <Formula> (795)
C97H144FN33O19S2

>  <MolWeight> (795)
2159.5193632

>  <Cat> (795)
S9665

>  <Name> (795)
Motixafortide (BL-8040)

>  <Synonyms> (795)
BKT140, TF 14016, 4-fluorobenzoyl, 4F-benzoyl-TN14003, T140

>  <Target> (795)
Apoptosis related,Bcl-2,CDK,CXCR,ERK,MicroRNA

>  <Form> (795)
free base

>  <CAS> (795)
664334-36-5

>  <URL> (795)
http://www.selleckchem.com/products/motixafortide-bl-8040-.html

$$$$

csChFnd80/07312315042D

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M  END
>  <Mol_ID> (796)
7194

>  <Formula> (796)
C24H16Cl2O7

>  <MolWeight> (796)
487.28564

>  <Cat> (796)
S9687

>  <Name> (796)
H2DCFDA

>  <Synonyms> (796)
DCFH-DA, 2',7'-Dichlorodihydrofluorescein diacetate

>  <Target> (796)
ROS

>  <Form> (796)
free base

>  <CAS> (796)
4091-99-0

>  <URL> (796)
http://www.selleckchem.com/products/h2dcfda.html

$$$$

csChFnd80/07312315042D

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>  <Mol_ID> (797)
7197

>  <Formula> (797)
C28H26N4O3

>  <MolWeight> (797)
466.53104

>  <Cat> (797)
S1421

>  <Name> (797)
Staurosporine (AM-2282)

>  <Synonyms> (797)
Antibiotic AM-2282, STS

>  <Target> (797)
ADC Cytotoxin,Antineoplastic and Immunosuppressive Antibiotics,CaMK,PKA,PKC,PKG,S6 Kinase

>  <Form> (797)
Free Base

>  <CAS> (797)
62996-74-1

>  <URL> (797)
https://www.selleckchem.com/products/Staurosporine.html

$$$$

csChFnd80/07312315042D

 40 39  0  0  0  0  0  0  0  0999 V2000
    9.6995    9.8000    0.0000 O   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
   10.9119    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   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
   14.5492    8.4000    0.0000 O   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
    8.4870    7.7000    0.0000 C   0  0  2  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    5.6000    0.0000 S   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
    6.0622    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  2  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
    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  2  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 N   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    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
    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 N   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
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    1.2124    6.3000    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  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  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 15 23  2  0  0  0  0
 13 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
 24 30  2  0  0  0  0
  8 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 32 40  2  0  0  0  0
M  END
>  <Mol_ID> (798)
7200

>  <Formula> (798)
C20H32N6O12S2

>  <MolWeight> (798)
612.63108

>  <Cat> (798)
S3743

>  <Name> (798)
Oxiglutatione

>  <Synonyms> (798)
Oxidized glutathione, Glutathione disulfide, GSSG, Bi(glutathion-S-yl)

>  <Target> (798)
Others

>  <Form> (798)
Free Base

>  <CAS> (798)
27025-41-8

>  <URL> (798)
https://www.selleckchem.com/products/oxiglutatione.html

$$$$

csChFnd80/07312315042D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.0473    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326    8.6193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4499    0.6422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202    5.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326    4.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202    6.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326    7.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450    2.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2159    2.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326    3.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1509    1.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450    5.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450    6.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0893    0.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450    9.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202    9.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0208    4.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9558    3.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  7  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 16  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  2  0  0  0  0
 11 18  2  0  0  0  0
 12 13  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  2  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <Mol_ID> (799)
7223

>  <Formula> (799)
C21H18N2O

>  <MolWeight> (799)
314.38042

>  <Cat> (799)
S0765

>  <Name> (799)
MAZ51

>  <Synonyms> (799)
N/A

>  <Target> (799)
Akt,Apoptosis related,GSK-3,Rho,VEGFR

>  <Form> (799)
Free Base

>  <CAS> (799)
163655-37-6

>  <URL> (799)
https://www.selleckchem.com/products/maz51.html

$$$$

csChFnd80/07312315042D

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   23.0779    9.8820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0698    8.4217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    7.9348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4336    7.2095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2088    7.9351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2107    9.3529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4413   10.0509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6426    9.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8306    7.2095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.9675   11.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 66 22  1  0  0  0  0
  2  3  1  6  0  0  0
 33 67  1  6  0  0  0
 67 16  1  0  0  0  0
  8 11  1  6  0  0  0
 20 68  1  1  0  0  0
 34 35  1  0  0  0  0
 16 69  1  1  0  0  0
 35 36  1  0  0  0  0
 17 70  1  1  0  0  0
 36 45  1  0  0  0  0
 18 71  1  1  0  0  0
  2 34  1  0  0  0  0
 32 72  1  1  0  0  0
 37 38  1  0  0  0  0
 23 73  1  1  0  0  0
 16 21  1  0  0  0  0
 24 74  1  1  0  0  0
 25 10  1  6  0  0  0
 17 18  1  0  0  0  0
 19 75  1  6  0  0  0
 18 19  1  0  0  0  0
 22 76  1  1  0  0  0
 39 36  1  0  0  0  0
 26 77  1  1  0  0  0
 35 37  1  0  0  0  0
 30 78  1  1  0  0  0
 38 39  1  0  0  0  0
 28 79  1  6  0  0  0
 40 41  1  0  0  0  0
 78 80  1  0  0  0  0
M  END
>  <Mol_ID> (800)
7236

>  <Formula> (800)
C51H82O21

>  <MolWeight> (800)
1031.18418

>  <Cat> (800)
S9156

>  <Name> (800)
Chonglou Saponin VII

>  <Synonyms> (800)
Dioscinin, Polyphyllin-VII, Paris saponin-VII

>  <Target> (800)
GSK-3

>  <Form> (800)
Free Base

>  <CAS> (800)
68124-04-9

>  <URL> (800)
https://www.selleckchem.com/products/chonglou-saponin-vii.html

$$$$

csChFnd80/07312315042D

 46 51  0  0  0  0  0  0  0  0999 V2000
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    6.0637    4.9023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.7020    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9147    4.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9147    6.3012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7020    7.0005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1274    7.0005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1274    8.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9147    9.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7020    8.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3402    6.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5529    7.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3402    9.1052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8510    4.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9147    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6382    2.0982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
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 10  5  1  0  0  0  0
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 17 23  1  1  0  0  0
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 17 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 18  1  0  0  0  0
  4 30  1  6  0  0  0
 10 31  1  6  0  0  0
 32 23  1  0  0  0  0
 23 33  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 34 19  1  1  0  0  0
 38 40  1  1  0  0  0
 39 41  1  6  0  0  0
 28 43  1  6  0  0  0
 37 42  1  1  0  0  0
 18 44  1  1  0  0  0
 29 45  1  1  0  0  0
 29 46  1  6  0  0  0
M  END
>  <Mol_ID> (801)
7238

>  <Formula> (801)
C35H56O8

>  <MolWeight> (801)
604.81434

>  <Cat> (801)
S9161

>  <Name> (801)
Ziyuglycoside II

>  <Synonyms> (801)
N/A

>  <Target> (801)
Immunology & Inflammation related

>  <Form> (801)
Free Base

>  <CAS> (801)
35286-59-0

>  <URL> (801)
https://www.selleckchem.com/products/ziyuglycoside-ii.html

$$$$

csChFnd80/07312315042D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.0451    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4699    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6025    7.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2575    4.2001    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
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 18  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 20  1  0  0  0  0
 15 23  2  0  0  0  0
 14 24  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 26 12  1  0  0  0  0
  9 26  1  0  0  0  0
 26 27  1  6  0  0  0
 28  8  2  0  0  0  0
  2 28  1  0  0  0  0
  1 29  1  0  0  0  0
M  END
>  <Mol_ID> (802)
7241

>  <Formula> (802)
C21H24O6

>  <MolWeight> (802)
372.41166

>  <Cat> (802)
S9187

>  <Name> (802)
Phillygenin

>  <Synonyms> (802)
Sylvatesmin

>  <Target> (802)
LDL

>  <Form> (802)
Free Base

>  <CAS> (802)
487-39-8

>  <URL> (802)
https://www.selleckchem.com/products/phillygenin.html

$$$$

csChFnd80/07312315042D

 21 23  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  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
  3 17  1  0  0  0  0
 18 19  1  0  0  0  0
  1 18  1  0  0  0  0
 12 20  1  0  0  0  0
  2 21  1  0  0  0  0
M  END
>  <Mol_ID> (803)
7242

>  <Formula> (803)
C16H12O5

>  <MolWeight> (803)
284.26348

>  <Cat> (803)
S9198

>  <Name> (803)
Obtusifolin

>  <Synonyms> (803)
N/A

>  <Target> (803)
Aldose Reductase

>  <Form> (803)
Free Base

>  <CAS> (803)
477-85-0

>  <URL> (803)
https://www.selleckchem.com/products/obtusifolin.html

$$$$

csChFnd80/07312315042D

 79 86  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (804)
7244

>  <Formula> (804)
C53H90O22

>  <MolWeight> (804)
1079.2685

>  <Cat> (804)
S9208

>  <Name> (804)
Ginsenoside Rb3

>  <Synonyms> (804)
N/A

>  <Target> (804)
COX,NF-¦ÊB,NOS

>  <Form> (804)
Free Base

>  <CAS> (804)
68406-26-8

>  <URL> (804)
https://www.selleckchem.com/products/ginsenoside-rb3.html

$$$$

csChFnd80/07312315042D

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M  END
>  <Mol_ID> (805)
7245

>  <Formula> (805)
C42H70O12

>  <MolWeight> (805)
766.998

>  <Cat> (805)
S9210

>  <Name> (805)
Ginsenoside Rk1

>  <Synonyms> (805)
N/A

>  <Target> (805)
Others

>  <Form> (805)
Free Base

>  <CAS> (805)
494753-69-4

>  <URL> (805)
https://www.selleckchem.com/products/ginsenoside-rk1.html

$$$$

csChFnd80/07312315042D

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   18.2177    7.7091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5729    5.5992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3625    3.5028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8627    8.4056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6455    6.3093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1315   12.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7317   12.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2483    2.9890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3319   12.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4349   13.6463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6287   13.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7175    6.9990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5071    3.5028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2898    4.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0726    2.0964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2898    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5071    2.0964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2898    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7175    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517    2.0964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6450    3.4962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    4.1926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2106    3.4962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2106    2.0964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4278    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.3930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    5.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1994    0.0000 O   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
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
  3 20  1  1  0  0  0
  5 21  1  1  0  0  0
  9 22  1  1  0  0  0
 17 23  1  1  0  0  0
 11 24  1  6  0  0  0
  3 25  1  6  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 18  1  0  0  0  0
 18 30  1  1  0  0  0
 10 31  1  6  0  0  0
  4 32  1  6  0  0  0
 23 33  1  0  0  0  0
 23 34  2  0  0  0  0
 28 35  1  6  0  0  0
 28 36  1  1  0  0  0
 25 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  2  0  0  0  0
 38 40  1  0  0  0  0
  1 41  1  1  0  0  0
  2 19  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 42  1  0  0  0  0
 42 19  1  1  0  0  0
 46 48  1  1  0  0  0
 47 49  1  6  0  0  0
 45 50  1  6  0  0  0
 51 50  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 51  1  0  0  0  0
 55 57  1  1  0  0  0
 53 58  1  1  0  0  0
 54 59  1  6  0  0  0
 56 60  1  6  0  0  0
 58 61  1  0  0  0  0
M  END
>  <Mol_ID> (806)
7247

>  <Formula> (806)
C42H66O16

>  <MolWeight> (806)
826.96384

>  <Cat> (806)
S9216

>  <Name> (806)
Esculentoside A

>  <Synonyms> (806)
N/A

>  <Target> (806)
Immunology & Inflammation related

>  <Form> (806)
Free Base

>  <CAS> (806)
65497-07-6

>  <URL> (806)
https://www.selleckchem.com/products/esculentoside-a.html

$$$$

csChFnd80/07312315042D

 33 35  0  0  0  0  0  0  0  0999 V2000
    7.2745    4.1999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    4.8999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6993    4.1999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6993    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7396    5.1367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1703    6.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7780    6.2693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9117    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1090    4.8456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    3.6306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3543    5.7227    0.0000 H   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  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
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 10  1  0  0  0  0
  9 13  1  6  0  0  0
  7 14  1  1  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
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  1  0  0  0
 25 26  1  0  0  0  0
 16 24  1  0  0  0  0
 16 15  1  1  0  0  0
  1 15  1  1  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 27 28  1  0  0  0  0
  9 27  1  1  0  0  0
 12 31  1  0  0  0  0
  3 32  1  1  0  0  0
  2 33  1  1  0  0  0
M  END
>  <Mol_ID> (807)
7250

>  <Formula> (807)
C19H28O12

>  <MolWeight> (807)
448.41842

>  <Cat> (807)
S9244

>  <Name> (807)
8-O-acetyl shanzhiside methyl ester

>  <Synonyms> (807)
Barlerin, ND01

>  <Target> (807)
NF-¦ÊB

>  <Form> (807)
Free Base

>  <CAS> (807)
57420-46-9

>  <URL> (807)
https://www.selleckchem.com/products/8-o-acetyl-shanzhiside-methyl-ester.html

$$$$

csChFnd80/07312315042D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.8498    4.2000    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
    7.2747    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6994    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
    9.6994    2.8001    0.0000 C   0  0  2  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
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.0999    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 O   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
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   12.1243    4.2000    0.0000 O   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
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    1.2124    3.5001    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
    2.4249    1.4001    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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  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  3  6  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  6  0  0  0
  9 10  2  0  0  0  0
  7 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19  1  1  1  0  0  0
 19  4  1  0  0  0  0
 21 22  1  0  0  0  0
 22 20  2  0  0  0  0
 19 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 27 26  2  0  0  0  0
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 28 27  1  0  0  0  0
 28 23  2  0  0  0  0
 28 21  1  0  0  0  0
  4 29  1  6  0  0  0
M  END
>  <Mol_ID> (808)
7263

>  <Formula> (808)
C22H26N2O4

>  <MolWeight> (808)
382.45284

>  <Cat> (808)
S9306

>  <Name> (808)
Corynoxeine

>  <Synonyms> (808)
N/A

>  <Target> (808)
ERK

>  <Form> (808)
Free Base

>  <CAS> (808)
630-94-4

>  <URL> (808)
https://www.selleckchem.com/products/corynoxeine.html

$$$$

csChFnd80/07312315042D

 23 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
    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
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8071    3.2196    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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 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
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (809)
7298

>  <Formula> (809)
C16H15FN2O4

>  <MolWeight> (809)
318.2997032

>  <Cat> (809)
S0153

>  <Name> (809)
SJ000291942

>  <Synonyms> (809)
N/A

>  <Target> (809)
TGF-beta/Smad

>  <Form> (809)
Free Base

>  <CAS> (809)
425613-09-8

>  <URL> (809)
https://www.selleckchem.com/products/sj000291942.html

$$$$

csChFnd80/07312315042D

 22 25  0  0  0  0  0  0  0  0999 V2000
    8.7886    1.9771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2052    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0918    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5058    5.9103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7339    4.3312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3959    1.2052    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6293    3.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7604    5.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665    3.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703    4.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6188    2.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9719    6.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    5.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5425    2.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0456    3.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268    4.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6584    7.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959    2.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4150    3.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3912    6.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7489    8.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1248    8.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  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 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 20  2  0  0  0  0
 14 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (810)
7321

>  <Formula> (810)
C16H11N3O3

>  <MolWeight> (810)
293.27684

>  <Cat> (810)
S0354

>  <Name> (810)
Alsterpaullone

>  <Synonyms> (810)
Alp, 9-Nitropaullone, NSC 705701

>  <Target> (810)
Apoptosis related,Caspase,CDK,GSK-3

>  <Form> (810)
Free Base

>  <CAS> (810)
237430-03-4

>  <URL> (810)
https://www.selleckchem.com/products/alsterpaullone.html

$$$$

csChFnd80/07312315042D

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   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
    8.4871    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    6.3001    0.0000 N   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
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    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
   10.9119    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
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    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
    2.4248    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
   12.1243    4.9001    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
   14.5493    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  2  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 11  2  0  0  0  0
  6 19  1  0  0  0  0
  7 14  2  0  0  0  0
  7 24  1  0  0  0  0
  8 18  1  0  0  0  0
  8 24  2  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  2  0  0  0  0
 18 26  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (811)
7325

>  <Formula> (811)
C17H14Cl2N6O

>  <MolWeight> (811)
389.23866

>  <Cat> (811)
S0384

>  <Name> (811)
RO495

>  <Synonyms> (811)
CS-2667

>  <Target> (811)
JAK

>  <Form> (811)
Free Base

>  <CAS> (811)
1258296-60-4

>  <URL> (811)
https://www.selleckchem.com/products/ro495.html

$$$$

csChFnd80/07312315042D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2040    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.0000    0.0000 N   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
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3870    4.4734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3870    6.7266    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
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4000    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
    6.0621    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  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7 11  2  0  0  0  0
  7 15  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 17  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (812)
7327

>  <Formula> (812)
C16H10F2N6O

>  <MolWeight> (812)
340.2870064

>  <Cat> (812)
S0411

>  <Name> (812)
BAM 15

>  <Synonyms> (812)
N/A

>  <Target> (812)
AMPK,Apoptosis related,Mitochondrial Metabolism

>  <Form> (812)
Free Base

>  <CAS> (812)
210302-17-3

>  <URL> (812)
https://www.selleckchem.com/products/bam-15.html

$$$$

csChFnd80/07312315042D

 22 24  0  0  0  0  0  0  0  0999 V2000
    5.0545    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6644    1.5067    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2496    8.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    3.9923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    5.1189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5545    7.8651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895    9.1958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846    2.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    6.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5545    2.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895    1.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    3.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846    7.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3594    0.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8595    3.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2943    1.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  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
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (813)
7331

>  <Formula> (813)
C15H12Cl2N4O

>  <MolWeight> (813)
335.18798

>  <Cat> (813)
S0454

>  <Name> (813)
Adjudin

>  <Synonyms> (813)
AF-2364

>  <Target> (813)
Chloride Channel,ERK,NF-¦ÊB

>  <Form> (813)
Free Base

>  <CAS> (813)
252025-52-8

>  <URL> (813)
https://www.selleckchem.com/products/adjudin.html

$$$$

csChFnd80/07312315042D

 24 26  0  0  0  0  0  0  0  0999 V2000
    7.2195    0.2653    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9040    1.5205    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1324    4.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8103    1.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7758    5.9451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1525    2.3422    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7401    3.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5048    1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103    4.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430    5.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5808    4.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4948    2.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1626    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1859    3.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433    6.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8471    2.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    5.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2094    1.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8370    3.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5617    0.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1893    3.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5517    1.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 24  1  0  0  0  0
  3 14  1  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (814)
7359

>  <Formula> (814)
C18H13F2NO3

>  <MolWeight> (814)
329.2975264

>  <Cat> (814)
S0881

>  <Name> (814)
Mitochonic acid 5

>  <Synonyms> (814)
MA-5

>  <Target> (814)
ERK,Mitophagy,YAP

>  <Form> (814)
Free Base

>  <CAS> (814)
1354707-41-7

>  <URL> (814)
https://www.selleckchem.com/products/mitochonic-acid-5.html

$$$$

csChFnd80/07312315042D

 44 48  0  0  0  0  0  0  0  0999 V2000
    2.4168    4.1768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6232    4.8734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4168    2.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    4.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357    4.1733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0033    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357    2.7793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8270    6.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    0.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4676    2.0905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6705    2.7850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2592    2.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6705    4.1703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2592    4.1847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9001    4.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4722    4.8621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4168    5.5729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2691    5.5702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4676    0.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6718    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8704    2.0922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4089    8.2967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6137    8.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6236   10.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8045    8.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7895    6.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9987    6.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2230    6.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2230    8.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9987    8.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5695    6.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4501    6.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9910   10.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2097   11.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2097   12.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9910   13.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7723   12.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7723   11.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5550   13.2183    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  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 11  1  6  0  0  0
  6 12  2  0  0  0  0
  7 10  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
 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
 18 20  1  1  0  0  0
 18 21  1  0  0  0  0
 19 21  1  0  0  0  0
  1 22  1  6  0  0  0
 11 19  1  0  0  0  0
 19 23  1  6  0  0  0
 15 24  1  1  0  0  0
 24 25  1  0  0  0  0
 16 26  1  6  0  0  0
 21 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 31 36  1  0  0  0  0
 33 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 38  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
>  <Mol_ID> (815)
7371

>  <Formula> (815)
C29H30O13

>  <MolWeight> (815)
586.5407

>  <Cat> (815)
S1273

>  <Name> (815)
Amarogentin

>  <Synonyms> (815)
AG

>  <Target> (815)
Akt,AMPK,Apoptosis related,PI3K,Taste Receptor,TNF-alpha

>  <Form> (815)
Free Base

>  <CAS> (815)
21018-84-8

>  <URL> (815)
https://www.selleckchem.com/products/amarogentin.html

$$$$

csChFnd80/07312315042D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.8497    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  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    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
    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
    2.4249    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    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
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 15  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Mol_ID> (816)
7373

>  <Formula> (816)
C13H8O3

>  <MolWeight> (816)
212.20082

>  <Cat> (816)
S1321

>  <Name> (816)
Urolithin B

>  <Synonyms> (816)
N/A

>  <Target> (816)
Akt,AMPK,ERK,I¦ÊB/IKK,JNK,NF-¦ÊB

>  <Form> (816)
Free Base

>  <CAS> (816)
1139-83-9

>  <URL> (816)
https://www.selleckchem.com/products/urolithin-b.html

$$$$

csChFnd80/07312315042D

 29 32  0  0  0  0  0  0  0  0999 V2000
    9.3755    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0342    1.0812    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9530    2.7398    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3240   10.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    6.6862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    3.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667    4.9821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845    7.4395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845    2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    6.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    2.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4895    3.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2942    1.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1684   10.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4529    8.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933   11.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 25  1  0  0  0  0
  4 29  1  0  0  0  0
  5 23  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  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 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  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
 20 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <Mol_ID> (817)
7382

>  <Formula> (817)
C21H16F3N3O2

>  <MolWeight> (817)
399.3658496

>  <Cat> (817)
S2962

>  <Name> (817)
NP-G2-044

>  <Synonyms> (817)
N/A

>  <Target> (817)
Fascin

>  <Form> (817)
Free Base

>  <CAS> (817)
1807454-59-6

>  <URL> (817)
https://www.selleckchem.com/products/np-g2-044.html

$$$$

csChFnd80/07312315042D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.1332    5.6116    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7332    5.6116    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2484    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.4484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324    0.7193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    6.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    7.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    7.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8640    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8640    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324    2.1776    0.0000 C   0  0  0  0  0  0  0  0  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
  3 13  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 12  1  0  0  0  0
  8 20  2  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  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
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  2  0  0  0  0
M  END
>  <Mol_ID> (818)
7383

>  <Formula> (818)
C13H17Cl2N3O2S

>  <MolWeight> (818)
350.26398

>  <Cat> (818)
S2964

>  <Name> (818)
HA-100 dihydrochloride

>  <Synonyms> (818)
N/A

>  <Target> (818)
MLCK,PKA,PKC,PKG

>  <Form> (818)
Dihydrochloride

>  <CAS> (818)
210297-47-5

>  <URL> (818)
https://www.selleckchem.com/products/ha-100.html

$$$$

csChFnd80/07312315042D

  6  5  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    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
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 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  6  1  0  0  0  0
  2  4  2  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (819)
7436

>  <Formula> (819)
C3H4O3

>  <MolWeight> (819)
88.06206

>  <Cat> (819)
S3143

>  <Name> (819)
Pyruvic acid

>  <Synonyms> (819)
Acetylformic acid

>  <Target> (819)
ATPase,Casein Kinase,LDH

>  <Form> (819)
Free Base

>  <CAS> (819)
127-17-3

>  <URL> (819)
https://www.selleckchem.com/products/pyruvic-acid.html

$$$$

csChFnd80/07312315042D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.3792    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3792    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    4.6326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0166    2.1000    0.0000 N   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  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
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  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
 10 11  1  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
  5 14  1  0  0  0  0
 10 18  1  0  0  0  0
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 20 21  1  0  0  0  0
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 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
  1 23  1  0  0  0  0
M  END
>  <Mol_ID> (820)
7504

>  <Formula> (820)
C17H20N6O2S

>  <MolWeight> (820)
372.4447

>  <Cat> (820)
S6517

>  <Name> (820)
GNE-493

>  <Synonyms> (820)
N/A

>  <Target> (820)
mTOR,PI3K

>  <Form> (820)
Free Base

>  <CAS> (820)
1033735-94-2

>  <URL> (820)
https://www.selleckchem.com/products/gne-493.html

$$$$

csChFnd80/07312315042D

 21 22  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
 11 14  1  0  0  0  0
 10 11  1  0  0  0  0
  4 10  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <Mol_ID> (821)
7508

>  <Formula> (821)
C15H15NO4S

>  <MolWeight> (821)
305.3489

>  <Cat> (821)
S6901

>  <Name> (821)
MSAB

>  <Synonyms> (821)
N/A

>  <Target> (821)
Wnt/beta-catenin

>  <Form> (821)
Free Base

>  <CAS> (821)
173436-66-3

>  <URL> (821)
https://www.selleckchem.com/products/msab.html

$$$$

csChFnd80/07312315042D

 27 29  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  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
 14 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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 23 18  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (822)
7512

>  <Formula> (822)
C21H19F2NO3

>  <MolWeight> (822)
371.3772664

>  <Cat> (822)
S6920

>  <Name> (822)
SEA0400

>  <Synonyms> (822)
N/A

>  <Target> (822)
Calcium Channel,ERK,NCX,p38 MAPK,ROS,Sodium Channel

>  <Form> (822)
Free Base

>  <CAS> (822)
223104-29-8

>  <URL> (822)
https://www.selleckchem.com/products/sea0400.html

$$$$

csChFnd80/07312315042D

 28 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (823)
7524

>  <Formula> (823)
C23H39NO4

>  <MolWeight> (823)
393.56006

>  <Cat> (823)
S6959

>  <Name> (823)
Perhexiline maleate

>  <Synonyms> (823)
N/A

>  <Target> (823)
CPT

>  <Form> (823)
Maleate

>  <CAS> (823)
6724-53-4

>  <URL> (823)
https://www.selleckchem.com/products/perhexiline-maleate.html

$$$$

csChFnd80/07312315042D

 32 35  0  0  0  0  0  0  0  0999 V2000
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 27 32  2  0  0  0  0
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M  END
>  <Mol_ID> (824)
7525

>  <Formula> (824)
C26H28N6

>  <MolWeight> (824)
424.54072

>  <Cat> (824)
S6962

>  <Name> (824)
TPEN

>  <Synonyms> (824)
TPEDA

>  <Target> (824)
Apoptosis related,NOS

>  <Form> (824)
Free Base

>  <CAS> (824)
16858-02-9

>  <URL> (824)
https://www.selleckchem.com/products/tpen.html

$$$$

csChFnd80/07312315042D

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M  END
>  <Mol_ID> (825)
7526

>  <Formula> (825)
C22H14FN5

>  <MolWeight> (825)
367.3784632

>  <Cat> (825)
S6963

>  <Name> (825)
APTO-253

>  <Synonyms> (825)
LOR-253, LT-253

>  <Target> (825)
Apoptosis related,KLF,Myc,p21

>  <Form> (825)
Free Base

>  <CAS> (825)
916151-99-0

>  <URL> (825)
https://www.selleckchem.com/products/apto-253.html

$$$$

csChFnd80/07312315042D

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M  END
>  <Mol_ID> (826)
7532

>  <Formula> (826)
C15H17F3N2O

>  <MolWeight> (826)
298.3034896

>  <Cat> (826)
S8950

>  <Name> (826)
MYF-01-37

>  <Synonyms> (826)
N/A

>  <Target> (826)
TEAD

>  <Form> (826)
Free Base

>  <CAS> (826)
2416417-65-5

>  <URL> (826)
https://www.selleckchem.com/products/myf-01-37.html

$$$$

csChFnd80/07312315042D

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M  END
>  <Mol_ID> (827)
7541

>  <Formula> (827)
C119H206N32O35

>  <MolWeight> (827)
2645.10234

>  <Cat> (827)
S9664

>  <Name> (827)
Colivelin

>  <Synonyms> (827)
CLN

>  <Target> (827)
Beta Amyloid,STAT

>  <Form> (827)
Free Base

>  <CAS> (827)
867021-83-8

>  <URL> (827)
https://www.selleckchem.com/products/colivelin.html

$$$$

csChFnd80/07312315042D

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 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 40 43  2  0  0  0  0
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M  END
>  <Mol_ID> (828)
7551

>  <Formula> (828)
C29H36F3N3O8S

>  <MolWeight> (828)
643.6716496

>  <Cat> (828)
S9698

>  <Name> (828)
Ezatiostat

>  <Synonyms> (828)
TER199, TLK199, Telintra

>  <Target> (828)
Apoptosis related,ERK,JNK,Transferase

>  <Form> (828)
Free Base

>  <CAS> (828)
168682-53-9

>  <URL> (828)
https://www.selleckchem.com/products/ezatiostat.html

$$$$

csChFnd80/07312315042D

 34 34  0  0  0  0  0  0  0  0999 V2000
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  7 13  1  1  0  0  0
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 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
>  <Mol_ID> (829)
7556

>  <Formula> (829)
C19H32N4O11

>  <MolWeight> (829)
492.47758

>  <Cat> (829)
S9709

>  <Name> (829)
Muramyl dipeptide

>  <Synonyms> (829)
MDP

>  <Target> (829)
RUNX

>  <Form> (829)
Free Base

>  <CAS> (829)
53678-77-6

>  <URL> (829)
https://www.selleckchem.com/products/muramyl-dipeptide.html

$$$$

csChFnd80/07312315042D

 18 19  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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  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
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 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  9  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (830)
7560

>  <Formula> (830)
C15H18N2O

>  <MolWeight> (830)
242.31622

>  <Cat> (830)
S9719

>  <Name> (830)
CB-103

>  <Synonyms> (830)
N/A

>  <Target> (830)
Notch

>  <Form> (830)
Free Base

>  <CAS> (830)
218457-67-1

>  <URL> (830)
https://www.selleckchem.com/products/cb-103.html

$$$$

csChFnd80/07312315042D

 27 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (831)
7573

>  <Formula> (831)
C20H12O7

>  <MolWeight> (831)
364.30508

>  <Cat> (831)
S5978

>  <Name> (831)
Gallein

>  <Synonyms> (831)
Pyrogallol phthalein

>  <Target> (831)
Dyes,PI3K

>  <Form> (831)
Free Base

>  <CAS> (831)
2103-64-2

>  <URL> (831)
http://www.selleckchem.com/products/gallein.html

$$$$

csChFnd80/07312315042D

 21 22  0  0  0  0  0  0  0  0999 V2000
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 17 18  1  0  0  0  0
 19 21  2  0  0  0  0
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M  END
>  <Mol_ID> (832)
7576

>  <Formula> (832)
C14H10Cl4N2O

>  <MolWeight> (832)
364.054

>  <Cat> (832)
S3375

>  <Name> (832)
Mitochondrial Fusion Promoter M1

>  <Synonyms> (832)
N/A

>  <Target> (832)
Mitochondrial Metabolism

>  <Form> (832)
Free Base

>  <CAS> (832)
219315-22-7

>  <URL> (832)
http://www.selleckchem.com/products/mitochondrial-fusion-promoter-m1.html

$$$$

csChFnd80/07312315042D

 40 46  0  0  0  0  0  0  0  0999 V2000
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   11.9053    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7282    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0597    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0597    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2956    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1923    0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4713    1.5106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7783    1.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2800    2.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9730    2.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
 11 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 10  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 30  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 37  1  0  0  0  0
M  END
>  <Mol_ID> (833)
7583

>  <Formula> (833)
C29H29N7O3S

>  <MolWeight> (833)
555.65066

>  <Cat> (833)
S8948

>  <Name> (833)
SRX3207

>  <Synonyms> (833)
N/A

>  <Target> (833)
Epigenetic Reader Domain,PI3K,Syk

>  <Form> (833)
Free Base

>  <CAS> (833)
2254693-15-5

>  <URL> (833)
http://www.selleckchem.com/products/srx3207.html

$$$$

csChFnd80/07312315042D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.6374    2.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2126    2.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8500    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2748    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7624    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (834)
7624

>  <Formula> (834)
C7H15NO3

>  <MolWeight> (834)
161.1989

>  <Cat> (834)
S5937

>  <Name> (834)
DL-Carnitine

>  <Synonyms> (834)
(¡À)-Carnitin

>  <Target> (834)
Others

>  <Form> (834)
Free Base

>  <CAS> (834)
461-06-3, 406-76-8

>  <URL> (834)
http://www.selleckchem.com/products/dl-carnitine.html

$$$$

csChFnd80/07312315042D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4382    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506    2.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2255    2.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631    2.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506    4.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    0.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061    2.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0755    2.7920    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3209    2.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0755    4.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5428    2.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3760    4.8161    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5428    4.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9151    2.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9854    1.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3760    6.2158    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
  7 11  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
 12 14  1  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
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (835)
7683

>  <Formula> (835)
C16H22O3

>  <MolWeight> (835)
262.34408

>  <Cat> (835)
S4572

>  <Name> (835)
Homosalate

>  <Synonyms> (835)
HMS, Homomenthyl salicylate

>  <Target> (835)
Akt,PI3K

>  <Form> (835)
Free Base

>  <CAS> (835)
118-56-9

>  <URL> (835)
http://www.selleckchem.com/products/homosalate.html

$$$$

csChFnd80/07312315042D

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.8721    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9379    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.7379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5100    8.3863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2195    6.2764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9990    8.3716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5261    4.0893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.7379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5100    2.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7960    1.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1959    1.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947    4.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947    6.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0044    6.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 25  1  0  0  0  0
  3 15  1  0  0  0  0
  3 28  1  0  0  0  0
  4 23  2  0  0  0  0
  5 27  1  0  0  0  0
  6 27  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  9 19  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 22  2  0  0  0  0
 15 17  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  2  0  0  0  0
 17 25  2  0  0  0  0
 18 19  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (836)
7690

>  <Formula> (836)
C19H23ClFN3O4

>  <MolWeight> (836)
411.8550232

>  <Cat> (836)
S5964

>  <Name> (836)
Gatifloxacin hydrochloride

>  <Synonyms> (836)
AM-1155 hydrochloride, CG5501 hydrochloride, BMS-206584 hydrochloride, PD135432 hydrochloride

>  <Target> (836)
Topoisomerase

>  <Form> (836)
Hydrochloride

>  <CAS> (836)
121577-32-0

>  <URL> (836)
http://www.selleckchem.com/products/gatifloxacin-hydrochloride.html

$$$$

csChFnd80/07312315042D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2126    4.1957    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8927    4.1934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    4.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6842    2.1003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4758    4.1982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421    2.1003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1011    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8011    0.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5011    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4758    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  2  0  0  0  0
  4 17  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 12  2  0  0  0  0
  6 16  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  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 10  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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (837)
7699

>  <Formula> (837)
C16H13Cl2N3O2

>  <MolWeight> (837)
350.19932

>  <Cat> (837)
S0374

>  <Name> (837)
GDC046

>  <Synonyms> (837)
N/A

>  <Target> (837)
JAK

>  <Form> (837)
Free Base

>  <CAS> (837)
1258292-64-6

>  <URL> (837)
http://www.selleckchem.com/products/gdc046.html

$$$$

csChFnd80/07312315042D

 25 27  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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  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
  8 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 19 21  1  0  0  0  0
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  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (838)
7700

>  <Formula> (838)
C19H18FN3O2

>  <MolWeight> (838)
339.3635232

>  <Cat> (838)
S0995

>  <Name> (838)
BioE-1115

>  <Synonyms> (838)
N/A

>  <Target> (838)
Casein Kinase,Serine/threonin kinase

>  <Form> (838)
Free Base

>  <CAS> (838)
1268863-35-9

>  <URL> (838)
http://www.selleckchem.com/products/bioe-1115.html

$$$$

csChFnd80/07312315042D

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   12.6501    9.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16  1  1  1  0  0  0
  1 28  1  0  0  0  0
 15  2  1  6  0  0  0
 19  3  1  6  0  0  0
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 32 35  1  0  0  0  0
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 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  2  0  0  0  0
 37 44  1  0  0  0  0
 39 43  2  0  0  0  0
 40 42  2  0  0  0  0
 40 47  1  0  0  0  0
 41 42  1  0  0  0  0
 41 45  1  0  0  0  0
 43 49  1  0  0  0  0
 43 50  1  0  0  0  0
 44 48  1  0  0  0  0
 45 46  1  0  0  0  0
 46 48  2  0  0  0  0
M  END
>  <Mol_ID> (839)
7715

>  <Formula> (839)
C37H45NO12

>  <MolWeight> (839)
695.7527

>  <Cat> (839)
S4425

>  <Name> (839)
Rifamycin S

>  <Synonyms> (839)
N/A

>  <Target> (839)
Antibiotics,Bacterial,ROS

>  <Form> (839)
Free Base

>  <CAS> (839)
13553-79-2

>  <URL> (839)
http://www.selleckchem.com/products/rifamycin-s.html

$$$$

csChFnd80/07312315042D

 43 48  0  0  0  0  0  0  0  0999 V2000
   10.3147    3.6039    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4234    9.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0131    2.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6163    4.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5053   14.3853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5859    7.0573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    8.0621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9570    7.5667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2096    5.2573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8363    3.4611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5835    5.7656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9695    1.5097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4144   12.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1245   13.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7950   13.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5243    4.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
 27 28  2  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 36 38  1  0  0  0  0
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M  END
>  <Mol_ID> (840)
7746

>  <Formula> (840)
C31H40N8O3S

>  <MolWeight> (840)
604.7661

>  <Cat> (840)
S8917

>  <Name> (840)
ME-401

>  <Synonyms> (840)
P110¦Ä-IN-1, PWT-143

>  <Target> (840)
PI3K

>  <Form> (840)
Free Base

>  <CAS> (840)
1595129-71-7

>  <URL> (840)
http://www.selleckchem.com/products/me-401.html

$$$$

csChFnd80/07312315042D

  9  8  0  0  0  0  0  0  0  0999 V2000
    1.2125    1.4000    0.0000 N   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
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
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  1  8  1  0  0  0  0
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  3  8  2  0  0  0  0
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  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (841)
7774

>  <Formula> (841)
C4H11N5

>  <MolWeight> (841)
129.16364

>  <Cat> (841)
S5958

>  <Name> (841)
Metformin

>  <Synonyms> (841)
1,1-Dimethylbiguanide

>  <Target> (841)
AMPK,Apoptosis related,JNK,Mitophagy,p38 MAPK

>  <Form> (841)
Free Base

>  <CAS> (841)
657-24-9

>  <URL> (841)
http://www.selleckchem.com/products/metformin.html

$$$$

csChFnd80/07312315042D

 23 24  0  0  0  0  0  0  0  0999 V2000
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    9.6998    2.7972    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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 17 21  1  0  0  0  0
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M  END
>  <Mol_ID> (842)
7778

>  <Formula> (842)
C13H9ClN2O6S

>  <MolWeight> (842)
356.73836

>  <Cat> (842)
S2968

>  <Name> (842)
CTPI-2

>  <Synonyms> (842)
N/A

>  <Target> (842)
Mitochondrial Metabolism

>  <Form> (842)
Free Base

>  <CAS> (842)
68003-38-3

>  <URL> (842)
http://www.selleckchem.com/products/ctpi-2.html

$$$$

csChFnd80/07312315042D

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 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
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 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
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M  END
>  <Mol_ID> (843)
7792

>  <Formula> (843)
C17H15N3O6

>  <MolWeight> (843)
357.3175

>  <Cat> (843)
S4842

>  <Name> (843)
Balsalazide

>  <Synonyms> (843)
Colazal, Giazo

>  <Target> (843)
Immunology & Inflammation related,Interleukins,STAT

>  <Form> (843)
Free Base

>  <CAS> (843)
80573-04-2

>  <URL> (843)
http://www.selleckchem.com/products/balsalazide.html

$$$$

csChFnd80/07312315042D

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M  END
>  <Mol_ID> (844)
7803

>  <Formula> (844)
C14H13N3OS

>  <MolWeight> (844)
271.33752

>  <Cat> (844)
S0981

>  <Name> (844)
BD750

>  <Synonyms> (844)
N/A

>  <Target> (844)
JAK,STAT

>  <Form> (844)
Free Base

>  <CAS> (844)
892686-59-8

>  <URL> (844)
http://www.selleckchem.com/products/bd750.html

$$$$

csChFnd80/07312315042D

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M  CHG  1   1  -1
M  CHG  1   2   1
M  RAD  1   3   1
M  END
>  <Mol_ID> (845)
7839

>  <Formula> (845)
C29H35ClN2O2P **

>  <MolWeight> (845)
510.027161

>  <Cat> (845)
S9733

>  <Name> (845)
Mito-TEMPO

>  <Synonyms> (845)
N/A

>  <Target> (845)
RIP kinase

>  <Form> (845)
Free Base

>  <CAS> (845)
1334850-99-5

>  <URL> (845)
http://www.selleckchem.com/products/mito-tempo.html

$$$$

csChFnd80/07312315042D

 26 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (846)
7840

>  <Formula> (846)
C20H24N4OS

>  <MolWeight> (846)
368.49576

>  <Cat> (846)
S9735

>  <Name> (846)
MGH-CP1

>  <Synonyms> (846)
N/A

>  <Target> (846)
TEAD

>  <Form> (846)
Free Base

>  <CAS> (846)
896657-58-2

>  <URL> (846)
http://www.selleckchem.com/products/mgh-cp1.html

$$$$

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  9 10  1  0  0  0  0
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  1 11  1  0  0  0  0
 13 14  2  0  0  0  0
 12 14  1  0  0  0  0
 13  3  1  0  0  0  0
 12  4  1  0  0  0  0
  2 15  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
  6 17  1  0  0  0  0
 13 18  1  0  0  0  0
  2 19  1  1  0  0  0
M  END
>  <Mol_ID> (847)
7851

>  <Formula> (847)
C15H16O3

>  <MolWeight> (847)
244.28574

>  <Cat> (847)
E0011

>  <Name> (847)
Linderalactone

>  <Synonyms> (847)
N/A

>  <Target> (847)
Bcl-2,JAK,STAT

>  <Form> (847)
Free Base

>  <CAS> (847)
728-61-0

>  <URL> (847)
http://www.selleckchem.com/products/linderalactone.html

$$$$

csChFnd80/07312315042D

 35 39  0  0  0  0  0  0  0  0999 V2000
    1.2123    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.3123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0621    4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.0123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.4123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9784    4.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7398    6.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1704    7.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    7.4818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8414    8.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2739    9.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    8.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.1123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    4.7123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.4123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.8123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.0123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.3123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.6123    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  6  0  0  0
  4  6  1  1  0  0  0
  4  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  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  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  6  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  6  0  0  0
 17 25  1  0  0  0  0
 25 27  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 11 31  1  0  0  0  0
 31 32  1  0  0  0  0
  3 32  1  0  0  0  0
  7 32  1  0  0  0  0
 32 33  1  1  0  0  0
  1 34  2  0  0  0  0
 31 35  1  6  0  0  0
M  END
>  <Mol_ID> (848)
7855

>  <Formula> (848)
C30H48O

>  <MolWeight> (848)
424.70152

>  <Cat> (848)
E0020

>  <Name> (848)
Lupenone

>  <Synonyms> (848)
Lup-20(29)-en-3-one, lupeone

>  <Target> (848)
Akt,Apoptosis related,Immunology & Inflammation related,PI3K

>  <Form> (848)
Free Base

>  <CAS> (848)
1617-70-5

>  <URL> (848)
http://www.selleckchem.com/products/lupenone.html

$$$$

csChFnd80/07312315042D

 60 68  0  0  0  0  0  0  0  0999 V2000
    5.0631   13.9635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331   11.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4013    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1434   10.1675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9765    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4013    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9765    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5516    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    6.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5516    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8013    3.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6013    3.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9765    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0013    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5516    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1268    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5839   11.5826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4629   12.6721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2850   12.0824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8461   12.4557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3564   13.4722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3502   11.1496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6997   13.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0879   10.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9480   11.7265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4710   10.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7872   10.9019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1945   12.8867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7047   10.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7442   13.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7116   12.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3012    9.4725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4453   10.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1866   13.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5577   14.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8998    9.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2141   11.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7981    9.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7610   10.3894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1595   14.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3982   13.0306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0349   11.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1889    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   13.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1889    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9765    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7640    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7640    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5516    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8013    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7640    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5013    4.3876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9013    4.3876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7640    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9013    6.8125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6013    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5516    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3392    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3392    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6013    8.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21  1  1  1  0  0  0
 28  1  1  6  0  0  0
  2 28  1  0  0  0  0
  2 42  1  0  0  0  0
 32  3  1  1  0  0  0
 43  3  1  1  0  0  0
 39  4  1  1  0  0  0
  5 43  1  0  0  0  0
  5 47  1  0  0  0  0
 45  6  1  6  0  0  0
 50  6  1  6  0  0  0
 46  7  1  1  0  0  0
 51  7  1  1  0  0  0
 48  8  1  1  0  0  0
  9 50  1  0  0  0  0
  9 55  1  0  0  0  0
 10 51  1  0  0  0  0
 10 58  1  0  0  0  0
 52 11  1  1  0  0  0
 53 12  1  1  0  0  0
 54 13  1  6  0  0  0
 56 14  1  6  0  0  0
 57 15  1  1  0  0  0
 59 16  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  1  0  0  0  0
 17 29  1  1  0  0  0
 18 20  1  0  0  0  0
 18 23  1  1  0  0  0
 19 21  1  0  0  0  0
 19 25  1  1  0  0  0
 20 22  1  0  0  0  0
 20 30  1  6  0  0  0
 21 23  1  0  0  0  0
 22 26  1  1  0  0  0
 22 27  1  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 25 33  1  6  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 36  1  1  0  0  0
 28 35  1  0  0  0  0
 30 34  1  0  0  0  0
 31 34  2  0  0  0  0
 31 37  1  0  0  0  0
 32 38  1  0  0  0  0
 35 40  1  0  0  0  0
 37 39  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 48  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  1  0  0  0
 50 52  1  0  0  0  0
 51 54  1  0  0  0  0
 52 53  1  0  0  0  0
 53 56  1  0  0  0  0
 54 57  1  0  0  0  0
 55 56  1  0  0  0  0
 55 60  1  1  0  0  0
 57 59  1  0  0  0  0
 58 59  1  0  0  0  0
M  END
>  <Mol_ID> (849)
7856

>  <Formula> (849)
C44H70O16

>  <MolWeight> (849)
855.017

>  <Cat> (849)
E0022

>  <Name> (849)
Ophiopogonin D

>  <Synonyms> (849)
OJV-VI, Deacetylophiopogonin C

>  <Target> (849)
AMPK,Immunology & Inflammation related,NF-¦ÊB

>  <Form> (849)
Free Base

>  <CAS> (849)
945619-74-9

>  <URL> (849)
http://www.selleckchem.com/products/ophiopogonin-d.html

$$$$

csChFnd80/07312315042D

 29 29  0  0  0  0  0  0  0  0999 V2000
    3.2598   17.9594    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8598   17.9594    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.2195    7.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5822    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325    0.7001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    2.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325    4.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1574    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3698    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5823    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    2.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    4.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3698    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5822    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7946    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0071    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0071    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4319    6.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  2  0  0  0  0
  6 17  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  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
 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> (850)
7863

>  <Formula> (850)
C22H28Cl2N4O

>  <MolWeight> (850)
435.38992

>  <Cat> (850)
E0035

>  <Name> (850)
CP-31398 Dihydrochloride

>  <Synonyms> (850)
N/A

>  <Target> (850)
p53

>  <Form> (850)
Dihydrochloride

>  <CAS> (850)
1217195-61-3

>  <URL> (850)
http://www.selleckchem.com/products/cp-31398-dihydrochloride.html

$$$$

csChFnd80/07312315042D

 29 33  0  0  0  0  0  0  0  0999 V2000
    8.8177    5.3993    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5993    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1138    7.3687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464    5.4070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1771    6.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3927    6.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6053    7.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8771    5.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0301    7.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8177    6.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0301    8.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3075    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    6.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6053    8.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8177    9.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2817    6.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2817    9.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1305    2.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152    3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    5.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    7.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5501    7.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5501    8.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611    1.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1688    1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    5.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    7.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5 28  2  0  0  0  0
  5 29  1  0  0  0  0
  6  9  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  2  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 28  1  0  0  0  0
 22 29  2  0  0  0  0
 23 24  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (851)
7877

>  <Formula> (851)
C24H15F2N3

>  <MolWeight> (851)
383.3928064

>  <Cat> (851)
S0350

>  <Name> (851)
CK1-IN-1

>  <Synonyms> (851)
PUN51207, Compound 1C

>  <Target> (851)
Casein Kinase

>  <Form> (851)
Free Base

>  <CAS> (851)
1784751-20-7

>  <URL> (851)
http://www.selleckchem.com/products/ck1-in-1.html

$$$$

csChFnd80/07312315042D

 25 29  0  0  0  0  0  0  0  0999 V2000
    1.9637    4.9939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6534    6.5087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    0.2734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9662    1.6354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1885    6.1228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846    3.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5168    4.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480    3.4628    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
    7.9721    3.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7911    2.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3637    4.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192    5.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6444    2.0712    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
    8.5459    5.1688    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
   10.1840    2.8978    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
    9.9388    5.3103    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
   10.7578    4.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  2  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  2  0  0  0  0
  9 11  1  0  0  0  0
  9 17  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  2  0  0  0  0
 11 13  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 13 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (852)
7881

>  <Formula> (852)
C20H13N3O2

>  <MolWeight> (852)
327.33612

>  <Cat> (852)
S0754

>  <Name> (852)
Bisindolylmaleimide IV

>  <Synonyms> (852)
Arcyriarubin A, BIM IV, Compound 5/1a

>  <Target> (852)
CMV,PKA,PKC

>  <Form> (852)
Free Base

>  <CAS> (852)
119139-23-0

>  <URL> (852)
http://www.selleckchem.com/products/bisindolylmaleimide-iv.html

$$$$

csChFnd80/07312315042D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.7497    3.7232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845    7.3072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1669    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7668    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    5.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0668    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7668    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0668    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3 17  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  3  0  0  0
  9 10  1  0  0  0  0
 10 13  2  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 18  2  0  0  0  0
 15 16  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  CFW  10 B_NG_STER 3
M  END
>  <Mol_ID> (853)
7883

>  <Formula> (853)
C15H10O4

>  <MolWeight> (853)
254.2375

>  <Cat> (853)
S0817

>  <Name> (853)
SKI-V

>  <Synonyms> (853)
N/A

>  <Target> (853)
Apoptosis related,PI3K,S1P Receptor,SPHK

>  <Form> (853)
Free Base

>  <CAS> (853)
24418-86-8

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

$$$$

csChFnd80/07312315042D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    3.1754    0.0000 S   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
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806    1.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    4.0694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    1.8166    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
    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
    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
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    2.1077    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
    9.4904    3.0290    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 15  1  0  0  0  0
  2 17  2  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  4 11  1  0  0  0  0
  5 14  2  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  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 10  2  0  0  0  0
  9 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (854)
7898

>  <Formula> (854)
C11H9BrN2O3S

>  <MolWeight> (854)
329.16976

>  <Cat> (854)
S3384

>  <Name> (854)
(E/Z)-IT-603

>  <Synonyms> (854)
N/A

>  <Target> (854)
NF-¦ÊB

>  <Form> (854)
Free Base

>  <CAS> (854)
292168-90-2

>  <URL> (854)
http://www.selleckchem.com/products/it-603.html

$$$$

csChFnd80/07312315042D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    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
    2.4248    4.2000    0.0000 N   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
    7.2747    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5261    7.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5261   10.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947    8.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    3.5000    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  2  0  0  0  0
  3 21  2  0  0  0  0
  4 18  1  0  0  0  0
  4 21  1  0  0  0  0
  5 18  2  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  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 15  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 13 17  1  0  0  0  0
 16 17  2  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (855)
7901

>  <Formula> (855)
C17H14N2O2S

>  <MolWeight> (855)
310.37026

>  <Cat> (855)
S3541

>  <Name> (855)
I3MT-3

>  <Synonyms> (855)
HMPSNE

>  <Target> (855)
3-MST

>  <Form> (855)
Free Base

>  <CAS> (855)
459420-09-8

>  <URL> (855)
http://www.selleckchem.com/products/i3mt-3.html

$$$$

csChFnd80/07312315042D

 31 34  0  0  0  0  0  0  0  0999 V2000
    2.4200    7.4873    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221    6.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1179    8.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7449    6.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7489    2.6098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    6.7899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0573    5.3947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3262    2.6043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9038    2.6029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1104    4.7038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9530    4.7096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7489    1.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0510    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5394    3.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103    8.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5354    4.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2684    3.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3225    5.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7449    5.4071    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
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  1 21  1  0  0  0  0
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  8 27  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 27  2  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
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 22 30  2  0  0  0  0
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 26 28  2  0  0  0  0
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M  END
>  <Mol_ID> (856)
7904

>  <Formula> (856)
C20H27N7O3S

>  <MolWeight> (856)
445.53848

>  <Cat> (856)
S3566

>  <Name> (856)
Cerdulatinib (PRT062070)

>  <Synonyms> (856)
PRT2070

>  <Target> (856)
JAK,Syk

>  <Form> (856)
Free Base

>  <CAS> (856)
1198300-79-6

>  <URL> (856)
http://www.selleckchem.com/products/cerdulatinib.html

$$$$

csChFnd80/07312315042D

 15 15  0  0  0  0  0  0  0  0999 V2000
    9.7014    2.7986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2765    2.7986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    2.1007    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
    4.8514    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629    0.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2765    4.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
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  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  1  0  0  0
  7 15  1  0  0  0  0
 10 12  1  0  0  0  0
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M  END
>  <Mol_ID> (857)
7912

>  <Formula> (857)
C13H18O2

>  <MolWeight> (857)
206.28082

>  <Cat> (857)
S5899

>  <Name> (857)
(R)-(-)-Ibuprofen

>  <Synonyms> (857)
(R)-Ibuprofen

>  <Target> (857)
NF-¦ÊB

>  <Form> (857)
Free Base

>  <CAS> (857)
51146-57-7

>  <URL> (857)
http://www.selleckchem.com/products/-r-ibuprofen.html

$$$$

csChFnd80/07312315042D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    7.1792    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800    3.7717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 13  1  0  0  0  0
 11 17  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 21  2  0  0  0  0
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 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Mol_ID> (858)
7920

>  <Formula> (858)
C17H11Cl2N3O2

>  <MolWeight> (858)
360.19414

>  <Cat> (858)
S6085

>  <Name> (858)
KY19382 (A3051)

>  <Synonyms> (858)
N/A

>  <Target> (858)
GSK-3,Wnt/beta-catenin

>  <Form> (858)
Free Base

>  <CAS> (858)
2226664-93-1

>  <URL> (858)
http://www.selleckchem.com/products/ky19382-a3051.html

$$$$

csChFnd80/07312315042D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.4000   12.0673    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.0673    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    3.1269    4.2484    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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  3  6  1  0  0  0  0
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  8 22  2  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  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
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 17 20  1  0  0  0  0
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 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (859)
7924

>  <Formula> (859)
C16H23Cl2N3O2S

>  <MolWeight> (859)
392.34372

>  <Cat> (859)
S6214

>  <Name> (859)
H-1152 dihydrochloride

>  <Synonyms> (859)
H-1152 2HCl

>  <Target> (859)
Aurora Kinase,CaMK,PKA,PKC,PKG,ROCK

>  <Form> (859)
Dihydrochloride

>  <CAS> (859)
871543-07-6

>  <URL> (859)
http://www.selleckchem.com/products/h-1152-dihydrochloride.html

$$$$

csChFnd80/07312315042D

 18 19  0  0  0  0  0  0  0  0999 V2000
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   11.2018    2.4246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 11  2  1  1  0  0  0
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  4 18  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
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 11 13  1  0  0  0  0
 14 15  2  0  0  0  0
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 15 17  1  0  0  0  0
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M  END
>  <Mol_ID> (860)
7933

>  <Formula> (860)
C14H21N3O

>  <MolWeight> (860)
247.33604

>  <Cat> (860)
S6390

>  <Name> (860)
Y-27632

>  <Synonyms> (860)
N/A

>  <Target> (860)
ROCK

>  <Form> (860)
Free Base

>  <CAS> (860)
146986-50-7

>  <URL> (860)
https://www.selleckchem.com/products/y-27632-rock.html

$$$$

csChFnd80/07312315042D

 33 35  0  0  0  0  0  0  0  0999 V2000
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   13.4562    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0290    4.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3060    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1821    7.0114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3955    6.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0935    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    4.8752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0935    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 33  2  0  0  0  0
 11 18  1  0  0  0  0
 22 12  1  0  0  0  0
 29 30  1  6  0  0  0
  5 12  2  0  0  0  0
 24 23  1  0  0  0  0
 13 16  2  0  0  0  0
 22 15  1  0  0  0  0
 18 33  1  0  0  0  0
 26 17  1  0  0  0  0
  7 16  1  0  0  0  0
 25 23  1  0  0  0  0
  9 11  1  0  0  0  0
 10 29  1  0  0  0  0
 24  4  1  0  0  0  0
 29 15  1  0  0  0  0
  6 16  1  0  0  0  0
 32  3  2  0  0  0  0
 28 33  1  0  0  0  0
 26 30  1  0  0  0  0
 24 27  2  0  0  0  0
  9 25  1  6  0  0  0
  7 12  1  0  0  0  0
  9 31  1  0  0  0  0
 10  2  1  0  0  0  0
 21 31  1  0  0  0  0
 13  3  1  0  0  0  0
  8 27  1  0  0  0  0
 17  8  2  0  0  0  0
 17  1  1  0  0  0  0
 20 31  2  0  0  0  0
  1  4  2  0  0  0  0
 10  5  1  0  0  0  0
  5  3  1  0  0  0  0
 14 23  2  0  0  0  0
M  END
>  <Mol_ID> (861)
7941

>  <Formula> (861)
C20H25N7O6

>  <MolWeight> (861)
459.4558

>  <Cat> (861)
S6909

>  <Name> (861)
Levomefolic acid

>  <Synonyms> (861)
5-MTHF, LMSR, Metafolin, Nutrifolin

>  <Target> (861)
DNA/RNA Synthesis

>  <Form> (861)
Free Base

>  <CAS> (861)
31690-09-2

>  <URL> (861)
http://www.selleckchem.com/products/levomefolic-acid.html

$$$$

csChFnd80/07312315042D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.7000    4.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.4641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8000    3.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3059    7.8162    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
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  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
 13 17  2  0  0  0  0
 12 14  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 10 20  1  0  0  0  0
 11 18  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
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 24 27  1  1  0  0  0
 19 23  1  0  0  0  0
  6 16  1  0  0  0  0
  2  6  1  1  0  0  0
M  END
>  <Mol_ID> (862)
7962

>  <Formula> (862)
C18H19F2N5O4

>  <MolWeight> (862)
407.3713664

>  <Cat> (862)
S8668

>  <Name> (862)
Inavolisib (GDC-0077)

>  <Synonyms> (862)
RG6114, RO-7113755

>  <Target> (862)
PI3K

>  <Form> (862)
Free Base

>  <CAS> (862)
2060571-02-8

>  <URL> (862)
http://www.selleckchem.com/products/gdc-0077.html

$$$$

csChFnd80/07312315042D

 24 27  0  0  0  0  0  0  0  0999 V2000
    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
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
  4  7  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
 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 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 15 24  2  0  0  0  0
 19 24  1  0  0  0  0
 11 16  1  0  0  0  0
  1  9  1  0  0  0  0
M  END
>  <Mol_ID> (863)
7965

>  <Formula> (863)
C20H22N4

>  <MolWeight> (863)
318.41548

>  <Cat> (863)
S9828

>  <Name> (863)
WAY-262611

>  <Synonyms> (863)
BML-WN110

>  <Target> (863)
Wnt/beta-catenin

>  <Form> (863)
Free Base

>  <CAS> (863)
1123231-07-1

>  <URL> (863)
http://www.selleckchem.com/products/way-262611.html

$$$$

csChFnd80/07312315042D

 28 30  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
  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
  6  8  1  0  0  0  0
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 10 12  1  0  0  0  0
 11 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  9  2  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 15  1  0  0  0  0
 20 23  1  0  0  0  0
 18 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
 24 28  2  0  0  0  0
M  END
>  <Mol_ID> (864)
7970

>  <Formula> (864)
C23H27N3O2

>  <MolWeight> (864)
377.47938

>  <Cat> (864)
S9842

>  <Name> (864)
MCU-i4

>  <Synonyms> (864)
N/A

>  <Target> (864)
Calcium Channel

>  <Form> (864)
Free Base

>  <CAS> (864)
371924-24-2

>  <URL> (864)
http://www.selleckchem.com/products/mcu-i4.html

$$$$

csChFnd80/07312315042D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (865)
7994

>  <Formula> (865)
C20H12F3N3

>  <MolWeight> (865)
351.3245896

>  <Cat> (865)
S0186

>  <Name> (865)
TA-01

>  <Synonyms> (865)
N/A

>  <Target> (865)
Casein Kinase,p38 MAPK

>  <Form> (865)
Free Base

>  <CAS> (865)
1784751-18-3

>  <URL> (865)
http://www.selleckchem.com/products/ta-01.html

$$$$

csChFnd80/07312315042D

 34 38  0  0  0  0  0  0  0  0999 V2000
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8048

>  <Formula> (866)
C25H29N7O2

>  <MolWeight> (866)
459.54346

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S0726

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>  <Synonyms> (866)
N/A

>  <Target> (866)
ERK,LRRK2

>  <Form> (866)
Free Base

>  <CAS> (866)
1234479-76-5

>  <URL> (866)
http://www.selleckchem.com/products/xmd-8-85.html

$$$$

csChFnd80/07312315042D

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>  <Mol_ID> (867)
8071

>  <Formula> (867)
C28H28ClN3OS

>  <MolWeight> (867)
490.05942

>  <Cat> (867)
S6384

>  <Name> (867)
Smoothened Agonist (SAG)

>  <Synonyms> (867)
N/A

>  <Target> (867)
Hedgehog/Smoothened

>  <Form> (867)
Free Base

>  <CAS> (867)
912545-86-9

>  <URL> (867)
http://www.selleckchem.com/products/smoothened-agonist-sag.html

$$$$

csChFnd80/07312315042D

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8097

>  <Formula> (868)
C17H15BrN4O2S

>  <MolWeight> (868)
419.2956

>  <Cat> (868)
S9850

>  <Name> (868)
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>  <Synonyms> (868)
N/A

>  <Target> (868)
Casein Kinase

>  <Form> (868)
Free Base

>  <CAS> (868)
694522-87-7

>  <URL> (868)
http://www.selleckchem.com/products/e-z-go289.html

$$$$

csChFnd80/07312315042D

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8125

>  <Formula> (869)
C16H11N3O2

>  <MolWeight> (869)
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>  <Cat> (869)
E0072

>  <Name> (869)
Indirubin-3¡ä-oxime

>  <Synonyms> (869)
IDR3O, I3O

>  <Target> (869)
CDK,GSK-3,JNK,Wnt/beta-catenin

>  <Form> (869)
Free Base

>  <CAS> (869)
667463-82-3

>  <URL> (869)
http://www.selleckchem.com/products/indirubin-3-oxime.html

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    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
    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
    0.0000    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
    9.6993    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  8  9  1  0  0  0  0
 10 19  2  0  0  0  0
 11 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
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 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> (870)
8180

>  <Formula> (870)
C21H22N2O3

>  <MolWeight> (870)
350.41098

>  <Cat> (870)
S9963

>  <Name> (870)
paquinimod

>  <Synonyms> (870)
ABR 25757

>  <Target> (870)
COVID-19,SARS-CoV

>  <Form> (870)
free base

>  <CAS> (870)
248282-01-1

>  <URL> (870)
http://www.selleckchem.com/products/paquinimod.html

$$$$

csChFnd80/07312315042D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.3422    8.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    7.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    7.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044    8.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164    9.2575    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    8.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    6.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    6.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9837    5.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3665    6.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8682    7.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9872    8.5954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4838    4.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2445    5.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2462    7.7257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6224    5.3344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5004    4.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9987    2.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8798    1.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2625    2.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7642    3.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8832    4.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7445    3.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1405    0.9899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1305    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1037    0.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1773    1.9235    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  1  1  0  0  0  0
  1  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  2  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  4  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 15 24  2  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  2  0  0  0  0
M  END
>  <Mol_ID> (871)
8181

>  <Formula> (871)
C18H17N3O5S2

>  <MolWeight> (871)
419.47468

>  <Cat> (871)
S9965

>  <Name> (871)
M435-1279

>  <Target> (871)
Wnt/beta-catenin

>  <Form> (871)
free base

>  <CAS> (871)
1359431-16-5

>  <URL> (871)
http://www.selleckchem.com/products/m435-1279.html

$$$$

csChFnd80/07312315042D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 F   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
    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
    6.0622    4.2000    0.0000 C   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
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458    2.9750    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  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 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
A   20
(E)
M  END
>  <Mol_ID> (872)
8189

>  <Formula> (872)
C16H15F2NR

>  <MolWeight> (872)
259.2938064

>  <Cat> (872)
E0081

>  <Name> (872)
FIDAS-3

>  <Synonyms> (872)
N/A

>  <Target> (872)
Transferase

>  <Form> (872)
free base

>  <CAS> (872)
1266684-01-8

>  <URL> (872)
http://www.selleckchem.com/products/fidas-3.html

$$$$

csChFnd80/07312315042D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.8000    0.0000 N   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
    4.8497    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1999    0.0000 Cl  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
    3.6372    2.1000    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
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   12.1242    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 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
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 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 15  2  0  0  0  0
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 15 16  1  0  0  0  0
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 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (873)
8220

>  <Formula> (873)
C13H10Cl3N3O2

>  <MolWeight> (873)
346.5964

>  <Cat> (873)
S0150

>  <Name> (873)
ML239

>  <Target> (873)
Others

>  <Form> (873)
free base

>  <CAS> (873)
1378872-36-6

>  <URL> (873)
http://www.selleckchem.com/products/ml239.html

$$$$

csChFnd80/07312315042D

 32 35  0  0  0  0  0  0  0  0999 V2000
   12.2432    8.6672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0660    9.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9117   10.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993   11.1997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6757   12.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0451   12.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2125   13.2997    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  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
  1  9  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  3 12  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
 22 23  1  0  0  0  0
 19 22  1  0  0  0  0
 15 16  1  0  0  0  0
 11 15  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
 25 30  2  0  0  0  0
 31 32  1  0  0  0  0
 28 31  1  0  0  0  0
 24 25  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <Mol_ID> (874)
8240

>  <Formula> (874)
C24H28N6O2

>  <MolWeight> (874)
432.51812

>  <Cat> (874)
S0510

>  <Name> (874)
Myoseverin

>  <Target> (874)
Microtubule Associated

>  <Form> (874)
free base

>  <CAS> (874)
267402-71-1

>  <URL> (874)
http://www.selleckchem.com/products/myoseverin.html

$$$$

csChFnd80/07312315042D

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.6377    7.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5501    6.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  1  6  2  0  0  0  0
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  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 18  1  0  0  0  0
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 20 21  1  0  0  0  0
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 23 26  1  0  0  0  0
 15 20  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (875)
8256

>  <Formula> (875)
C16H11ClF3N3O2S

>  <MolWeight> (875)
401.7906496

>  <Cat> (875)
S0762

>  <Name> (875)
SC 236

>  <Synonyms> (875)
N/A

>  <Target> (875)
COX

>  <Form> (875)
free base

>  <CAS> (875)
170569-86-5

>  <URL> (875)
http://www.selleckchem.com/products/sc-236.html

$$$$

csChFnd80/07312315042D

 23 24  0  0  0  0  0  0  0  0999 V2000
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  1 23  1  0  0  0  0
  2 10  1  0  0  0  0
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  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
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 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (876)
8258

>  <Formula> (876)
C18H25NO3S

>  <MolWeight> (876)
335.461

>  <Cat> (876)
S0767

>  <Name> (876)
NL-1

>  <Synonyms> (876)
N/A

>  <Target> (876)
Mitochondrial Metabolism

>  <Form> (876)
free base

>  <CAS> (876)
188532-26-5

>  <URL> (876)
http://www.selleckchem.com/products/nl-1.html

$$$$

csChFnd80/07312315042D

 14 16  0  0  0  0  0  0  0  0999 V2000
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  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
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 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (877)
8259

>  <Formula> (877)
C11H8N2S

>  <MolWeight> (877)
200.25962

>  <Cat> (877)
S0770

>  <Name> (877)
Camalexin

>  <Synonyms> (877)
N/A

>  <Target> (877)
Fungal,ROS

>  <Form> (877)
free base

>  <CAS> (877)
135531-86-1

>  <URL> (877)
http://www.selleckchem.com/products/camalexin.html

$$$$

csChFnd80/07312315042D

 30 33  0  0  0  0  0  0  0  0999 V2000
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    3.6407    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  6  0  0  0
  4  8  1  0  0  0  0
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  6 11  1  0  0  0  0
  8 11  1  0  0  0  0
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 10 15  1  0  0  0  0
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 15 18  1  0  0  0  0
 15 21  2  0  0  0  0
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 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
 22 29  2  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (878)
8272

>  <Formula> (878)
C21H22O9

>  <MolWeight> (878)
418.39398

>  <Cat> (878)
S0936

>  <Name> (878)
Aloin B

>  <Synonyms> (878)
Isobarbaloin

>  <Target> (878)
Antiviral

>  <Form> (878)
free base

>  <CAS> (878)
28371-16-6

>  <URL> (878)
http://www.selleckchem.com/products/aloin-b.html

$$$$

csChFnd80/07312315042D

 21 23  0  0  0  0  0  0  0  0999 V2000
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  2 12  1  0  0  0  0
  3 14  1  0  0  0  0
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  6 16  1  0  0  0  0
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  7 11  1  0  0  0  0
  8 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
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 13 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> (879)
8285

>  <Formula> (879)
C16H16ClNO3

>  <MolWeight> (879)
305.75614

>  <Cat> (879)
S2089

>  <Name> (879)
Fenoldopam

>  <Synonyms> (879)
SKF 82526

>  <Target> (879)
Dopamine Receptor

>  <Form> (879)
free base

>  <CAS> (879)
67227-56-9

>  <URL> (879)
http://www.selleckchem.com/products/fenoldopam-corlopam.html

$$$$

csChFnd80/07312315042D

 20 20  0  0  0  0  0  0  0  0999 V2000
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 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
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M  END
>  <Mol_ID> (880)
8286

>  <Formula> (880)
C11H11F3N2O4

>  <MolWeight> (880)
292.2112496

>  <Cat> (880)
S2174

>  <Name> (880)
Hydroxyflutamide (Hydroxyniphtholide)

>  <Synonyms> (880)
Hydroxy-flutamide, SCH-16423

>  <Target> (880)
Adrenergic Receptor

>  <Form> (880)
free base

>  <CAS> (880)
52806-53-8

>  <URL> (880)
http://www.selleckchem.com/products/hydroxyflutamide-sch-16423-hydroxyniphtholide.html

$$$$

csChFnd80/07312315042D

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M  END
>  <Mol_ID> (881)
8295

>  <Formula> (881)
C17H22N4O

>  <MolWeight> (881)
298.38278

>  <Cat> (881)
S3381

>  <Name> (881)
VUT-MK142

>  <Target> (881)
Others

>  <Form> (881)
free base

>  <CAS> (881)
1313491-22-3

>  <URL> (881)
http://www.selleckchem.com/products/vut-mk142.html

$$$$

csChFnd80/07312315042D

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A   35
(E)
M  END
>  <Mol_ID> (882)
8306

>  <Formula> (882)
C28H27N3O3R

>  <MolWeight> (882)
453.53228

>  <Cat> (882)
S3552

>  <Name> (882)
SIS3

>  <Synonyms> (882)
N/A

>  <Target> (882)
TGF-beta/Smad

>  <Form> (882)
free base

>  <CAS> (882)
1009104-85-1

>  <URL> (882)
http://www.selleckchem.com/products/sis3.html

$$$$

csChFnd80/07312315042D

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M  END
>  <Mol_ID> (883)
8329

>  <Formula> (883)
C17H17NO2

>  <MolWeight> (883)
267.32238

>  <Cat> (883)
S7274

>  <Name> (883)
HLY78

>  <Target> (883)
Apoptosis related

>  <Form> (883)
free base

>  <CAS> (883)
854847-61-3

>  <URL> (883)
http://www.selleckchem.com/products/hly78.html

$$$$

csChFnd80/07312315042D

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>  <Mol_ID> (884)
8334

>  <Formula> (884)
C19H23N9O2

>  <MolWeight> (884)
409.44502

>  <Cat> (884)
E0338

>  <Name> (884)
AKI603

>  <Target> (884)
Aurora Kinase

>  <Form> (884)
free base

>  <CAS> (884)
1432515-73-5

>  <URL> (884)
http://www.selleckchem.com/products/aki603.html

$$$$

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    2.4249    3.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.9124    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
    3.6374    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    4.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    6.1125    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
    6.0623    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    3.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    4.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 29  1  0  0  0  0
  7 29  1  0  0  0  0
  8 17  2  0  0  0  0
  9 18  2  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 11 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  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
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 25  2  0  0  0  0
 23 29  1  0  0  0  0
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 26 30  1  0  0  0  0
 27 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (885)
8339

>  <Formula> (885)
C21H17ClF6N2O2

>  <MolWeight> (885)
478.8152992

>  <Cat> (885)
E0345

>  <Name> (885)
CCG-100602

>  <Synonyms> (885)
N/A

>  <Target> (885)
Rho

>  <Form> (885)
free base

>  <CAS> (885)
1207113-88-9

>  <URL> (885)
http://www.selleckchem.com/products/ccg-100602.html

$$$$

csChFnd80/07312315042D

 17 19  0  0  0  0  0  0  0  0999 V2000
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    2.4249    3.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  6  2  0  0  0  0
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  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  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
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 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (886)
8347

>  <Formula> (886)
C14H10N2O

>  <MolWeight> (886)
222.242

>  <Cat> (886)
E0381

>  <Name> (886)
(E/Z)-GSK-3¦Â inhibitor 1

>  <Synonyms> (886)
N/A

>  <Target> (886)
GSK-3

>  <Form> (886)
free base

>  <CAS> (886)
3367-88-2

>  <URL> (886)
http://www.selleckchem.com/products/e-z-gsk-3beta-inhibitor-1.html

$$$$

csChFnd80/07312315042D

 32 36  0  0  0  0  0  0  0  0999 V2000
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   11.0993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3 29  1  0  0  0  0
  4  7  1  0  0  0  0
  7 30  1  0  0  0  0
  8  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
  9 18  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  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
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 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (887)
8364

>  <Formula> (887)
C23H25N5O3S

>  <MolWeight> (887)
451.5413

>  <Cat> (887)
E0462

>  <Name> (887)
Pyrintegrin

>  <Synonyms> (887)
N/A

>  <Target> (887)
Integrin

>  <Form> (887)
free base

>  <CAS> (887)
1228445-38-2

>  <URL> (887)
http://www.selleckchem.com/products/pyrintegrin.html

$$$$

csChFnd80/07312315042D

 22 25  0  0  0  0  0  0  0  0999 V2000
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 11 13  1  0  0  0  0
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 18 20  2  0  0  0  0
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 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (888)
8370

>  <Formula> (888)
C16H10BrN3O2

>  <MolWeight> (888)
356.1735

>  <Cat> (888)
E0474

>  <Name> (888)
7BIO

>  <Synonyms> (888)
7-bromoindirubin-3-oxime

>  <Target> (888)
CDK,GSK-3

>  <Form> (888)
free base

>  <CAS> (888)
916440-85-2

>  <URL> (888)
http://www.selleckchem.com/products/7bio.html

$$$$

csChFnd80/07312315042D

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1263132-08-6

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2582757-90-0

>  <URL> (890)
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>  <CAS> (891)
330829-30-6

>  <URL> (891)
http://www.selleckchem.com/products/mrt-10.html

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1357350-60-7

>  <URL> (892)
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>  <URL> (893)
http://www.selleckchem.com/products/g5-7.html

$$$$

csChFnd80/07312315042D

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M  END
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8442

>  <Formula> (894)
C12H12N2O3S

>  <MolWeight> (894)
264.30028

>  <Cat> (894)
E0798

>  <Name> (894)
WAY-119064

>  <Target> (894)
GSK-3

>  <Form> (894)
free base

>  <CAS> (894)
1198098-03-1

>  <URL> (894)
http://www.selleckchem.com/products/way-119064.html

$$$$

csChFnd80/07312315042D

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A   42
.
M  END
>  <Mol_ID> (895)
8447

>  <Formula> (895)
C29H34N6O4RS2

>  <MolWeight> (895)
594.74806

>  <Cat> (895)
E0814

>  <Name> (895)
Masitinib mesylate

>  <Synonyms> (895)
AB-1010 mesylate

>  <Target> (895)
c-Kit,FAK,FGFR,PDGFR,Src

>  <Form> (895)
Mesylate

>  <CAS> (895)
1048007-93-7

>  <URL> (895)
https://www.selleckchem.com/products/masitinib-mesylate.html

$$$$

csChFnd80/07312315042D

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M  END
>  <Mol_ID> (896)
8460

>  <Formula> (896)
C14H13NO2

>  <MolWeight> (896)
227.25852

>  <Cat> (896)
E0935

>  <Name> (896)
MS7972

>  <Target> (896)
p53

>  <Form> (896)
free base

>  <CAS> (896)
352553-42-5

>  <URL> (896)
http://www.selleckchem.com/products/ms7972.html

$$$$

csChFnd80/07312315042D

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>  <Mol_ID> (897)
8462

>  <Formula> (897)
C23H30O4

>  <MolWeight> (897)
370.4819

>  <Cat> (897)
E0937

>  <Name> (897)
Segesterone acetate

>  <Synonyms> (897)
Nestoron, ST-1435

>  <Target> (897)
Estrogen/progestogen Receptor

>  <Form> (897)
free base

>  <CAS> (897)
7759-35-5

>  <URL> (897)
http://www.selleckchem.com/products/segesterone.html

$$$$

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M  END
>  <Mol_ID> (898)
8482

>  <Formula> (898)
C18H14N4OS

>  <MolWeight> (898)
334.39496

>  <Cat> (898)
E1061

>  <Name> (898)
TRULI

>  <Target> (898)
LATS

>  <Form> (898)
free base

>  <CAS> (898)
1424635-83-5

>  <URL> (898)
http://www.selleckchem.com/products/turi.html

$$$$

csChFnd80/07312315042D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (899)
8506

>  <Formula> (899)
C27H29NO4

>  <MolWeight> (899)
431.52346

>  <Cat> (899)
E1152

>  <Name> (899)
AGX51

>  <Target> (899)
DNA/RNA Synthesis

>  <Form> (899)
free base

>  <CAS> (899)
330834-54-3

>  <URL> (899)
http://www.selleckchem.com/products/agx51.html

$$$$

csChFnd80/07312315042D

 94 98  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (900)
8521

>  <Formula> (900)
C63H83N17O14

>  <MolWeight> (900)
1302.43862

>  <Cat> (900)
E2037

>  <Name> (900)
Kisspeptin-10 (human)

>  <Target> (900)
GPR

>  <Form> (900)
free base

>  <CAS> (900)
374675-21-5

>  <URL> (900)
http://www.selleckchem.com/products/kisspeptin-10.html

$$$$

csChFnd80/07312315042D

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    6.0621    0.0000    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
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.1001    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
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 N   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
    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
   11.0393    1.8702    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  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  1  0  0  0  0
  5 10  2  0  0  0  0
  1 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 12 16  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (901)
8545

>  <Formula> (901)
C14H17ClN2O2

>  <MolWeight> (901)
280.74998

>  <Cat> (901)
E2385

>  <Name> (901)
SAR407899 hydrochloride

>  <Target> (901)
Rho

>  <Form> (901)
hydrochloride

>  <CAS> (901)
923262-96-8

>  <URL> (901)
http://www.selleckchem.com/products/sar407899-hydrochloride.html

$$$$

csChFnd80/07312315042D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.6863    4.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    3.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6863    5.5657    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168    3.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    2.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    4.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057    6.9219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913    5.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0621    5.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168    2.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    1.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6863    1.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237    7.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5237    8.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3370    9.6734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6848    4.2868    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  2  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  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  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (902)
8555

>  <Formula> (902)
C12H14Cl2N2O2S

>  <MolWeight> (902)
321.22276

>  <Cat> (902)
E2506

>  <Name> (902)
A-3 hydrochloride

>  <Target> (902)
Casein Kinase,MLCK,PKA,PKC

>  <Form> (902)
hydrochloride

>  <CAS> (902)
78957-85-4

>  <URL> (902)
http://www.selleckchem.com/products/a-3-hydrochloride.html

$$$$

csChFnd80/07312315042D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.8496    1.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    1.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.4008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8455    2.4929    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    1.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9782    0.5313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9149    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2149    2.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5224    2.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1301    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3072    1.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2689    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0919    1.1327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.5007    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
  7 10  1  0  0  0  0
  1  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 14 18  1  0  0  0  0
 10 12  1  0  0  0  0
 22 23  1  0  0  0  0
  4 22  1  0  0  0  0
M  END
>  <Mol_ID> (903)
8563

>  <Formula> (903)
C17H15N3O2S

>  <MolWeight> (903)
325.3849

>  <Cat> (903)
E2519

>  <Name> (903)
WAY-624704

>  <Target> (903)
ROCK

>  <Form> (903)
free base

>  <CAS> (903)
692869-38-8

>  <URL> (903)
http://www.selleckchem.com/products/way-624704.html

$$$$

csChFnd80/07312315042D

 31 32  0  0  0  0  0  0  0  0999 V2000
    7.7974    5.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8434    3.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5638    5.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2369    5.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9528    7.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0816    3.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0057    3.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3947    5.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2785    4.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4200    6.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1266    8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1277    1.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4361    3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3659    1.2153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9551    5.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0103    3.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7261    5.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5236    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5341    5.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6709    7.2267    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6823    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.6501    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  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
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  2  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
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 19 23  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
 21 23  1  0  0  0  0
 24 27  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
M  END
>  <Mol_ID> (904)
8586

>  <Formula> (904)
C23H14Na2O6

>  <MolWeight> (904)
432.3332

>  <Cat> (904)
E2660

>  <Name> (904)
Pamoic acid disodium

>  <Target> (904)
ERK,GPR

>  <Form> (904)
disodium salt

>  <CAS> (904)
6640-22-8

>  <URL> (904)
http://www.selleckchem.com/products/pamoic-acid-disodium.html

$$$$

csChFnd80/07312315042D

 23 25  0  0  0  0  0  0  0  0999 V2000
    9.6994    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  5  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0621    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
    6.0621    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    4.8999    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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    3.6372    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9118    4.2000    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  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  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 11  1  0  0  0  0
 11 18  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
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (905)
8592

>  <Formula> (905)
C16H13N3O4

>  <MolWeight> (905)
311.29212

>  <Cat> (905)
E2684

>  <Name> (905)
Icilin

>  <Target> (905)
TRP Channel

>  <Form> (905)
free base

>  <CAS> (905)
36945-98-9

>  <URL> (905)
http://www.selleckchem.com/products/icilin.html

$$$$

csChFnd80/07312315042D

 21 17  0  0  0  0  0  0  0  0999 V2000
    7.5380    5.3064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9733    5.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1821    4.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5450    2.5015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9733    2.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1821    3.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3939    5.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3939    6.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6118    4.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6118    7.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8194    5.3029    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
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  9 10  2  0  0  0  0
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 13 15  1  0  0  0  0
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M  END
>  <Mol_ID> (906)
8595

>  <Formula> (906)
C12H20Cl4N4O

>  <MolWeight> (906)
378.1254

>  <Cat> (906)
E2690

>  <Name> (906)
3,3'-Diaminobenzidine tetrahydrochloride

>  <Synonyms> (906)
DAB

>  <Target> (906)
Dyes

>  <Form> (906)
Tetrahydrochloride Monohydride

>  <CAS> (906)
868272-85-9

>  <URL> (906)
http://www.selleckchem.com/products/3-3--diaminobenzidine-tetrahydrochloride.html

$$$$

csChFnd80/07312315042D

 16 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (907)
8602

>  <Formula> (907)
C14H14N2

>  <MolWeight> (907)
210.27436

>  <Cat> (907)
E2703

>  <Name> (907)
3-Amino-9-ethylcarbazole

>  <Synonyms> (907)
AEC

>  <Target> (907)
Others

>  <Form> (907)
free base

>  <CAS> (907)
132-32-1

>  <URL> (907)
http://www.selleckchem.com/products/3-amino-9-ethylcarbazole.html

$$$$

csChFnd80/07312315042D

 22 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  8  1  0  0  0  0
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  1 18  2  0  0  0  0
  6 19  1  0  0  0  0
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 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <Mol_ID> (908)
8607

>  <Formula> (908)
C16H12O6

>  <MolWeight> (908)
300.26288

>  <Cat> (908)
E2826

>  <Name> (908)
Hematein

>  <Target> (908)
Akt,Casein Kinase

>  <Form> (908)
free base

>  <CAS> (908)
475-25-2

>  <URL> (908)
http://www.selleckchem.com/products/hematein.html

$$$$

csChFnd80/07312315042D

 85 84  0  0  0  0  0  0  0  0999 V2000
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   49.7115    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.8616    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (909)
8628

>  <Formula> (909)
C53H100N20O12

>  <MolWeight> (909)
1209.4879

>  <Cat> (909)
P1154

>  <Name> (909)
PKI 14-22 amide,myristoylated

>  <Target> (909)
PKA

>  <Form> (909)
free base

>  <CAS> (909)
201422-03-9

>  <URL> (909)
http://www.selleckchem.com/products/pki-14-22-amide-myristoylated.html

$$$$

csChFnd80/07312315042D

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M  END
>  <Mol_ID> (910)
8639

>  <Formula> (910)
C25H42N6O11S2

>  <MolWeight> (910)
666.76458

>  <Cat> (910)
P1216

>  <Name> (910)
Box5

>  <Target> (910)
Wnt/beta-catenin

>  <Form> (910)
free base

>  <CAS> (910)
881188-48-3

>  <URL> (910)
http://www.selleckchem.com/products/box5.html

$$$$

csChFnd80/07312315042D

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M  END
>  <Mol_ID> (911)
8643

>  <Formula> (911)
C60H123N15O21

>  <MolWeight> (911)
1390.70652

>  <Cat> (911)
S6289

>  <Name> (911)
Gentamicin

>  <Target> (911)
Antiviral

>  <Form> (911)
free base

>  <CAS> (911)
1403-66-3

>  <URL> (911)
http://www.selleckchem.com/products/gentamicin.html

$$$$

csChFnd80/07312315042D

 28 25  0  0  0  0  0  0  0  0999 V2000
    3.1678    2.2579    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.2122    1.1289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9445    3.3868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9892    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0337    5.6447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8864    3.4892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1231    3.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0784    2.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0337    3.3868    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0388    4.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9892    2.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.8289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1568    2.6869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0989    4.1891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6742    4.1891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9834    2.9548    0.0000 R   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  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 23  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5 12  2  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
A   28
.
M  END
>  <Mol_ID> (912)
8656

>  <Formula> (912)
C5H15N2O4PR

>  <MolWeight> (912)
198.157361

>  <Cat> (912)
E2688

>  <Name> (912)
Glufosinate-ammonium

>  <Synonyms> (912)
Glufosinate ammonium

>  <Target> (912)
Others

>  <Form> (912)
ammonium salt

>  <CAS> (912)
77182-82-2

>  <URL> (912)
http://www.selleckchem.com/products/glufosinate-ammonium.html

$$$$

csChFnd80/07312315042D

 39 34  0  0  0  0  0  0  0  0999 V2000
    2.5133    2.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1140    1.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1246    3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3119    4.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9274    2.4930    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.5775    4.9485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9788    5.3826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8242    2.4930    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   15.5202    3.0594    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  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
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
 14 16  1  0  0  0  0
 21 22  1  0  0  0  0
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 22 25  1  0  0  0  0
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 27 29  1  0  0  0  0
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 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
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A   38
.
A   39
.
M  END
>  <Mol_ID> (913)
8658

>  <Formula> (913)
C12H12Mg3O18P2R2

>  <MolWeight> (913)
579.075402

>  <Cat> (913)
E2692

>  <Name> (913)
L-Ascorbic acid 2-phosphate sesquimagnesium salt

>  <Synonyms> (913)
2-Phospho-L-ascorbic acid magnesium

>  <Target> (913)
phosphatase,RUNX

>  <Form> (913)
sesquimagnesium salt

>  <CAS> (913)
113170-55-1

>  <URL> (913)
http://www.selleckchem.com/products/l-ascorbic-acid-2-phosphate-sesquimagnesium-salt.html

$$$$

csChFnd80/07312315042D

 10 10  0  0  0  0  0  0  0  0999 V2000
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    3.4281    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    3.0290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
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  5  7  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (914)
8660

>  <Formula> (914)
C5H9N3O2

>  <MolWeight> (914)
143.14386

>  <Cat> (914)
E2830

>  <Name> (914)
Cyclocreatine

>  <Target> (914)
Others

>  <Form> (914)
free base

>  <CAS> (914)
35404-50-3

>  <URL> (914)
http://www.selleckchem.com/products/cyclocreatine.html

$$$$

csChFnd80/07312315042D

 29 33  0  0  0  0  0  0  0  0999 V2000
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  3 21  2  0  0  0  0
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M  END
>  <Mol_ID> (915)
8673

>  <Formula> (915)
C19H14F2N6O

>  <MolWeight> (915)
380.3508664

>  <Cat> (915)
S7048

>  <Name> (915)
Talazoparib (BMN 673)

>  <Synonyms> (915)
LT-673

>  <Target> (915)
PARP

>  <Form> (915)
free base

>  <CAS> (915)
1207456-01-6

>  <URL> (915)
http://www.selleckchem.com/products/bmn-673.html

$$$$

csChFnd80/07312315042D

 33 35  0  0  0  0  0  0  0  0999 V2000
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    6.3211   10.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3142    5.0523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8879    3.7101    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
  2  7  1  6  0  0  0
  6  8  2  0  0  0  0
  5  9  2  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
 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
 12 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
 12 20  1  6  0  0  0
 13 21  1  1  0  0  0
 19 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
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 22 30  1  6  0  0  0
 19 31  1  6  0  0  0
  8 32  1  0  0  0  0
 10 33  1  0  0  0  0
M  END
>  <Mol_ID> (916)
8682

>  <Formula> (916)
C27H44O2

>  <MolWeight> (916)
400.63706

>  <Cat> (916)
S1469

>  <Name> (916)
Calcifediol

>  <Synonyms> (916)
Calcidiol, Didrogyl, Hidroferol, 25-hydroxyvitamin D3, 25-Hydroxycholecalciferol

>  <Target> (916)
Vitamin

>  <Form> (916)
free base

>  <CAS> (916)
19356-17-3

>  <URL> (916)
http://www.selleckchem.com/products/Calcifediol.html

$$$$

csChFnd80/07312315042D

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    5.0035    2.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4315    2.5578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197    4.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    8.8704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6552   10.3310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4697    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5237    5.6884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3911    4.8655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6475    4.8675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2163    3.5442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8245    3.5430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2584    5.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3066    6.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    4.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0392    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320    8.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8447    4.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
 10  2  1  6  0  0  0
 13  3  1  1  0  0  0
  4 18  2  0  0  0  0
  5 19  1  0  0  0  0
  5 35  1  0  0  0  0
  6 26  1  0  0  0  0
  6 36  1  0  0  0  0
  7 33  1  0  0  0  0
  7 37  1  0  0  0  0
  8 18  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  6  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  6  0  0  0
 12 13  1  0  0  0  0
 12 18  1  1  0  0  0
 14 17  2  0  0  0  0
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 15 20  2  0  0  0  0
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 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 17 22  1  0  0  0  0
 19 25  2  0  0  0  0
 20 27  1  0  0  0  0
 21 28  2  0  0  0  0
 22 26  2  0  0  0  0
 23 29  1  0  0  0  0
 24 30  2  0  0  0  0
 25 26  1  0  0  0  0
 27 33  2  0  0  0  0
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 29 34  2  0  0  0  0
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M  END
>  <Mol_ID> (917)
8687

>  <Formula> (917)
C29H31NO7

>  <MolWeight> (917)
505.55894

>  <Cat> (917)
S7428

>  <Name> (917)
Rocaglamide

>  <Synonyms> (917)
Roc-A

>  <Target> (917)
eIF,HSP (HSP90),NF-¦ÊB

>  <Form> (917)
free base

>  <CAS> (917)
84573-16-0

>  <URL> (917)
http://www.selleckchem.com/products/rocaglamide.html

$$$$

csChFnd80/07312315042D

 40 45  0  0  0  0  0  0  0  0999 V2000
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    1.2124    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  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
    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  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
    4.8497    3.5000    0.0000 C   0  0  1  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
    2.4249    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 36 28  1  0  0  0  0
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M  END
>  <Mol_ID> (918)
8689

>  <Formula> (918)
C28H38O6

>  <MolWeight> (918)
470.59772

>  <Cat> (918)
S8587

>  <Name> (918)
Withaferin A

>  <Synonyms> (918)
WA, WFA

>  <Target> (918)
NF-¦ÊB

>  <Form> (918)
free base

>  <CAS> (918)
5119-48-2

>  <URL> (918)
http://www.selleckchem.com/products/withaferin-a.html

$$$$

csChFnd80/07312315042D

 64 71  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (919)
8690

>  <Formula> (919)
C45H72O16

>  <MolWeight> (919)
869.04358

>  <Cat> (919)
S9014

>  <Name> (919)
Astragaloside¢ñ

>  <Synonyms> (919)
N/A

>  <Target> (919)
Others

>  <Form> (919)
free base

>  <CAS> (919)
84680-75-1

>  <URL> (919)
http://www.selleckchem.com/products/astragaloside-i.html

$$$$

csChFnd80/07312315042D

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M  END
>  <Mol_ID> (920)
8691

>  <Formula> (920)
C58H94O26

>  <MolWeight> (920)
1207.35136

>  <Cat> (920)
S9213

>  <Name> (920)
Jujuboside A

>  <Synonyms> (920)
N/A

>  <Target> (920)
Immunology & Inflammation related

>  <Form> (920)
free base

>  <CAS> (920)
55466-04-1

>  <URL> (920)
http://www.selleckchem.com/products/jujuboside-a.html

$$$$

csChFnd80/07312315042D

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M  END
>  <Mol_ID> (921)
8694

>  <Formula> (921)
C15H10O8

>  <MolWeight> (921)
318.2351

>  <Cat> (921)
E0675

>  <Name> (921)
Quercetagetin

>  <Synonyms> (921)
6-Hydroxyquercetin

>  <Target> (921)
Pim

>  <Form> (921)
free base

>  <CAS> (921)
90-18-6

>  <URL> (921)
http://www.selleckchem.com/products/quercetagetin.html

$$$$

csChFnd80/07312315042D

 31 32  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    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
   10.9118    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3993    0.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9739    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  5  6  2  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 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
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 20 21  2  0  0  0  0
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 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
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (922)
8697

>  <Formula> (922)
C25H28O6

>  <MolWeight> (922)
424.48622

>  <Cat> (922)
E2644

>  <Name> (922)
Tetramethylcurcumin

>  <Synonyms> (922)
FLLL31

>  <Target> (922)
STAT

>  <Form> (922)
free base

>  <CAS> (922)
52328-97-9

>  <URL> (922)
http://www.selleckchem.com/products/tetramethylcurcumin.html

$$$$

csChFnd80/07312315042D

 35 40  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
 19 21  1  6  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
 19 25  1  1  0  0  0
  2 26  1  1  0  0  0
  5 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 23 30  1  1  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 16 33  1  6  0  0  0
 17 34  1  6  0  0  0
 20 35  1  6  0  0  0
M  END
>  <Mol_ID> (923)
8699

>  <Formula> (923)
C27H43NO2

>  <MolWeight> (923)
413.63582

>  <Cat> (923)
S3309

>  <Name> (923)
Solasodine

>  <Synonyms> (923)
Purapuridine, Solancarpidine, Solasodin, Salasodine, Salasdine

>  <Target> (923)
Akt,MicroRNA,MMP,PI3K

>  <Form> (923)
free base

>  <CAS> (923)
126-17-0

>  <URL> (923)
http://www.selleckchem.com/products/solasodine.html

$$$$

csChFnd80/07312315042D

 44 50  0  0  0  0  0  0  0  0999 V2000
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   21.8115    3.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22  2  1  6  0  0  0
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M  END
>  <Mol_ID> (924)
8701

>  <Formula> (924)
C33H33N9O2

>  <MolWeight> (924)
587.67422

>  <Cat> (924)
S7101

>  <Name> (924)
SCH772984

>  <Synonyms> (924)
N/A

>  <Target> (924)
ERK

>  <Form> (924)
free base

>  <CAS> (924)
942183-80-4

>  <URL> (924)
http://www.selleckchem.com/products/sch772984.html

$$$$

csChFnd80/07312315042D

 36 38  0  0  0  0  0  0  0  0999 V2000
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 21 31  1  0  0  0  0
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 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
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 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
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 33 35  2  0  0  0  0
 34 36  2  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (925)
8702

>  <Formula> (925)
C22H27ClFN7O4S

>  <MolWeight> (925)
540.0106832

>  <Cat> (925)
S7108

>  <Name> (925)
Encorafenib (LGX818)

>  <Synonyms> (925)
N/A

>  <Target> (925)
Raf

>  <Form> (925)
free base

>  <CAS> (925)
1269440-17-6

>  <URL> (925)
http://www.selleckchem.com/products/lgx818.html

$$$$

csChFnd80/07312315042D

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 23 24  1  0  0  0  0
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M  END
>  <Mol_ID> (926)
8703

>  <Formula> (926)
C17H19F3N6O

>  <MolWeight> (926)
380.3675696

>  <Cat> (926)
S8162

>  <Name> (926)
Upadacitinib (ABT-494)

>  <Synonyms> (926)
N/A

>  <Target> (926)
JAK

>  <Form> (926)
free base

>  <CAS> (926)
1310726-60-3

>  <URL> (926)
http://www.selleckchem.com/products/upadacitinib.html

$$$$

csChFnd80/07312315042D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 25  5  1  1  0  0  0
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 28  7  1  1  0  0  0
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M  END
>  <Mol_ID> (927)
8707

>  <Formula> (927)
C22H28ClN5O2

>  <MolWeight> (927)
429.94302

>  <Cat> (927)
S8719

>  <Name> (927)
AZD4573

>  <Synonyms> (927)
N/A

>  <Target> (927)
CDK

>  <Form> (927)
free base

>  <CAS> (927)
2057509-72-3

>  <URL> (927)
http://www.selleckchem.com/products/azd4573.html

$$$$

csChFnd80/07312315042D

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M  ISO  1  32   2
M  ISO  1  33   2
M  ISO  1  34   2
M  END
>  <Mol_ID> (928)
8711

>  <Formula> (928)
C20H19D3N8O3

>  <MolWeight> (928)
425.458965334

>  <Cat> (928)
S8879

>  <Name> (928)
Deucravacitinib (BMS-986165)

>  <Synonyms> (928)
N/A

>  <Target> (928)
IFN,Interleukins,JAK

>  <Form> (928)
free base

>  <CAS> (928)
1609392-27-9

>  <URL> (928)
http://www.selleckchem.com/products/bms-986165.html

$$$$

csChFnd80/07312315042D

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M  END
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8717

>  <Formula> (929)
C20H18FN5O

>  <MolWeight> (929)
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>  <Cat> (929)
S7710

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R-268712

>  <Target> (929)
TGF-beta/Smad

>  <Form> (929)
Free base

>  <CAS> (929)
879487-87-3

>  <URL> (929)
http://www.selleckchem.com/products/r-268712.html

$$$$

csChFnd80/07312315042D

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M  END
>  <Mol_ID> (930)
8726

>  <Formula> (930)
C23H24ClN5O

>  <MolWeight> (930)
421.92256

>  <Cat> (930)
S7981

>  <Name> (930)
CCT251545

>  <Synonyms> (930)
N/A

>  <Target> (930)
CDK,Wnt/beta-catenin

>  <Form> (930)
Free base

>  <CAS> (930)
1661839-45-7

>  <URL> (930)
http://www.selleckchem.com/products/cct251545.html

$$$$

csChFnd80/07312315042D

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>  <Mol_ID> (931)
8774

>  <Formula> (931)
C21H18ClFN4O4

>  <MolWeight> (931)
444.8434232

>  <Cat> (931)
S0437

>  <Name> (931)
SAR-20347

>  <Synonyms> (931)
N/A

>  <Target> (931)
IFN,Interleukins,JAK

>  <Form> (931)
Free base

>  <CAS> (931)
1450881-55-6

>  <URL> (931)
http://www.selleckchem.com/products/sar-20347.html

$$$$

csChFnd80/07312315042D

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>  <Mol_ID> (932)
8780

>  <Formula> (932)
C28H36N4O6S2

>  <MolWeight> (932)
588.73864

>  <Cat> (932)
S0733

>  <Name> (932)
Tegatrabetan (BC-2059)

>  <Synonyms> (932)
N/A

>  <Target> (932)
Wnt/beta-catenin

>  <Form> (932)
Free base

>  <CAS> (932)
1227637-23-1

>  <URL> (932)
http://www.selleckchem.com/products/tegatrabetan.html

$$$$

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 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
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 31 35  1  0  0  0  0
 31 36  2  0  0  0  0
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 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
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 35 40  1  0  0  0  0
 38 41  1  0  0  0  0
 39 41  1  0  0  0  0
M  END
>  <Mol_ID> (933)
8790

>  <Formula> (933)
C29H31ClFN5O5

>  <MolWeight> (933)
584.0383432

>  <Cat> (933)
S0872

>  <Name> (933)
ASTX-029

>  <Synonyms> (933)
N/A

>  <Target> (933)
ERK

>  <Form> (933)
Free base

>  <CAS> (933)
2095719-92-7

>  <URL> (933)
http://www.selleckchem.com/products/astx-029.html

$$$$

csChFnd80/07312315042D

 23 25  0  0  0  0  0  0  0  0999 V2000
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 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 14 16  1  0  0  0  0
 17 19  1  0  0  0  0
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M  END
>  <Mol_ID> (934)
8811

>  <Formula> (934)
C17H14FN3O2

>  <MolWeight> (934)
311.3103632

>  <Cat> (934)
S3376

>  <Name> (934)
RBPJ Inhibitor-1 (RIN1)

>  <Synonyms> (934)
N/A

>  <Target> (934)
Notch

>  <Form> (934)
Free base

>  <CAS> (934)
2682114-39-0

>  <URL> (934)
http://www.selleckchem.com/products/rin1.html

$$$$

csChFnd80/07312315042D

 36 41  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 10 12  1  0  0  0  0
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 16 10  1  0  0  0  0
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 27 22  1  0  0  0  0
 20 28  1  0  0  0  0
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 31 20  2  0  0  0  0
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M  END
>  <Mol_ID> (935)
8842

>  <Formula> (935)
C28H28FN5OS

>  <MolWeight> (935)
501.6182232

>  <Cat> (935)
S6668

>  <Name> (935)
NVS-ZP7-4

>  <Synonyms> (935)
N/A

>  <Target> (935)
Notch,Others

>  <Form> (935)
Free base

>  <CAS> (935)
2349367-89-9

>  <URL> (935)
http://www.selleckchem.com/products/nvs-zp7-4.html

$$$$

csChFnd80/07312315042D

 23 26  0  0  0  0  0  0  0  0999 V2000
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 11 12  2  0  0  0  0
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 12  6  1  0  0  0  0
 13  7  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  8  2  0  0  0  0
 14  9  2  0  0  0  0
  1 18  2  0  0  0  0
 15 19  1  0  0  0  0
 20 21  1  0  0  0  0
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M  END
>  <Mol_ID> (936)
8853

>  <Formula> (936)
C18H16FN3O

>  <MolWeight> (936)
309.3375432

>  <Cat> (936)
S6789

>  <Name> (936)
JAK Inhibitor I (Pyridone 6)

>  <Synonyms> (936)
CMP 6, Compound 6

>  <Target> (936)
JAK

>  <Form> (936)
Free base

>  <CAS> (936)
457081-03-7

>  <URL> (936)
http://www.selleckchem.com/products/jak-inhibitor-i.html

$$$$

csChFnd80/07312315042D

 46 45  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (937)
8861

>  <Formula> (937)
C26H42N6O12S2

>  <MolWeight> (937)
694.77468

>  <Cat> (937)
S6961

>  <Name> (937)
Foxy-5

>  <Synonyms> (937)
N/A

>  <Target> (937)
Wnt/beta-catenin

>  <Form> (937)
Free base

>  <CAS> (937)
881188-51-8

>  <URL> (937)
http://www.selleckchem.com/products/foxy5.html

$$$$

csChFnd80/07312315042D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (938)
8869

>  <Formula> (938)
C21H18ClFN6O2

>  <MolWeight> (938)
440.8580232

>  <Cat> (938)
S7554

>  <Name> (938)
Ravoxertinib (GDC-0994)

>  <Synonyms> (938)
N/A

>  <Target> (938)
ERK

>  <Form> (938)
Free base

>  <CAS> (938)
1453848-26-4

>  <URL> (938)
http://www.selleckchem.com/products/gdc-0994.html

$$$$

csChFnd80/07312315042D

 36 40  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (939)
8876

>  <Formula> (939)
C24H24F2N8O2

>  <MolWeight> (939)
494.4965664

>  <Cat> (939)
S8708

>  <Name> (939)
AZD0364 (ATG-017)

>  <Synonyms> (939)
N/A

>  <Target> (939)
ERK

>  <Form> (939)
Free base

>  <CAS> (939)
2097416-76-5

>  <URL> (939)
http://www.selleckchem.com/products/azd0364.html

$$$$

csChFnd80/07312315042D

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M  END
>  <Mol_ID> (940)
8899

>  <Formula> (940)
C25H28F3N7O2

>  <MolWeight> (940)
515.5307296

>  <Cat> (940)
S8896

>  <Name> (940)
BAY-885

>  <Synonyms> (940)
N/A

>  <Target> (940)
ERK

>  <Form> (940)
Free base

>  <CAS> (940)
2307249-33-6

>  <URL> (940)
http://www.selleckchem.com/products/bay-885.html

$$$$

csChFnd80/07312315042D

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M  END
>  <Mol_ID> (941)
8914

>  <Formula> (941)
C33H35N6O7P

>  <MolWeight> (941)
658.640761

>  <Cat> (941)
S8968

>  <Name> (941)
PRI-724

>  <Synonyms> (941)
C-82 prodrug, ICG-001 analog

>  <Target> (941)
Epigenetic Reader Domain,Wnt/beta-catenin

>  <Form> (941)
Free base

>  <CAS> (941)
1422253-38-0

>  <URL> (941)
http://www.selleckchem.com/products/pri-724.html

$$$$

csChFnd80/07312315042D

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M  END
>  <Mol_ID> (942)
8923

>  <Formula> (942)
C20H23N3O

>  <MolWeight> (942)
321.41612

>  <Cat> (942)
S9638

>  <Name> (942)
BRD0705

>  <Synonyms> (942)
N/A

>  <Target> (942)
GSK-3

>  <Form> (942)
Free base

>  <CAS> (942)
2056261-41-5

>  <URL> (942)
http://www.selleckchem.com/products/brd0705.html

$$$$

csChFnd80/07312315042D

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M  END
>  <Mol_ID> (943)
9016

>  <Formula> (943)
C28H23N3O2S

>  <MolWeight> (943)
465.56612

>  <Cat> (943)
E2394

>  <Name> (943)
TGF¦ÂRI-IN-3

>  <Target> (943)
TGF-beta/Smad

>  <Form> (943)
Free base

>  <CAS> (943)
2763602-67-9

>  <URL> (943)
http://www.selleckchem.com/products/tgfbetari-in-3.html

$$$$

csChFnd80/07312315042D

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2111834-61-6

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csChFnd80/07312315042D

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349438-74-0

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 25 27  0  0  0  0  0  0  0  0999 V2000
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1962178-27-3

>  <URL> (946)
http://www.selleckchem.com/products/pf-04802367.html

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M  END
>  <Mol_ID> (947)
9049

>  <Formula> (947)
C164H286N66O40

>  <MolWeight> (947)
3822.44384

>  <Cat> (947)
P1106

>  <Name> (947)
D-JNKI-1

>  <Synonyms> (947)
AM-111, XG-102, Brimapitide

>  <Target> (947)
JAK

>  <Form> (947)
Free base

>  <CAS> (947)
1445179-97-4

>  <URL> (947)
http://www.selleckchem.com/products/d-jnki-1.html

$$$$

csChFnd80/07312315042D

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M  END
>  <Mol_ID> (948)
9064

>  <Formula> (948)
C108H206N52O24

>  <MolWeight> (948)
2617.12524

>  <Cat> (948)
S8187

>  <Name> (948)
ReACp53

>  <Synonyms> (948)
N/A

>  <Target> (948)
p53

>  <Form> (948)
Free base

>  <URL> (948)
http://www.selleckchem.com/products/reacp53.html

$$$$

csChFnd80/07312315042D

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STAT

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686772-17-8

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    2.1001    8.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    8.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4001    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1001    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1001    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5001    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5001    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2001    4.8498    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 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  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
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  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
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  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
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <Mol_ID> (952)
9128

>  <Formula> (952)
C20H16N4

>  <MolWeight> (952)
312.36784

>  <Cat> (952)
E2807

>  <Name> (952)
WAY-641966

>  <Target> (952)
TGF-¦Â,p38-¦Á

>  <Form> (952)
Free base

>  <CAS> (952)
259870-32-1

>  <URL> (952)
https://www.selleckchem.com/products/way-641966.html

$$$$
