
csChFnd80/03292411102D

 56 61  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1)
1

>  <Formula> (1)
C42H45ClN6O5S2

>  <MolWeight> (1)
813.4269

>  <Cat> (1)
S1002

>  <Name> (1)
ABT-737

>  <Synonyms> (1)
N/A

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

>  <Form> (1)
free base

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

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

$$$$
RAPAMYCIN.cdx
csChFnd80/03292411102D

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M  END
>  <Mol_ID> (2)
27

>  <Formula> (2)
C51H79NO13

>  <MolWeight> (2)
914.17186

>  <Cat> (2)
S1039

>  <Name> (2)
Rapamycin (AY-22989)

>  <Synonyms> (2)
Rapamune, Sirolimus, NSC-2260804,AY-22989

>  <Target> (2)
Antineoplastic and Immunosuppressive Antibiotics,Autophagy,mTOR

>  <Form> (2)
free base

>  <CAS> (2)
53123-88-9

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

$$$$

csChFnd80/03292411102D

 38 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3)
30

>  <Formula> (3)
C26H33FN4O7

>  <MolWeight> (3)
532.5612232

>  <Cat> (3)
S1042

>  <Name> (3)
Sunitinib (SU11248) malate

>  <Synonyms> (3)
N/A

>  <Target> (3)
Apoptosis related,c-Kit,IRE1,Mitophagy,PDGFR,VEGFR

>  <Form> (3)
Malate

>  <CAS> (3)
341031-54-7

>  <URL> (3)
http://selleckchem.com/products/Sunitinib-Malate-(Sutent).html

$$$$
vorinostat.cdx
csChFnd80/03292411102D

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M  END
>  <Mol_ID> (4)
31

>  <Formula> (4)
C14H20N2O3

>  <MolWeight> (4)
264.3202

>  <Cat> (4)
S1047

>  <Name> (4)
Vorinostat (SAHA)

>  <Synonyms> (4)
SAHA,MK0683, Suberoylanilide hydroxamic acid, Zolinza

>  <Target> (4)
Autophagy,HDAC,HPV

>  <Form> (4)
free base

>  <CAS> (4)
149647-78-9

>  <URL> (4)
http://selleckchem.com/products/Vorinostat-saha.html

$$$$
untitled.cdx
csChFnd80/03292411102D

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M  END
>  <Mol_ID> (5)
34

>  <Formula> (5)
C19H20N4O2S2

>  <MolWeight> (5)
400.5177

>  <Cat> (5)
S1052

>  <Name> (5)
Elesclomol (STA-4783)

>  <Synonyms> (5)
N/A

>  <Target> (5)
Apoptosis related,HSP (HSP90)

>  <Form> (5)
free base

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

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

$$$$
1.cdx
csChFnd80/03292411102D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (6)
37

>  <Formula> (6)
C21H23N3O4S

>  <MolWeight> (6)
413.49002

>  <Cat> (6)
S1057

>  <Name> (6)
Obatoclax Mesylate (GX15-070)

>  <Synonyms> (6)
N/A

>  <Target> (6)
Autophagy,Bcl-2

>  <Form> (6)
Mesylate

>  <CAS> (6)
803712-79-0

>  <URL> (6)
http://selleckchem.com/products/Obatoclax-Mesylate.html

$$$$
AZD2281.cdx
csChFnd80/03292411102D

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M  END
>  <Mol_ID> (7)
38

>  <Formula> (7)
C24H23FN4O3

>  <MolWeight> (7)
434.4628232

>  <Cat> (7)
S1060

>  <Name> (7)
Olaparib (AZD2281)

>  <Synonyms> (7)
Ku-0059436

>  <Target> (7)
Autophagy,Mitophagy,PARP

>  <Form> (7)
free base

>  <CAS> (7)
763113-22-0

>  <URL> (7)
http://selleckchem.com/products/AZD2281(Olaparib).html

$$$$
nutlin-3.cdx
csChFnd80/03292411102D

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M  END
>  <Mol_ID> (8)
39

>  <Formula> (8)
C30H30Cl2N4O4

>  <MolWeight> (8)
581.4896

>  <Cat> (8)
S1061

>  <Name> (8)
Nutlin-3

>  <Synonyms> (8)
N/A

>  <Target> (8)
E3 Ligase ,MDM2/MDMX

>  <Form> (8)
free base

>  <CAS> (8)
890090-75-2

>  <URL> (8)
http://selleckchem.com/products/Nutlin-3.html

$$$$
SB203580.cdx
csChFnd80/03292411102D

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M  END
>  <Mol_ID> (9)
46

>  <Formula> (9)
C21H16FN3OS

>  <MolWeight> (9)
377.4346432

>  <Cat> (9)
S1076

>  <Name> (9)
Adezmapimod (SB203580)

>  <Synonyms> (9)
RWJ 64809, PB 203580

>  <Target> (9)
Mitophagy,p38 MAPK

>  <Form> (9)
Free Base

>  <CAS> (9)
152121-47-6

>  <URL> (9)
http://selleckchem.com/products/SB-203580.html

$$$$
untitled.cdx
csChFnd80/03292411102D

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M  END
>  <Mol_ID> (10)
56

>  <Formula> (10)
C21H17NO3S2

>  <MolWeight> (10)
395.49458

>  <Cat> (10)
S1092

>  <Name> (10)
KU-55933 (ATM Kinase Inhibitor)

>  <Synonyms> (10)
N/A

>  <Target> (10)
ATM/ATR,Autophagy,ULK

>  <Form> (10)
free base

>  <CAS> (10)
587871-26-9

>  <URL> (10)
http://selleckchem.com/products/KU-55933.html

$$$$
U0126-EtOH.cdx
csChFnd80/03292411102D

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M  END
>  <Mol_ID> (11)
68

>  <Formula> (11)
C20H22N6OS2

>  <MolWeight> (11)
426.55828

>  <Cat> (11)
S1102

>  <Name> (11)
U0126-EtOH

>  <Synonyms> (11)
N/A

>  <Target> (11)
Antiviral,Autophagy,MEK,Mitophagy

>  <Form> (11)
Ethanolate

>  <CAS> (11)
1173097-76-1

>  <URL> (11)
http://selleckchem.com/products/U0126.html

$$$$
TW 37.cdx
csChFnd80/03292411102D

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M  END
>  <Mol_ID> (12)
75

>  <Formula> (12)
C33H35NO6S

>  <MolWeight> (12)
573.6991

>  <Cat> (12)
S1121

>  <Name> (12)
TW-37

>  <Synonyms> (12)
N/A

>  <Target> (12)
Bcl-2

>  <Form> (12)
free base

>  <CAS> (12)
877877-35-5

>  <URL> (12)
http://selleckchem.com/products/TW-37.html

$$$$
XL-184 free base.cdx
csChFnd80/03292411102D

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>  <Mol_ID> (13)
80

>  <Formula> (13)
C28H24FN3O5

>  <MolWeight> (13)
501.5056632

>  <Cat> (13)
S1119

>  <Name> (13)
Cabozantinib (BMS-907351)

>  <Synonyms> (13)
XL184,BMS-907351

>  <Target> (13)
Apoptosis related,Axl,c-Met,VEGFR

>  <Form> (13)
Free Base

>  <CAS> (13)
849217-68-1

>  <URL> (13)
http://selleckchem.com/products/XL184.html

$$$$
untitled.cdx
csChFnd80/03292411102D

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>  <Mol_ID> (14)
83

>  <Formula> (14)
C31H43N3O8

>  <MolWeight> (14)
585.68842

>  <Cat> (14)
S1141

>  <Name> (14)
Tanespimycin (17-AAG)

>  <Synonyms> (14)
CP127374, NSC-330507, KOS 953

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

>  <Form> (14)
free base

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

>  <URL> (14)
http://selleckchem.com/products/17-AAG(Geldanamycin).html

$$$$
Docetaxel.cdx
csChFnd80/03292411102D

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>  <Mol_ID> (15)
90

>  <Formula> (15)
C43H53NO14

>  <MolWeight> (15)
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>  <Cat> (15)
S1148

>  <Name> (15)
Docetaxel (RP56976)

>  <Synonyms> (15)
NSC 628503,RP56976

>  <Target> (15)
Microtubule Associated

>  <Form> (15)
Free Base

>  <CAS> (15)
114977-28-5

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

$$$$
Paclitaxel.cdx
csChFnd80/03292411102D

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>  <Mol_ID> (16)
91

>  <Formula> (16)
C47H51NO14

>  <MolWeight> (16)
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>  <Cat> (16)
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>  <Name> (16)
Paclitaxel (NSC 125973)

>  <Synonyms> (16)
PTX, Taxol, Onxal, Abraxane,NSC 125973

>  <Target> (16)
ADC Cytotoxin,Antineoplastic and Immunosuppressive Antibiotics,Autophagy,Microtubule Associated

>  <Form> (16)
free base

>  <CAS> (16)
33069-62-4

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

$$$$
untitled.cdx
csChFnd80/03292411102D

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M  END
>  <Mol_ID> (17)
101

>  <Formula> (17)
C21H20N4

>  <MolWeight> (17)
328.4103

>  <Cat> (17)
S1172

>  <Name> (17)
Serdemetan (JNJ-26854165)

>  <Synonyms> (17)
N/A

>  <Target> (17)
E3 Ligase ,p53

>  <Form> (17)
free base

>  <CAS> (17)
881202-45-5

>  <URL> (17)
http://selleckchem.com/products/JNJ-26854165.html

$$$$
Ritonavir.cdx
csChFnd80/03292411102D

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M  END
>  <Mol_ID> (18)
111

>  <Formula> (18)
C37H48N6O5S2

>  <MolWeight> (18)
720.94422

>  <Cat> (18)
S1185

>  <Name> (18)
Ritonavir (ABT-538)

>  <Synonyms> (18)
ABT-538,A 84538, RTV, Norvir, Norvir Softgel

>  <Target> (18)
Apoptosis related,COVID-19,HIV Protease,P450 (e.g. CYP17)

>  <Form> (18)
free base

>  <CAS> (18)
155213-67-5

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

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/03292411102D

 41 44  0  0  0  0  0  0  0  0999 V2000
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    4.8497    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (19)
124

>  <Formula> (19)
C27H30ClNO11

>  <MolWeight> (19)
579.9802

>  <Cat> (19)
S1208

>  <Name> (19)
Doxorubicin (Adriamycin) HCl

>  <Synonyms> (19)
NSC 123127, DOX, Doxorubicin hydrochloride, Hydroxydaunorubicin HCl,Adriamycin HCl

>  <Target> (19)
ADC Cytotoxin,AMPK,Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,HIV,Mitophagy,Topoisomerase

>  <Form> (19)
Hydrochloride

>  <CAS> (19)
25316-40-9

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

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/03292411102D

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 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  2  0  0  0  0
 24 29  1  6  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (20)
126

>  <Formula> (20)
C20H22N8O5

>  <MolWeight> (20)
454.43928

>  <Cat> (20)
S1210

>  <Name> (20)
Methotrexate (CL-14377)

>  <Synonyms> (20)
NCI-C04671, Amethopterin, CL14377, WR19039, abitrexate

>  <Target> (20)
ADC Cytotoxin,DHFR

>  <Form> (20)
free base

>  <CAS> (20)
59-05-2

>  <URL> (20)
http://selleckchem.com/products/Abitrexate.html

$$$$
Etoposide.cdx
csChFnd80/03292411102D

 47 53  0  0  0  0  0  0  0  0999 V2000
    6.0538    7.6879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    6.2878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6911    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350    5.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0579    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350    8.1205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8994    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2912    9.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9079    9.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   12.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   12.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662   13.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9079    4.9004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 O   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
    3.6331    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  1  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
    7.4103    3.1328    0.0000 H   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
    4.8455    0.0000    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2708    0.7428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  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  9  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  2  1  0  0  0  0
 14 17  2  0  0  0  0
  1 18  1  1  0  0  0
  6 19  1  6  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
  2 30  1  6  0  0  0
  3 31  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 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 32 38  1  6  0  0  0
 37 39  1  6  0  0  0
 36 40  1  1  0  0  0
 34 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 35  1  0  0  0  0
 34 45  1  6  0  0  0
 35 46  1  1  0  0  0
 43 47  1  6  0  0  0
M  END
>  <Mol_ID> (21)
133

>  <Formula> (21)
C29H32O13

>  <MolWeight> (21)
588.55658

>  <Cat> (21)
S1225

>  <Name> (21)
Etoposide?(VP-16)

>  <Synonyms> (21)
VP-16213,Vepesid,VP-16

>  <Target> (21)
Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,Mitophagy,Topoisomerase

>  <Form> (21)
free base

>  <CAS> (21)
33419-42-0

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

$$$$
2-Methoxyestradiol.cdx
csChFnd80/03292411102D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8410    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5101    5.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
 10 21  1  6  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 17 24  1  1  0  0  0
 11 25  1  6  0  0  0
M  END
>  <Mol_ID> (22)
138

>  <Formula> (22)
C19H26O3

>  <MolWeight> (22)
302.40794

>  <Cat> (22)
S1233

>  <Name> (22)
2-Methoxyestradiol (2-MeOE2)

>  <Synonyms> (22)
NSC 659853, 2-ME2

>  <Target> (22)
Apoptosis related,Autophagy,HIF,Microtubule Associated

>  <Form> (22)
free base

>  <CAS> (22)
362-07-2

>  <URL> (22)
http://selleckchem.com/products/2-Methoxyestradiol(2ME2).html

$$$$
leflunomide.cdx
csChFnd80/03292411102D

 19 20  0  0  0  0  0  0  0  0999 V2000
    5.8404    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4240    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.8549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1062    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (23)
143

>  <Formula> (23)
C12H9F3N2O2

>  <MolWeight> (23)
270.2072696

>  <Cat> (23)
S1247

>  <Name> (23)
Leflunomide (HWA486)

>  <Synonyms> (23)
HWA486, RS-34821, SU101, Arava

>  <Target> (23)
AhR,Dehydrogenase

>  <Form> (23)
free base

>  <CAS> (23)
75706-12-6

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

$$$$
Celastrol.cdx
csChFnd80/03292411102D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  1  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  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
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3928    9.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7928    9.6034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (24)
167

>  <Formula> (24)
C29H38O4

>  <MolWeight> (24)
450.60962

>  <Cat> (24)
S1290

>  <Name> (24)
Celastrol (NSC 70931)

>  <Synonyms> (24)
Tripterine

>  <Target> (24)
Apoptosis related,Autophagy,Mitophagy,Proteasome

>  <Form> (24)
free base

>  <CAS> (24)
34157-83-0

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

$$$$
Nicotinamide.cdx
csChFnd80/03292411102D

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M  END
>  <Mol_ID> (25)
186

>  <Formula> (25)
C6H6N2O

>  <MolWeight> (25)
122.12464

>  <Cat> (25)
S1899

>  <Name> (25)
Nicotinamide (NSC 13128)

>  <Synonyms> (25)
Niacinamide, Vitamin PP, Nicotinic acid amide, Vitamin B3, NSC 27452,NSC 13128

>  <Target> (25)
Sirtuin

>  <Form> (25)
free base

>  <CAS> (25)
98-92-0

>  <URL> (25)
http://selleckchem.com/products/Nicotinamide(Niacinamide).html

$$$$
Dexamethasone.cdx
csChFnd80/03292411102D

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M  END
>  <Mol_ID> (26)
213

>  <Formula> (26)
C22H29FO5

>  <MolWeight> (26)
392.4610632

>  <Cat> (26)
S1322

>  <Name> (26)
Dexamethasone (MK-125)

>  <Synonyms> (26)
NSC 34521, Hexadecadrol, Prednisolone F,MK-125

>  <Target> (26)
Autophagy,Complement System,COVID-19,Glucocorticoid Receptor,IL Receptor,Mitophagy

>  <Form> (26)
free base

>  <CAS> (26)
50-02-2

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

$$$$
Doxazosin mesylate.cdx
csChFnd80/03292411102D

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M  END
>  <Mol_ID> (27)
214

>  <Formula> (27)
C24H29N5O8S

>  <MolWeight> (27)
547.58076

>  <Cat> (27)
S1324

>  <Name> (27)
Doxazosin Mesylate

>  <Synonyms> (27)
N/A

>  <Target> (27)
Adrenergic Receptor

>  <Form> (27)
Mesylate

>  <CAS> (27)
77883-43-3

>  <URL> (27)
http://selleckchem.com/products/Doxazosin-mesylate.html

$$$$
Lansoprazole.cdx
csChFnd80/03292411102D

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M  END
>  <Mol_ID> (28)
225

>  <Formula> (28)
C16H14F3N3O2S

>  <MolWeight> (28)
369.3614696

>  <Cat> (28)
S1354

>  <Name> (28)
Lansoprazole

>  <Synonyms> (28)
A-65006, AG-1749

>  <Target> (28)
ATPase,Proton Pump

>  <Form> (28)
free base

>  <CAS> (28)
103577-45-3

>  <URL> (28)
http://selleckchem.com/products/Lansoprazole.html

$$$$
Omeprazole.cdx
csChFnd80/03292411102D

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   10.4860    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6787    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2811    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6763    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  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 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
 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
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (29)
244

>  <Formula> (29)
C17H19N3O3S

>  <MolWeight> (29)
345.41606

>  <Cat> (29)
S1389

>  <Name> (29)
Omeprazole

>  <Synonyms> (29)
N/A

>  <Target> (29)
ATPase,Autophagy,Proton Pump

>  <Form> (29)
free base

>  <CAS> (29)
73590-58-6

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

$$$$
resveratrol.cdx
csChFnd80/03292411102D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.3476    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    4.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    4.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    2.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863    3.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7339    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0963    1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4486    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4385    2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0762    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7239    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0627    4.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8096    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (30)
248

>  <Formula> (30)
C14H12O3

>  <MolWeight> (30)
228.24328

>  <Cat> (30)
S1396

>  <Name> (30)
Resveratrol (SRT501)

>  <Synonyms> (30)
trans-Resveratrol,SRT501

>  <Target> (30)
AMPK,Apoptosis related,Autophagy,COX,ERK,I¦ÊB/IKK,JNK,Lipoxygenase,Mitophagy,Sirtuin,Src,STAT

>  <Form> (30)
free base

>  <CAS> (30)
501-36-0

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

$$$$
Trilostane.cdx
csChFnd80/03292411102D

 28 32  0  0  0  0  0  0  0  0999 V2000
    2.4138    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138    1.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    0.9899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8387    1.6899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8387    3.0899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6262    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0511    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2635    1.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2635    3.0899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0511    3.7899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4760    3.7899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4760    5.1900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2635    5.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0511    5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8074    3.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6303    4.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8074    5.6226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2056    3.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    0.9924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6363    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    0.2899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    4.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2635    4.4851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6218    6.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2386    6.9494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6218    2.4025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0511    2.3899    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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  3  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  1  0  0  0
  3 22  1  0  0  0  0
  4 22  1  6  0  0  0
  5 23  1  1  0  0  0
  9 24  1  1  0  0  0
 12 25  1  1  0  0  0
 17 26  1  1  0  0  0
 11 27  1  6  0  0  0
 10 28  1  6  0  0  0
M  END
>  <Mol_ID> (31)
254

>  <Formula> (31)
C20H27NO3

>  <MolWeight> (31)
329.43328

>  <Cat> (31)
S1404

>  <Name> (31)
Trilostane

>  <Synonyms> (31)
WIN 24540

>  <Target> (31)
Dehydrogenase

>  <Form> (31)
free base

>  <CAS> (31)
13647-35-3

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

$$$$
5-Aminolevulinic acid hydrochloride.cdx
csChFnd80/03292411102D

 10  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9360    1.8512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  2  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (32)
260

>  <Formula> (32)
C5H10ClNO3

>  <MolWeight> (32)
167.5908

>  <Cat> (32)
S2553

>  <Name> (32)
5-Aminolevulinic acid HCl

>  <Synonyms> (32)
5-ALA hydrochloride

>  <Target> (32)
Others

>  <Form> (32)
Hydrochloride

>  <CAS> (32)
5451-09-2

>  <URL> (32)
http://selleckchem.com/products/5-Aminolevulinic-acid-hydrochloride.html

$$$$
Voriconazole.cdx
csChFnd80/03292411102D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.8000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    4.8413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    4.8413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9879    4.8413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    6.1936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    7.2578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    7.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    8.7735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685    9.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281    8.5367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
  5 13  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 18  2  0  0  0  0
 18 11  1  0  0  0  0
 18 19  1  0  0  0  0
  8 20  1  6  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
M  END
>  <Mol_ID> (33)
271

>  <Formula> (33)
C16H14F3N5O

>  <MolWeight> (33)
349.3104696

>  <Cat> (33)
S1442

>  <Name> (33)
Voriconazole (UK-109496)

>  <Synonyms> (33)
Vfend,UK-109496

>  <Target> (33)
Fungal,P450 (e.g. CYP17)

>  <Form> (33)
free base

>  <CAS> (33)
137234-62-9

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

$$$$
FCE28073.cdx
csChFnd80/03292411102D

 27 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    5.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2902    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    5.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    5.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    6.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    7.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    7.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    6.6951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    7.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5661    6.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    7.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    5.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    8.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2096    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2096    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8096    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6096    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2096    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 18 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (34)
290

>  <Formula> (34)
C18H23FN2O5S

>  <MolWeight> (34)
398.4490232

>  <Cat> (34)
S1472

>  <Name> (34)
Safinamide Mesylate

>  <Synonyms> (34)
PNU-151774E,FCE28073

>  <Target> (34)
MAO

>  <Form> (34)
Mesylate

>  <CAS> (34)
202825-46-5

>  <URL> (34)
http://selleckchem.com/products/Safinamide-mesilate.html

$$$$
CELLCEPT (mycophenolate mofetil).cdx
csChFnd80/03292411102D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2535    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4617    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6699    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6699    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8824    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0948    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0948    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8824    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12  5  1  0  0  0  0
  7 13  2  0  0  0  0
  3 14  1  0  0  0  0
  6 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (35)
307

>  <Formula> (35)
C23H31NO7

>  <MolWeight> (35)
433.49474

>  <Cat> (35)
S1501

>  <Name> (35)
Mycophenolate mofetil (RS-61443)

>  <Synonyms> (35)
Mycophenolic acid morpholinoethyl ester, CellCept, RS 61443, TM-MMF

>  <Target> (35)
Apoptosis related,Dehydrogenase

>  <Form> (35)
free base

>  <CAS> (35)
128794-94-5

>  <URL> (35)
http://selleckchem.com/products/Mycophenolate-mofetil-(CellCept).html

$$$$
Febuxostat.cdx
csChFnd80/03292411102D

 22 23  0  0  0  0  0  0  0  0999 V2000
    4.8413    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1927    0.0000 C   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
    2.4275    4.8854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7534    3.6209    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    4.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9902    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6208    5.5826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5576    7.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    4.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8977    5.6441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6451    3.2409    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  3  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
 11 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
>  <Mol_ID> (36)
329

>  <Formula> (36)
C16H16N2O3S

>  <MolWeight> (36)
316.37484

>  <Cat> (36)
S1547

>  <Name> (36)
Febuxostat

>  <Synonyms> (36)
TMX 67, TEI-6720

>  <Target> (36)
ROS

>  <Form> (36)
free base

>  <CAS> (36)
144060-53-7

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

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/03292411102D

 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> (37)
364

>  <Formula> (37)
C29H35NO2

>  <MolWeight> (37)
429.5937

>  <Cat> (37)
S2606

>  <Name> (37)
Mifepristone (RU486)

>  <Synonyms> (37)
RU486, C-1073, RU 38486, RU-486, Mifegyne

>  <Target> (37)
Apoptosis related,Autophagy,Bcl-2,Estrogen/progestogen Receptor,Glucocorticoid Receptor

>  <Form> (37)
free base

>  <CAS> (37)
84371-65-3

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

$$$$
Prilocaine.cdx
csChFnd80/03292411102D

 16 16  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
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8582    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 N   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
    6.0706    4.2073    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (38)
368

>  <Formula> (38)
C13H20N2O

>  <MolWeight> (38)
220.3107

>  <Cat> (38)
S1619

>  <Name> (38)
Prilocaine

>  <Synonyms> (38)
NSC 40027

>  <Target> (38)
Sodium Channel

>  <Form> (38)
free base

>  <CAS> (38)
721-50-6

>  <URL> (38)
http://selleckchem.com/products/Prilocaine.html

$$$$
ACETADOTE (acetylcysteine).cdx
csChFnd80/03292411102D

 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> (39)
370

>  <Formula> (39)
C5H9NO3S

>  <MolWeight> (39)
163.19486

>  <Cat> (39)
S1623

>  <Name> (39)
Acetylcysteine (N-acetylcysteine)

>  <Synonyms> (39)
N-acetylcysteine

>  <Target> (39)
Antiviral,Apoptosis related,Ferroptosis,NF-¦ÊB,ROS,TNF-alpha

>  <Form> (39)
free base

>  <CAS> (39)
616-91-1

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

$$$$
ALLOPURINOL (allopurinol).cdx
csChFnd80/03292411102D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  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  5  2  0  0  0  0
  6 10  2  0  0  0  0
M  END
>  <Mol_ID> (40)
376

>  <Formula> (40)
C5H4N4O

>  <MolWeight> (40)
136.11146

>  <Cat> (40)
S1630

>  <Name> (40)
Allopurinol

>  <Synonyms> (40)
N/A

>  <Target> (40)
ROS

>  <Form> (40)
Free Base

>  <CAS> (40)
315-30-0

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

$$$$
ALOPRIM (allopurinol sodium).cdx
csChFnd80/03292411102D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834    3.2220    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  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  2  0  0  0  0
  9  4  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (41)
377

>  <Formula> (41)
C5H4N4NaO+

>  <MolWeight> (41)
159.10123

>  <Cat> (41)
S1631

>  <Name> (41)
Allopurinol Sodium

>  <Synonyms> (41)
N/A

>  <Target> (41)
ROS

>  <Form> (41)
Sodium Salt

>  <CAS> (41)
17795-21-0

>  <URL> (41)
http://selleckchem.com/products/Allopurinol-Sodium(Aloprim).html

$$$$
ACHES-N-PAIN (ibuprofen).cdx
csChFnd80/03292411102D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (42)
379

>  <Formula> (42)
C13H18O2

>  <MolWeight> (42)
206.28082

>  <Cat> (42)
S1638

>  <Name> (42)
Ibuprofen (NSC 256857)

>  <Synonyms> (42)
Dolgesic,NSC 256857

>  <Target> (42)
COX

>  <Form> (42)
free base

>  <CAS> (42)
15687-27-1

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

$$$$
ALBENZA (albendazole).cdx
csChFnd80/03292411102D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8329    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.0000    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
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5049    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9000    2.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5976    3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    3.8165    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  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 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
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (43)
380

>  <Formula> (43)
C12H15N3O2S

>  <MolWeight> (43)
265.3314

>  <Cat> (43)
S1640

>  <Name> (43)
Albendazole (SKF-62979)

>  <Synonyms> (43)
SKF-62979

>  <Target> (43)
ADC Cytotoxin,Microtubule Associated

>  <Form> (43)
free base

>  <CAS> (43)
54965-21-8

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

$$$$
AT101.cdx
csChFnd80/03292411102D

 42 44  0  0  0  0  0  0  0  0999 V2000
    8.1705    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8705    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8705    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7705    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   12.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   13.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   13.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243   12.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847   10.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
  9 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  1  0  0  0
 17 18  2  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 15 24  1  0  0  0  0
 19 24  2  0  0  0  0
  6 16  1  0  0  0  0
 25 26  2  0  0  0  0
 13 25  1  0  0  0  0
 27 28  2  0  0  0  0
 23 27  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 20 29  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 10 32  1  0  0  0  0
 17 35  1  0  0  0  0
  7 36  1  0  0  0  0
 22 37  1  0  0  0  0
 12 38  1  0  0  0  0
 21 39  1  0  0  0  0
 11 40  1  0  0  0  0
  5 41  1  0  0  0  0
 15 42  1  0  0  0  0
M  CFW  18 BOND_GSTEREO 5
M  END
>  <Mol_ID> (44)
388

>  <Formula> (44)
C32H34O10

>  <MolWeight> (44)
578.60636

>  <Cat> (44)
S2812

>  <Name> (44)
(R)-(-)-Gossypol acetic acid

>  <Synonyms> (44)
AT-101 acetic acid, (-)-Gossypol acetic acid, (R)-Gossypol acetic acid

>  <Target> (44)
Apoptosis related,Autophagy,Bcl-2

>  <Form> (44)
free base

>  <CAS> (44)
866541-93-7

>  <URL> (44)
https://www.selleckchem.com/products/at101-acetic-acid.html

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/03292411102D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    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
    3.6415    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (45)
405

>  <Formula> (45)
C10H20N2S4

>  <MolWeight> (45)
296.5392

>  <Cat> (45)
S1680

>  <Name> (45)
Disulfiram (NSC 190940)

>  <Synonyms> (45)
NSC 190940, Tetraethylthiuram disulfide, TETD

>  <Target> (45)
Apoptosis related,COVID-19,Dehydrogenase,Pyroptosis

>  <Form> (45)
free base

>  <CAS> (45)
97-77-8

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

$$$$
APRISO (mesalamine).cdx
csChFnd80/03292411102D

 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> (46)
406

>  <Formula> (46)
C7H7NO3

>  <MolWeight> (46)
153.13538

>  <Cat> (46)
S1681

>  <Name> (46)
Mesalamine (5-ASA)

>  <Synonyms> (46)
5-Aminosalicylic acid, 5-ASA, Mesalazine, Apriso, Asacol, Pentasa, Canasa

>  <Target> (46)
Immunology & Inflammation related,I¦ÊB/IKK

>  <Form> (46)
free base

>  <CAS> (46)
89-57-6

>  <URL> (46)
http://selleckchem.com/products/Mesalamine(Lialda).html

$$$$
CARBAMAZEPINE (carbamazepine).cdx
csChFnd80/03292411102D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.9370    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    5.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    5.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    4.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    4.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  4  1  0  0  0  0
  2 17  2  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (47)
414

>  <Formula> (47)
C15H12N2O

>  <MolWeight> (47)
236.26858

>  <Cat> (47)
S1693

>  <Name> (47)
Carbamazepine

>  <Synonyms> (47)
NSC 169864

>  <Target> (47)
Autophagy,Sodium Channel

>  <Form> (47)
free base

>  <CAS> (47)
298-46-4

>  <URL> (47)
http://selleckchem.com/products/Carbamazepine(Carbatrol).html

$$$$
EXJADE (deferasirox).cdx
csChFnd80/03292411102D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.4813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788    4.1130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165    2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0906    1.9982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786    2.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769    4.1863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    8.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    8.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813   10.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5262    2.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    3.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    0.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8886    1.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2409    0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2308    1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8685    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5162    3.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1551    4.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
  8 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
 15 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 15  1  0  0  0  0
 21 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (48)
422

>  <Formula> (48)
C21H15N3O4

>  <MolWeight> (48)
373.3615

>  <Cat> (48)
S1712

>  <Name> (48)
Deferasirox (ICL-670)

>  <Synonyms> (48)
CGP-72670, ICL-670

>  <Target> (48)
Ferroptosis,P450 (e.g. CYP17)

>  <Form> (48)
free base

>  <CAS> (48)
201530-41-8

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

$$$$
GLYBURIDE (glyburide).cdx
csChFnd80/03292411102D

 33 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 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 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 S   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
    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
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    8.3903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  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
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 10 18  2  0  0  0  0
 10 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 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 24  1  0  0  0  0
 29 31  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (49)
426

>  <Formula> (49)
C23H28ClN3O5S

>  <MolWeight> (49)
494.00352

>  <Cat> (49)
S1716

>  <Name> (49)
Glyburide (Glibenclamide)

>  <Synonyms> (49)
Glibenclamide

>  <Target> (49)
Potassium Channel

>  <Form> (49)
free base

>  <CAS> (49)
10238-21-8

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

$$$$
MINTEZOL (thiabendazole).cdx
csChFnd80/03292411102D

 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> (50)
439

>  <Formula> (50)
C10H7N3S

>  <MolWeight> (50)
201.24768

>  <Cat> (50)
S1739

>  <Name> (50)
Thiabendazole

>  <Synonyms> (50)
N/A

>  <Target> (50)
P450 (e.g. CYP17)

>  <Form> (50)
free base

>  <CAS> (50)
148-79-8

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

$$$$
Pitavastatin calcium.cdx
csChFnd80/03292411102D

 63 68  0  0  0  0  0  0  0  0999 V2000
   12.5069    5.8382    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.1925   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    9.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    9.4078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363    8.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151    7.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150    8.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   13.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   14.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   15.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   16.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   15.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   14.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   17.8076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   12.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150   12.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2938   11.1190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3939   10.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725   10.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724   11.9483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0935   13.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934   14.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5146   15.6518    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3721   14.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511   11.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   -2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   -2.0719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   -2.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151   -3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150   -2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    2.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    2.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    4.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    4.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    4.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    2.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    6.3279    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363    1.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150    0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2938   -0.3608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3939   -1.4332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724    0.4686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0935    1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934    2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5146    4.1721    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3721    2.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511    0.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 12  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  2  3  0  0  0
 24 23  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 27 32  1  6  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 43  1  0  0  0  0
 42 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 46  1  0  0  0  0
 49 52  1  0  0  0  0
 41 53  1  0  0  0  0
 53 54  2  3  0  0  0
 55 54  1  0  0  0  0
 55 56  1  6  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
 58 63  1  6  0  0  0
M  CFW  24 B_NG_STER 3
M  CFW  58 B_NG_STER 3
M  END
>  <Mol_ID> (51)
444

>  <Formula> (51)
C50H46CaF2N2O8

>  <MolWeight> (51)
880.9836464

>  <Cat> (51)
S1759

>  <Name> (51)
Pitavastatin (NK-104) calcium

>  <Synonyms> (51)
NK-104, P-872441, itavastatin, nisvastatin

>  <Target> (51)
Apoptosis related,Autophagy,COVID-19,HMG-CoA Reductase,Mitophagy

>  <Form> (51)
Calcium salt

>  <CAS> (51)
147526-32-7

>  <URL> (51)
http://selleckchem.com/products/Pitavastatin-calcium(Livalo).html

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/03292411102D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (52)
451

>  <Formula> (52)
C5H5N5S

>  <MolWeight> (52)
167.1917

>  <Cat> (52)
S1774

>  <Name> (52)
Thioguanine (NSC 752)

>  <Synonyms> (52)
NSC 752,6-Thioguanine, 2-Amino-6-purinethiol

>  <Target> (52)
DNA Methyltransferase

>  <Form> (52)
free base

>  <CAS> (52)
154-42-7

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

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/03292411102D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
  9 20  1  1  0  0  0
 10 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 25 29  2  0  0  0  0
 27 30  1  1  0  0  0
 23 31  1  1  0  0  0
  5 32  1  1  0  0  0
M  END
>  <Mol_ID> (53)
459

>  <Formula> (53)
C25H38O5

>  <MolWeight> (53)
418.56622

>  <Cat> (53)
S1792

>  <Name> (53)
Simvastatin (MK 733)

>  <Synonyms> (53)
MK-0733, MK 733

>  <Target> (53)
Apoptosis related,Autophagy,Ferroptosis,HMG-CoA Reductase,Mitophagy

>  <Form> (53)
free base

>  <CAS> (53)
79902-63-9

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

$$$$
FENOFIBRATE (MICRONIZED) (fenofibrate).cdx
csChFnd80/03292411102D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1909    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5909    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (54)
461

>  <Formula> (54)
C20H21ClO4

>  <MolWeight> (54)
360.83134

>  <Cat> (54)
S1794

>  <Name> (54)
Fenofibrate (NSC-281319)

>  <Synonyms> (54)
NSC-281319

>  <Target> (54)
Autophagy,P450 (e.g. CYP17),PPAR

>  <Form> (54)
free base

>  <CAS> (54)
49562-28-9

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

$$$$
LANIAZID (isoniazid).cdx
csChFnd80/03292411102D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (55)
478

>  <Formula> (55)
C6H7N3O

>  <MolWeight> (55)
137.13928

>  <Cat> (55)
S1937

>  <Name> (55)
Isoniazid

>  <Synonyms> (55)
N/A

>  <Target> (55)
Fatty Acid Synthase

>  <Form> (55)
free base

>  <CAS> (55)
54-85-3

>  <URL> (55)
http://selleckchem.com/products/Isoniazid(Tubizid).html

$$$$
MENADIONE (menadione).cdx
csChFnd80/03292411102D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (56)
481

>  <Formula> (56)
C11H8O2

>  <MolWeight> (56)
172.18002

>  <Cat> (56)
S1949

>  <Name> (56)
Menadione (NSC 4170)

>  <Synonyms> (56)
Vitamin K3,NSC 4170

>  <Target> (56)
CDK,DNA/RNA Synthesis,phosphatase

>  <Form> (56)
free base

>  <CAS> (56)
58-27-5

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

$$$$
Metformin hydrochloride.cdx
csChFnd80/03292411102D

 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
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  3  4  1  0  0  0  0
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  2  8  2  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (57)
482

>  <Formula> (57)
C4H12ClN5

>  <MolWeight> (57)
165.62458

>  <Cat> (57)
S1950

>  <Name> (57)
Metformin HCl

>  <Synonyms> (57)
1,1-Dimethylbiguanide HCl

>  <Target> (57)
Autophagy,Carbohydrate Metabolism,JNK,Mitophagy,p38 MAPK

>  <Form> (57)
Hydrochloride

>  <CAS> (57)
1115-70-4

>  <URL> (57)
http://selleckchem.com/products/Metformin-hydrochloride(Glucophage).html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/03292411102D

 41 42  0  0  0  0  0  0  0  0999 V2000
    6.0368    8.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1031    9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4453    8.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307    7.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4353    7.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737    6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7241    6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    8.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 38  1  0  0  0  0
 33 41  1  0  0  0  0
 32 33  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (58)
488

>  <Formula> (58)
C32H37NO8

>  <MolWeight> (58)
563.63808

>  <Cat> (58)
S1972

>  <Name> (58)
Tamoxifen (ICI 46474) Citrate

>  <Synonyms> (58)
Istubal,ICI 46474 Citrate

>  <Target> (58)
Apoptosis related,Autophagy,Estrogen/progestogen Receptor,HSP (HSP90)

>  <Form> (58)
Citrate

>  <CAS> (58)
54965-24-1

>  <URL> (58)
http://selleckchem.com/products/Tamoxifen-Citrate(Nolvadex).html

$$$$
PF 3716556.cdx
csChFnd80/03292411102D

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.4038    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2536    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2536    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (59)
489

>  <Formula> (59)
C22H26N4O3

>  <MolWeight> (59)
394.46684

>  <Cat> (59)
S2222

>  <Name> (59)
PF-3716556

>  <Synonyms> (59)
N/A

>  <Target> (59)
ATPase,Proton Pump

>  <Form> (59)
Free Base

>  <CAS> (59)
928774-43-0

>  <URL> (59)
http://selleckchem.com/products/PF-3716556.html

$$$$
Silymarin.cdx
csChFnd80/03292411102D

 35 39  0  0  0  0  0  0  0  0999 V2000
    2.0976    1.2082    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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 26 35  1  0  0  0  0
M  END
>  <Mol_ID> (60)
500

>  <Formula> (60)
C25H22O10

>  <MolWeight> (60)
482.43618

>  <Cat> (60)
S2358

>  <Name> (60)
Silymarin

>  <Synonyms> (60)
Silybin B

>  <Target> (60)
Antioxidant

>  <Form> (60)
free base

>  <CAS> (60)
65666-07-1

>  <URL> (60)
http://selleckchem.com/products/Silymarin(Silybin-B).html

$$$$
Tangeretin.cdx
csChFnd80/03292411102D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.5605    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7730    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1978    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0434    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4640    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  7 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
  1 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 21  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (61)
503

>  <Formula> (61)
C20H20O7

>  <MolWeight> (61)
372.3686

>  <Cat> (61)
S2363

>  <Name> (61)
Tangeretin

>  <Synonyms> (61)
Tangeritin

>  <Target> (61)
Antioxidant

>  <Form> (61)
free base

>  <CAS> (61)
481-53-8

>  <URL> (61)
http://selleckchem.com/products/Tangeretin(Tangeritin).html

$$$$
Troxerutin.cdx
csChFnd80/03292411102D

 52 56  0  0  0  0  0  0  0  0999 V2000
    4.8371    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    4.9000    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
   12.1117    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5366    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538   10.4976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413   11.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289   10.4976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    9.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    8.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  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
 13  9  1  0  0  0  0
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 14 15  2  0  0  0  0
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 22 23  1  0  0  0  0
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 25 20  1  0  0  0  0
 26 13  1  6  0  0  0
 26 27  1  0  0  0  0
 28 10  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
  6 33  1  0  0  0  0
  2 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
 32 38  1  6  0  0  0
 38 39  1  0  0  0  0
 40 39  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 40  1  0  0  0  0
 30 46  1  6  0  0  0
 44 47  1  1  0  0  0
 42 48  1  1  0  0  0
 43 49  1  6  0  0  0
 41 50  1  1  0  0  0
 31 51  1  1  0  0  0
 29 52  1  1  0  0  0
M  END
>  <Mol_ID> (62)
506

>  <Formula> (62)
C33H42O19

>  <MolWeight> (62)
742.67518

>  <Cat> (62)
S2369

>  <Name> (62)
Troxerutin

>  <Synonyms> (62)
N/A

>  <Target> (62)
NLR,ROS

>  <Form> (62)
free base

>  <CAS> (62)
7085-55-4

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

$$$$

csChFnd80/03292411102D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 22 25  1  1  0  0  0
 18 26  1  1  0  0  0
  9 27  1  1  0  0  0
  5 28  1  1  0  0  0
  2 29  1  1  0  0  0
  4 30  1  6  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 21 33  1  6  0  0  0
 17 34  1  1  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
>  <Mol_ID> (63)
507

>  <Formula> (63)
C30H48O3

>  <MolWeight> (63)
456.70032

>  <Cat> (63)
S2370

>  <Name> (63)
Ursolic Acid

>  <Synonyms> (63)
NSC 167406, NSC-4060, Prunol, Urson, Malol

>  <Target> (63)
Others

>  <Form> (63)
free base

>  <CAS> (63)
77-52-1

>  <URL> (63)
http://selleckchem.com/products/Ursolic-acid(Malol).html

$$$$
Vanillylacetone.cdx
csChFnd80/03292411102D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (64)
508

>  <Formula> (64)
C11H14O3

>  <MolWeight> (64)
194.22706

>  <Cat> (64)
S2371

>  <Name> (64)
Vanillylacetone

>  <Synonyms> (64)
NSC 15335

>  <Target> (64)
NF-¦ÊB

>  <Form> (64)
free base

>  <CAS> (64)
122-48-5

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

$$$$
Ammonium Glycyrrhizinate.cdx
csChFnd80/03292411102D

 64 69  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.4000    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    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1201    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9077    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9699    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9699    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7575    7.7000    0.0000 C   0  0  1  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
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    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    7.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4825    4.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    5.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7373   10.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9398   10.9011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1634   10.2208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3644   10.9011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3644   12.3009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1634   12.9812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9398   12.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1690   14.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5697   10.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5697   13.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1690    8.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9636   15.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3800   15.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7274   11.6011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1416    0.2188    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  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  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  6  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
  4 30  1  6  0  0  0
  5 31  1  6  0  0  0
  1 32  1  1  0  0  0
  1 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 13 36  2  0  0  0  0
  9 37  1  1  0  0  0
 12 38  1  1  0  0  0
 17 39  1  1  0  0  0
 24 40  1  1  0  0  0
 26 41  1  1  0  0  0
 28 42  1  1  0  0  0
 11 43  1  6  0  0  0
 18 44  1  6  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 27 47  1  6  0  0  0
 41 48  1  0  0  0  0
 41 49  2  0  0  0  0
 29 50  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 51  1  0  0  0  0
 55 57  1  6  0  0  0
 53 58  1  6  0  0  0
 54 59  1  1  0  0  0
 52 60  1  1  0  0  0
 57 61  2  0  0  0  0
 57 62  1  0  0  0  0
 51 63  1  1  0  0  0
M  END
>  <Mol_ID> (65)
513

>  <Formula> (65)
C42H65NO16

>  <MolWeight> (65)
839.9626

>  <Cat> (65)
S2376

>  <Name> (65)
Ammonium Glycyrrhizinate

>  <Synonyms> (65)
AMGZ, Glycyram, Glycyrrhizin ammonium salt, Glycyrrhizic acid ammonium salt

>  <Target> (65)
Dehydrogenase,High-mobility Group

>  <Form> (65)
Glycyrrhizic acid salt

>  <CAS> (65)
1407-03-0

>  <URL> (65)
http://selleckchem.com/products/Ammonium-Glycyrrhizinate(AMGZ).html

$$$$
Polydatin.cdx
csChFnd80/03292411102D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    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
    6.0496    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    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    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  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
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 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 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
  6 24  1  1  0  0  0
  2 25  1  1  0  0  0
  1 26  1  6  0  0  0
  3 27  1  6  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (66)
526

>  <Formula> (66)
C20H22O8

>  <MolWeight> (66)
390.38388

>  <Cat> (66)
S2390

>  <Name> (66)
Polydatin

>  <Synonyms> (66)
Piceid

>  <Target> (66)
Phospholipase (e.g. PLA)

>  <Form> (66)
free base

>  <CAS> (66)
65914-17-2

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

$$$$
Pioglitazone hydrochloride.cdx
csChFnd80/03292411102D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.5500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.6619    3.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0313    2.8666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313    4.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7945    5.1194    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1188    4.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6251    2.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783    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
  1  7  1  0  0  0  0
  7  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
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (67)
532

>  <Formula> (67)
C19H21ClN2O3S

>  <MolWeight> (67)
392.89964

>  <Cat> (67)
S2046

>  <Name> (67)
Pioglitazone HCl

>  <Synonyms> (67)
AD-4833, U-72107E

>  <Target> (67)
Ferroptosis,P450 (e.g. CYP17),PPAR

>  <Form> (67)
Hydrochloride

>  <CAS> (67)
112529-15-4

>  <URL> (67)
http://selleckchem.com/products/pioglitazone-hydrochloride-actos.html

$$$$
3-Methyladenine.cdx
csChFnd80/03292411102D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.7564    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 N   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
    0.0000    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  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
  1  9  1  0  0  0  0
  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> (68)
557

>  <Formula> (68)
C6H7N5

>  <MolWeight> (68)
149.15328

>  <Cat> (68)
S2767

>  <Name> (68)
3-Methyladenine (3-MA)

>  <Synonyms> (68)
NSC 66389

>  <Target> (68)
Autophagy,Mitophagy,PI3K

>  <Form> (68)
free base

>  <CAS> (68)
5142-23-4

>  <URL> (68)
http://selleckchem.com/products/3-methyladenine.html

$$$$
CPI-613.cdx
csChFnd80/03292411102D

 26 27  0  0  0  0  0  0  0  0999 V2000
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    7.1419    6.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1787    5.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  8  1  0  0  0  0
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M  END
>  <Mol_ID> (69)
576

>  <Formula> (69)
C22H28O2S2

>  <MolWeight> (69)
388.58652

>  <Cat> (69)
S2776

>  <Name> (69)
Devimistat (CPI-613)

>  <Synonyms> (69)
N/A

>  <Target> (69)
Apoptosis related,Dehydrogenase

>  <Form> (69)
free base

>  <CAS> (69)
95809-78-2

>  <URL> (69)
http://selleckchem.com/products/cpi-613.html

$$$$
RITA (NSC 652287).cdx
csChFnd80/03292411102D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.5024    2.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6350    2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7730    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9057    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0383    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057    1.1326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2317    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7991    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9665    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0991    3.2870    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.5632    2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6036    1.9599    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
  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
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 11 12  1  0  0  0  0
  6 11  1  0  0  0  0
  2  9  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 13 17  1  0  0  0  0
 18 19  1  0  0  0  0
 13 18  1  0  0  0  0
  5 16  1  0  0  0  0
M  END
>  <Mol_ID> (70)
580

>  <Formula> (70)
C14H12O3S2

>  <MolWeight> (70)
292.37328

>  <Cat> (70)
S2781

>  <Name> (70)
RITA (NSC 652287)

>  <Synonyms> (70)
N/A

>  <Target> (70)
E3 Ligase ,p53

>  <Form> (70)
free base

>  <CAS> (70)
213261-59-7

>  <URL> (70)
http://selleckchem.com/products/rita-nsc-652287.html

$$$$
Ciclopirox ethanolamine.cdx
csChFnd80/03292411102D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.9439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8322    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0404    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486    0.7000    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  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 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  2 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (71)
589

>  <Formula> (71)
C14H24N2O3

>  <MolWeight> (71)
268.35196

>  <Cat> (71)
S3019

>  <Name> (71)
Ciclopirox ethanolamine

>  <Synonyms> (71)
Ciclopirox olamine, HOE 296,Ciclopiroxolamine

>  <Target> (71)
ATPase,Fungal

>  <Form> (71)
Ethanolamine

>  <CAS> (71)
41621-49-2

>  <URL> (71)
http://selleckchem.com/products/ciclopirox-ethanolamine.html

$$$$
VN124-1£¨TOK-001£©.cdx
csChFnd80/03292411102D

 29 34  0  0  0  0  0  0  0  0999 V2000
    7.2704    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    6.0580    0.7000    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
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   10.3645    7.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    8.2247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5769    5.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7894    6.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7894    7.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5769    8.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  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  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  1  0  0  0
  7 16  1  1  0  0  0
  1 17  1  1  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  1  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  2  0  0  0  0
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 25 21  1  0  0  0  0
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 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
M  END
>  <Mol_ID> (72)
603

>  <Formula> (72)
C26H32N2O

>  <MolWeight> (72)
388.54508

>  <Cat> (72)
S2803

>  <Name> (72)
Galeterone

>  <Synonyms> (72)
TOK-001

>  <Target> (72)
Androgen Receptor,P450 (e.g. CYP17)

>  <Form> (72)
free base

>  <CAS> (72)
851983-85-2

>  <URL> (72)
http://selleckchem.com/products/galeterone-tok-001.html

$$$$
Quercetin.cdx
csChFnd80/03292411102D

 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  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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
 16 17  1  0  0  0  0
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 18 19  1  0  0  0  0
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 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> (73)
619

>  <Formula> (73)
C15H10O7

>  <MolWeight> (73)
302.2357

>  <Cat> (73)
S2391

>  <Name> (73)
Quercetin (NSC 9221)

>  <Synonyms> (73)
Sophoretin, C.I. 75720

>  <Target> (73)
Apoptosis related,Autophagy,Mitophagy,PI3K,PKC,Sirtuin,Src

>  <Form> (73)
Free Base

>  <CAS> (73)
117-39-5

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

$$$$
Naringenin.cdx
csChFnd80/03292411102D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    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
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
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M  END
>  <Mol_ID> (74)
622

>  <Formula> (74)
C15H12O5

>  <MolWeight> (74)
272.25278

>  <Cat> (74)
S2394

>  <Name> (74)
Naringenin

>  <Synonyms> (74)
NSC 34875, S-Dihydrogenistein, NSC 11855, Salipurol

>  <Target> (74)
P450 (e.g. CYP17)

>  <Form> (74)
free base

>  <CAS> (74)
480-41-1

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

$$$$
Salidroside.cdx
csChFnd80/03292411102D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  1  7  1  1  0  0  0
  3  8  1  1  0  0  0
  5  9  1  1  0  0  0
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 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  2 19  1  6  0  0  0
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  7 21  1  0  0  0  0
M  END
>  <Mol_ID> (75)
623

>  <Formula> (75)
C14H20O7

>  <MolWeight> (75)
300.3044

>  <Cat> (75)
S2396

>  <Name> (75)
Salidroside

>  <Synonyms> (75)
Rhodioloside

>  <Target> (75)
Mitophagy,mTOR,PREP

>  <Form> (75)
free base

>  <CAS> (75)
10338-51-9

>  <URL> (75)
http://selleckchem.com/products/Salidroside-Rhodioloside.html

$$$$
Dexamethasone acetate.cdx
csChFnd80/03292411102D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 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
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 11 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
  5 26  1  1  0  0  0
 14 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 17 32  1  6  0  0  0
 16 33  1  6  0  0  0
M  END
>  <Mol_ID> (76)
638

>  <Formula> (76)
C24H31FO6

>  <MolWeight> (76)
434.4977432

>  <Cat> (76)
S3124

>  <Name> (76)
Dexamethasone Acetate

>  <Synonyms> (76)
NSC 39471,Dexamethasone 21-acetate

>  <Target> (76)
Complement System,COVID-19,IL Receptor

>  <Form> (76)
free base

>  <CAS> (76)
1177-87-3

>  <URL> (76)
http://selleckchem.com/products/dexamethasone-acetate.html

$$$$
Daphnetin.cdx
csChFnd80/03292411102D

 13 14  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
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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
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
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  9 13  2  0  0  0  0
M  END
>  <Mol_ID> (77)
652

>  <Formula> (77)
C9H6O4

>  <MolWeight> (77)
178.14154

>  <Cat> (77)
S2554

>  <Name> (77)
Daphnetin

>  <Synonyms> (77)
N/A

>  <Target> (77)
EGFR,PKA,PKC

>  <Form> (77)
free base

>  <CAS> (77)
486-35-1

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

$$$$
ivermectin.cdx
csChFnd80/03292411102D

 68 74  0  0  0  0  0  0  0  0999 V2000
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   23.0540    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6375    8.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1927    4.0627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 30 32  1  0  0  0  0
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 41 42  2  0  0  0  0
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 43  7  2  0  0  0  0
 40 44  1  6  0  0  0
 37 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 46  1  0  0  0  0
 46 52  1  1  0  0  0
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 53 54  1  0  0  0  0
 50 55  1  1  0  0  0
 49 56  1  6  0  0  0
 56 57  1  0  0  0  0
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 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 57  1  0  0  0  0
 57 63  1  1  0  0  0
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 66 67  1  0  0  0  0
 32 68  1  0  0  0  0
M  END
>  <Mol_ID> (78)
662

>  <Formula> (78)
C48H74O14

>  <MolWeight> (78)
875.09276

>  <Cat> (78)
S1351

>  <Name> (78)
Ivermectin (MK-933)

>  <Synonyms> (78)
MK-933

>  <Target> (78)
AChR,Autophagy,Chloride Channel,COVID-19,HIV,Mitophagy,P2 Receptor

>  <Form> (78)
Free Base

>  <CAS> (78)
70288-86-7

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

$$$$
PP442.cdx
csChFnd80/03292411102D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0963    0.0000 N   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
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    3.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3646    7.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    8.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8964    9.5904    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
  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
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
 16 19  1  0  0  0  0
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 22 17  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (79)
679

>  <Formula> (79)
C16H16N6O

>  <MolWeight> (79)
308.33784

>  <Cat> (79)
S2218

>  <Name> (79)
Torkinib (PP242)

>  <Synonyms> (79)
N/A

>  <Target> (79)
Apoptosis related,Autophagy,Mitophagy,mTOR

>  <Form> (79)
free base

>  <CAS> (79)
1092351-67-1

>  <URL> (79)
http://selleckchem.com/products/PP242.html

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/03292411102D

 33 36  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
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    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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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
  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
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 22 17  1  0  0  0  0
 14 23  1  6  0  0  0
 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 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> (80)
682

>  <Formula> (80)
C22H18O11

>  <MolWeight> (80)
458.37172

>  <Cat> (80)
S2250

>  <Name> (80)
(-)-Epigallocatechin Gallate

>  <Synonyms> (80)
EGCG

>  <Target> (80)
DNA Methyltransferase,EGFR,Fatty Acid Synthase,HER2,Telomerase

>  <Form> (80)
free base

>  <CAS> (80)
989-51-5

>  <URL> (80)
http://selleckchem.com/products/(-)-Epigallocatechin-gallate.html

$$$$
Arbutin.cdx
csChFnd80/03292411102D

 19 20  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
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    4.8413    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6289    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6911    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    4.1927    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
   10.8993    1.3976    0.0000 O   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
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  1  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
  1 15  1  1  0  0  0
  3 16  1  1  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
  2 19  1  6  0  0  0
M  END
>  <Mol_ID> (81)
690

>  <Formula> (81)
C12H16O7

>  <MolWeight> (81)
272.25124

>  <Cat> (81)
S2263

>  <Name> (81)
Arbutin

>  <Synonyms> (81)
Uva,p-Arbutin, ¦Â-Arbutin

>  <Target> (81)
Tyrosinase

>  <Form> (81)
free base

>  <CAS> (81)
497-76-7

>  <URL> (81)
http://selleckchem.com/products/Arbutin(Uva,-p-Arbutin).html

$$$$
Baicalein.cdx
csChFnd80/03292411102D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  2  0  0  0  0
 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> (82)
693

>  <Formula> (82)
C15H10O5

>  <MolWeight> (82)
270.2369

>  <Cat> (82)
S2268

>  <Name> (82)
Baicalein

>  <Synonyms> (82)
N/A

>  <Target> (82)
P450 (e.g. CYP17),PREP

>  <Form> (82)
free base

>  <CAS> (82)
491-67-8

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

$$$$
Berberine  Hydrochloride.cdx
csChFnd80/03292411102D

 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> (83)
699

>  <Formula> (83)
C20H18ClNO4

>  <MolWeight> (83)
371.81422

>  <Cat> (83)
S2271

>  <Name> (83)
Berberine chloride (NSC 646666)

>  <Synonyms> (83)
Natural Yellow 18 chloride

>  <Target> (83)
Anti-infection,Apoptosis related,Autophagy,Bcl-2,Caspase,IAP,JNK,p38 MAPK,P450 (e.g. CYP17),PARP,ROS,Topoisomerase

>  <Form> (83)
chloride

>  <CAS> (83)
633-65-8

>  <URL> (83)
http://selleckchem.com/products/Berberine-Hydrochloride.html

$$$$
Chlorogenic acid.cdx
csChFnd80/03292411102D

 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> (84)
702

>  <Formula> (84)
C16H18O9

>  <MolWeight> (84)
354.30872

>  <Cat> (84)
S2280

>  <Name> (84)
Chlorogenic Acid

>  <Synonyms> (84)
NSC 407296, Heriguard

>  <Target> (84)
Others

>  <Form> (84)
free base

>  <CAS> (84)
327-97-9

>  <URL> (84)
http://selleckchem.com/products/Chlorogenic-acid.html

$$$$
AMLODIPINE (amlodipine).cdx
csChFnd80/03292411102D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.9024    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3443    1.4406    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  2  0  0  0  0
 13 28  1  0  0  0  0
M  END
>  <Mol_ID> (85)
706

>  <Formula> (85)
C20H25ClN2O5

>  <MolWeight> (85)
408.8759

>  <Cat> (85)
S1905

>  <Name> (85)
Amlodipine

>  <Synonyms> (85)
UK-48340

>  <Target> (85)
Calcium Channel

>  <Form> (85)
free base

>  <CAS> (85)
88150-42-9

>  <URL> (85)
http://selleckchem.com/products/Amlodipine(Norvasc).html

$$$$
Emodin.cdx
csChFnd80/03292411102D

 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
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    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (86)
711

>  <Formula> (86)
C15H10O5

>  <MolWeight> (86)
270.2369

>  <Cat> (86)
S2295

>  <Name> (86)
Emodin

>  <Synonyms> (86)
N/A

>  <Target> (86)
Dehydrogenase

>  <Form> (86)
free base

>  <CAS> (86)
518-82-1

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

$$$$
Enoxolone.cdx
csChFnd80/03292411102D

 38 42  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  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
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    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183    3.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7053    9.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852    9.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8977    8.6851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852   10.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  2 23  1  1  0  0  0
  3 24  1  0  0  0  0
  5 25  1  1  0  0  0
  9 26  1  1  0  0  0
 18 27  1  1  0  0  0
 17 28  1  1  0  0  0
  2 29  1  6  0  0  0
  3 30  1  0  0  0  0
  4 31  1  6  0  0  0
 10 32  1  6  0  0  0
 11 33  1  6  0  0  0
 21 34  1  6  0  0  0
 21 35  1  1  0  0  0
 14 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  2  0  0  0  0
M  END
>  <Mol_ID> (87)
712

>  <Formula> (87)
C30H46O4

>  <MolWeight> (87)
470.68384

>  <Cat> (87)
S2296

>  <Name> (87)
Enoxolone

>  <Synonyms> (87)
Glycyrrhetin

>  <Target> (87)
Dehydrogenase

>  <Form> (87)
free base

>  <CAS> (87)
471-53-4

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

$$$$
10-Hydroxycamptothecin.cdx
csChFnd80/03292411102D

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 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 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    1.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    2.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    3.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    3.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    2.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    4.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3130    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    5.2369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4247    0.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8804    6.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5683    5.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2073    6.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    6.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
  2 22  1  0  0  0  0
 14 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 27  1  6  0  0  0
M  END
>  <Mol_ID> (88)
713

>  <Formula> (88)
C20H16N2O5

>  <MolWeight> (88)
364.35144

>  <Cat> (88)
S2423

>  <Name> (88)
(S)-10-Hydroxycamptothecin

>  <Synonyms> (88)
10-HCPT

>  <Target> (88)
Topoisomerase

>  <Form> (88)
free base

>  <CAS> (88)
19685-09-7

>  <URL> (88)
http://selleckchem.com/products/10-hydroxycamptothecin.html

$$$$
Fumalic acid.cdx
csChFnd80/03292411102D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (89)
716

>  <Formula> (89)
C10H10O4

>  <MolWeight> (89)
194.184

>  <Cat> (89)
S2300

>  <Name> (89)
Ferulic Acid

>  <Synonyms> (89)
Fumalic Acid

>  <Target> (89)
FGFR

>  <Form> (89)
free base

>  <CAS> (89)
1135-24-6

>  <URL> (89)
http://selleckchem.com/products/Fumalic-acid(Ferulic-acid).html

$$$$
Glycyrrhizic acid.cdx
csChFnd80/03292411102D

 61 67  0  0  0  0  0  0  0  0999 V2000
    9.6869    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8993    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7490    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7490    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    9.7879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9615   10.4879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3863   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3863   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   12.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9615   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    9.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1639   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3763   12.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1639   14.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    5.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1840   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.8879    0.0000 H   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
    6.0538    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  2  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
    2.4165    3.4951    0.0000 C   0  0  1  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  1  0  0  0  0  0  0  0  0  0
    6.0538    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    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
    1.2082    4.1927    0.0000 C   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
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  2 23  1  1  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 18 26  1  1  0  0  0
 17 27  1  1  0  0  0
 21 28  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 14 31  2  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  6  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
 21 40  1  6  0  0  0
 11 41  1  6  0  0  0
 10 42  1  6  0  0  0
  4 43  1  6  0  0  0
 37 44  1  6  0  0  0
 39 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  1  0  0  0
 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 46  1  0  0  0  0
 36 52  1  1  0  0  0
 38 53  1  1  0  0  0
 50 54  1  1  0  0  0
 48 55  1  1  0  0  0
 49 56  1  6  0  0  0
 51 57  1  6  0  0  0
 55 58  1  0  0  0  0
 55 59  2  0  0  0  0
 52 60  1  0  0  0  0
 52 61  2  0  0  0  0
M  END
>  <Mol_ID> (90)
717

>  <Formula> (90)
C42H62O16

>  <MolWeight> (90)
822.93208

>  <Cat> (90)
S2302

>  <Name> (90)
Glycyrrhizin (NSC 167409)

>  <Synonyms> (90)
N/A

>  <Target> (90)
Dehydrogenase,High-mobility Group,MAO

>  <Form> (90)
free base

>  <CAS> (90)
1405-86-3

>  <URL> (90)
http://selleckchem.com/products/Glycyrrhizic-acid.html

$$$$
Hesperidin.cdx
csChFnd80/03292411102D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2704    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    9.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657   11.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   12.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   11.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   13.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   12.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   13.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  1  0  0  0  0
  2  9  1  6  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  5 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  1  0  0  0
  3 29  1  1  0  0  0
 15 30  1  1  0  0  0
 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 28  1  0  0  0  0
 16 36  1  6  0  0  0
 14 37  1  6  0  0  0
  4 38  1  6  0  0  0
 27 39  2  0  0  0  0
 34 40  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
>  <Mol_ID> (91)
723

>  <Formula> (91)
C28H34O15

>  <MolWeight> (91)
610.56056

>  <Cat> (91)
S2309

>  <Name> (91)
Hesperidin

>  <Synonyms> (91)
Cirantin

>  <Target> (91)
Others

>  <Form> (91)
free base

>  <CAS> (91)
520-26-3

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

$$$$
Honokiol.cdx
csChFnd80/03292411102D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  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
  1 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (92)
724

>  <Formula> (92)
C18H18O2

>  <MolWeight> (92)
266.33432

>  <Cat> (92)
S2310

>  <Name> (92)
Honokiol (NSC 293100)

>  <Synonyms> (92)
N/A

>  <Target> (92)
Akt,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,HCV,MEK

>  <Form> (92)
free base

>  <CAS> (92)
35354-74-6

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

$$$$
Kaempferol.cdx
csChFnd80/03292411102D

 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
    7.2704    1.3951    0.0000 O   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
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    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
   10.9035    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
  1 18  1  0  0  0  0
  3 19  1  0  0  0  0
  7 20  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (93)
728

>  <Formula> (93)
C15H10O6

>  <MolWeight> (93)
286.2363

>  <Cat> (93)
S2314

>  <Name> (93)
Kaempferol (NSC 407289)

>  <Synonyms> (93)
Robigenin

>  <Target> (93)
Estrogen/progestogen Receptor,Fatty Acid Synthase

>  <Form> (93)
free base

>  <CAS> (93)
520-18-3

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

$$$$
Luteolin.cdx
csChFnd80/03292411102D

 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
    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
  1  2  2  0  0  0  0
  2  3  1  0  0  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
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (94)
732

>  <Formula> (94)
C15H10O6

>  <MolWeight> (94)
286.2363

>  <Cat> (94)
S2320

>  <Name> (94)
Luteolin

>  <Synonyms> (94)
Luteoline, Luteolol, Digitoflavone

>  <Target> (94)
ADC Cytotoxin,PDE

>  <Form> (94)
free base

>  <CAS> (94)
491-70-3

>  <URL> (94)
https://www.selleckchem.com/products/luteolin.html

$$$$
Myricetin.cdx
csChFnd80/03292411102D

 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  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
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (95)
736

>  <Formula> (95)
C15H10O8

>  <MolWeight> (95)
318.2351

>  <Cat> (95)
S2326

>  <Name> (95)
Myricetin

>  <Synonyms> (95)
Cannabiscetin

>  <Target> (95)
MEK

>  <Form> (95)
free base

>  <CAS> (95)
529-44-2

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

$$$$
Naringin.cdx
csChFnd80/03292411102D

 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
    6.1009    7.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    7.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258    7.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1589    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4879    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
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 17 11  1  0  0  0  0
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 15 19  1  0  0  0  0
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 21 20  1  1  0  0  0
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 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
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 31 32  1  0  0  0  0
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 23 35  1  1  0  0  0
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M  END
>  <Mol_ID> (96)
739

>  <Formula> (96)
C27H32O14

>  <MolWeight> (96)
580.53458

>  <Cat> (96)
S2329

>  <Name> (96)
Naringin

>  <Synonyms> (96)
Naringoside

>  <Target> (96)
P450 (e.g. CYP17)

>  <Form> (96)
free base

>  <CAS> (96)
10236-47-2

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

$$$$
Neohesperidin dihydrochalcone.cdx
csChFnd80/03292411102D

 43 46  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (97)
740

>  <Formula> (97)
C28H36O15

>  <MolWeight> (97)
612.57644

>  <Cat> (97)
S2331

>  <Name> (97)
Neohesperidin Dihydrochalcone (Nhdc)

>  <Synonyms> (97)
NCI-c60764

>  <Target> (97)
Others

>  <Form> (97)
free base

>  <CAS> (97)
20702-77-6

>  <URL> (97)
http://selleckchem.com/products/Neohesperidin-dihydrochalcone(Nhdc).html

$$$$
Nobiletin.cdx
csChFnd80/03292411102D

 29 31  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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 10  5  1  0  0  0  0
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  3 16  1  0  0  0  0
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 12 19  1  0  0  0  0
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 20 21  2  0  0  0  0
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M  END
>  <Mol_ID> (98)
741

>  <Formula> (98)
C21H22O8

>  <MolWeight> (98)
402.39458

>  <Cat> (98)
S2333

>  <Name> (98)
Nobiletin (NSC 76751)

>  <Synonyms> (98)
Hexamethoxyflavone

>  <Target> (98)
MMP

>  <Form> (98)
free base

>  <CAS> (98)
478-01-3

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

$$$$
Osthole.cdx
csChFnd80/03292411102D

 18 19  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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  9 18  2  0  0  0  0
M  END
>  <Mol_ID> (99)
745

>  <Formula> (99)
C15H16O3

>  <MolWeight> (99)
244.28574

>  <Cat> (99)
S2337

>  <Name> (99)
Osthole

>  <Synonyms> (99)
Osthol

>  <Target> (99)
Others

>  <Form> (99)
free base

>  <CAS> (99)
484-12-8

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

$$$$
Paeonol.cdx
csChFnd80/03292411102D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  7  9  1  0  0  0  0
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  4 11  1  0  0  0  0
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M  END
>  <Mol_ID> (100)
747

>  <Formula> (100)
C9H10O3

>  <MolWeight> (100)
166.1739

>  <Cat> (100)
S2339

>  <Name> (100)
Paeonol

>  <Synonyms> (100)
Peonol

>  <Target> (100)
MAO

>  <Form> (100)
free base

>  <CAS> (100)
552-41-0

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

$$$$
Parthenolide.cdx
csChFnd80/03292411102D

 18 20  0  0  0  0  0  0  0  0999 V2000
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    3.6373    5.5240    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
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  4  7  1  0  0  0  0
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 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> (101)
748

>  <Formula> (101)
C15H20O3

>  <MolWeight> (101)
248.3175

>  <Cat> (101)
S2341

>  <Name> (101)
(-)-Parthenolide

>  <Synonyms> (101)
N/A

>  <Target> (101)
HDAC,MDM2/MDMX,NF-¦ÊB,p53

>  <Form> (101)
free base

>  <CAS> (101)
20554-84-1

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

$$$$
Phlorizin.cdx
csChFnd80/03292411102D

 31 33  0  0  0  0  0  0  0  0999 V2000
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    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
    8.4828    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9951    0.0000 C   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
    4.8455    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3326    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1202    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    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
    3.6331    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077    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  1  0  0  0  0
  8  9  1  0  0  0  0
 10  1  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13  5  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
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
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 23 19  1  0  0  0  0
 16 24  1  1  0  0  0
 14 25  1  1  0  0  0
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  7 29  2  0  0  0  0
  3 30  1  0  0  0  0
 25 31  1  0  0  0  0
M  END
>  <Mol_ID> (102)
750

>  <Formula> (102)
C21H24O10

>  <MolWeight> (102)
436.40926

>  <Cat> (102)
S2343

>  <Name> (102)
Phlorizin

>  <Synonyms> (102)
Phloridzin

>  <Target> (102)
ATPase,SGLT

>  <Form> (102)
free base

>  <CAS> (102)
60-81-1

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

$$$$
Rutin DAB10.cdx
csChFnd80/03292411102D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2620    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (103)
755

>  <Formula> (103)
C27H30O16

>  <MolWeight> (103)
610.5175

>  <Cat> (103)
S2350

>  <Name> (103)
Rutin

>  <Synonyms> (103)
Rutoside

>  <Target> (103)
ADC Cytotoxin,Immunology & Inflammation related

>  <Form> (103)
free base

>  <CAS> (103)
153-18-4

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

$$$$
Dihydromyricetin.cdx
csChFnd80/03292411102D

 23 25  0  0  0  0  0  0  0  0999 V2000
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  7 13  2  0  0  0  0
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  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> (104)
758

>  <Formula> (104)
C15H12O8

>  <MolWeight> (104)
320.25098

>  <Cat> (104)
S2399

>  <Name> (104)
Dihydromyricetin

>  <Synonyms> (104)
Ampeloptin

>  <Target> (104)
GABA Receptor,ROS

>  <Form> (104)
free base

>  <CAS> (104)
27200-12-0

>  <URL> (104)
http://selleckchem.com/products/Dihydromyricetin-Ampeloptin.html

$$$$

csChFnd80/03292411102D

 34 34  0  0  0  0  0  0  0  0999 V2000
    2.8002   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2335   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2335   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1002   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1002   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4502   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8835   -9.1100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959   -2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3084   -3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208   -2.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7332   -3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457   -2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1581   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959   -9.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3084   -9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208   -9.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7332   -9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457   -9.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1581   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8586   -4.1267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4538   -4.1267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 10 17  2  0  0  0  0
  7 18  2  0  0  0  0
 14 19  1  0  0  0  0
 11 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (105)
792

>  <Formula> (105)
C22H30Cl2N4O6

>  <MolWeight> (105)
517.4028

>  <Cat> (105)
S2485

>  <Name> (105)
Mitoxantrone (NSC-301739)?2HCl

>  <Synonyms> (105)
NSC-301739 2HCl

>  <Target> (105)
Apoptosis related,COVID-19,PKC,Topoisomerase

>  <Form> (105)
Dihydrochloride

>  <CAS> (105)
70476-82-3

>  <URL> (105)
http://selleckchem.com/products/Mitoxantrone-Hydrochloride.html

$$$$
Mycophenolic acid.cdx
csChFnd80/03292411102D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0495    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
  7 14  2  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 12 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (106)
794

>  <Formula> (106)
C17H20O6

>  <MolWeight> (106)
320.3371

>  <Cat> (106)
S2487

>  <Name> (106)
Mycophenolic acid

>  <Synonyms> (106)
Mycophenolate, RS-61443

>  <Target> (106)
Antineoplastic and Immunosuppressive Antibiotics,Dehydrogenase,Selection Antibiotics for Transfected Cell

>  <Form> (106)
free base

>  <CAS> (106)
24280-93-1

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

$$$$
Novobiocin sodium.cdx
csChFnd80/03292411102D

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    9.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.1781    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5988    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0166    8.0306    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  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  9  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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 23  1  0  0  0  0
  1 28  1  1  0  0  0
  3 29  1  6  0  0  0
  2 30  1  6  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
 10 37  1  0  0  0  0
 15 38  2  0  0  0  0
 26 39  1  0  0  0  0
 25 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
>  <Mol_ID> (107)
797

>  <Formula> (107)
C31H35N2NaO11

>  <MolWeight> (107)
634.60617

>  <Cat> (107)
S2492

>  <Name> (107)
Novobiocin Sodium (NSC 2382)

>  <Synonyms> (107)
Albamycin,Cathomycin,NSC 2382

>  <Target> (107)
Antineoplastic and Immunosuppressive Antibiotics,Topoisomerase

>  <Form> (107)
Sodium Salt

>  <CAS> (107)
1476-53-5

>  <URL> (107)
http://selleckchem.com/products/Novobiocin-sodium(Albamycin).html

$$$$
Olanzapine.cdx
csChFnd80/03292411102D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.9370    0.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    0.2342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4544    1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9042    2.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8146    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    4.6687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6384    4.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2458    6.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572    7.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    7.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4536    5.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0625    8.4484    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
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  7  1  1  0  0  0  0
  6  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  7  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
 14  3  1  0  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (108)
798

>  <Formula> (108)
C17H20N4S

>  <MolWeight> (108)
312.4325

>  <Cat> (108)
S2493

>  <Name> (108)
Olanzapine

>  <Synonyms> (108)
LY170053,Zyprexa, Zalasta, Zolafren, Olzapin, Oferta, Zypadhera

>  <Target> (108)
5-HT Receptor,Dopamine Receptor

>  <Form> (108)
free base

>  <CAS> (108)
132539-06-1

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

$$$$
Ciclopirox.cdx
csChFnd80/03292411102D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  2  0  0  0  0
  8 15  1  0  0  0  0
M  END
>  <Mol_ID> (109)
818

>  <Formula> (109)
C12H17NO2

>  <MolWeight> (109)
207.26888

>  <Cat> (109)
S2528

>  <Name> (109)
Ciclopirox

>  <Synonyms> (109)
HOE 296b, Penlac

>  <Target> (109)
ATPase,Fungal

>  <Form> (109)
Free Base

>  <CAS> (109)
29342-05-0

>  <URL> (109)
http://selleckchem.com/products/Ciclopirox-Penlac.html

$$$$
Neohesperidin.cdx
csChFnd80/03292411102D

 43 47  0  0  0  0  0  0  0  0999 V2000
    8.6143    3.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6143    5.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8267    5.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0392    5.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0392    3.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8267    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    5.9279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4640    5.2279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4640    3.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6723    5.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    1.7328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6723    7.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8847    8.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0971    7.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0971    5.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8847    5.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8267    1.7328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4061    5.9255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3054    5.2279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8847    9.4206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6723   10.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    5.5879    0.0000 C   0  0  1  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
    4.8413    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4830    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
  8 11  1  6  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  6 18  1  0  0  0  0
  2 19  1  0  0  0  0
 16 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 19  1  1  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  1  0  0  0
 25 30  1  1  0  0  0
 28 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  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
 35 38  1  1  0  0  0
 26 39  1  6  0  0  0
 34 40  1  6  0  0  0
 36 41  1  6  0  0  0
 37 42  1  6  0  0  0
 30 43  1  0  0  0  0
M  END
>  <Mol_ID> (110)
837

>  <Formula> (110)
C28H34O15

>  <MolWeight> (110)
610.56056

>  <Cat> (110)
S2332

>  <Name> (110)
Neohesperidin

>  <Synonyms> (110)
NSC 31048

>  <Target> (110)
ROS

>  <Form> (110)
free base

>  <CAS> (110)
13241-33-3

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

$$$$
CK-1827452.cdx
csChFnd80/03292411102D

 29 31  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5198    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  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
  9 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 23 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
M  END
>  <Mol_ID> (111)
843

>  <Formula> (111)
C20H24FN5O3

>  <MolWeight> (111)
401.4346632

>  <Cat> (111)
S2623

>  <Name> (111)
Omecamtiv mecarbil (CK-1827452)

>  <Synonyms> (111)
N/A

>  <Target> (111)
ATPase

>  <Form> (111)
free base

>  <CAS> (111)
873697-71-3

>  <URL> (111)
http://selleckchem.com/products/Omecamtiv-mecarbil-CK-1827452.html

$$$$
URB597.cdx
csChFnd80/03292411102D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.2903    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
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    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3158    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    6.2903    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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  3  4  2  0  0  0  0
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 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
  7 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 17  7  1  0  0  0  0
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 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
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 25 11  1  0  0  0  0
M  END
>  <Mol_ID> (112)
861

>  <Formula> (112)
C20H22N2O3

>  <MolWeight> (112)
338.40028

>  <Cat> (112)
S2631

>  <Name> (112)
URB597

>  <Synonyms> (112)
KDS-4103

>  <Target> (112)
FAAH

>  <Form> (112)
free base

>  <CAS> (112)
546141-08-6

>  <URL> (112)
http://selleckchem.com/products/urb597.html

$$$$
937174-76-0.cdx
csChFnd80/03292411102D

 31 34  0  0  0  0  0  0  0  0999 V2000
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    8.1246    9.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163   10.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7577    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 26  2  0  0  0  0
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M  END
>  <Mol_ID> (113)
891

>  <Formula> (113)
C21H27N7O3

>  <MolWeight> (113)
425.48418

>  <Cat> (113)
S1113

>  <Name> (113)
GSK690693

>  <Synonyms> (113)
N/A

>  <Target> (113)
Akt,AMPK,Autophagy,DAPK,PKA,PKC,STING,ULK

>  <Form> (113)
free base

>  <CAS> (113)
937174-76-0

>  <URL> (113)
http://selleckchem.com/products/GSK690693.html

$$$$
Curcumin.cdx
csChFnd80/03292411102D

 27 28  0  0  0  0  0  0  0  0999 V2000
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   10.9204    2.8073    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> (114)
894

>  <Formula> (114)
C21H20O6

>  <MolWeight> (114)
368.3799

>  <Cat> (114)
S1848

>  <Name> (114)
Curcumin

>  <Synonyms> (114)
Diferuloylmethane, Natural Yellow 3, Turmeric yellow

>  <Target> (114)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Ferroptosis,HCV,HDAC,Histone Acetyltransferase,HIV,Influenza Virus,NF-¦ÊB,Nrf2

>  <Form> (114)
free base

>  <CAS> (114)
458-37-7

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

$$$$
Dimethyl Fumarate.cdx
csChFnd80/03292411102D

 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
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  1  2  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> (115)
898

>  <Formula> (115)
C6H8O4

>  <MolWeight> (115)
144.12532

>  <Cat> (115)
S2586

>  <Name> (115)
Dimethyl Fumarate

>  <Synonyms> (115)
DMF,Tecfidera,BG-12

>  <Target> (115)
Nrf2

>  <Form> (115)
free base

>  <CAS> (115)
624-49-7

>  <URL> (115)
http://selleckchem.com/products/dimethyl-Fumarate.html

$$$$
CARVEDILOL (carvedilol).cdx
csChFnd80/03292411102D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.0404    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4653    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    6.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (116)
924

>  <Formula> (116)
C24H26N2O4

>  <MolWeight> (116)
406.47424

>  <Cat> (116)
S1831

>  <Name> (116)
Carvedilol

>  <Synonyms> (116)
BM-14190, SKF 105517

>  <Target> (116)
Adrenergic Receptor

>  <Form> (116)
free base

>  <CAS> (116)
72956-09-3

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

$$$$
CP868569.cdx
csChFnd80/03292411102D

 33 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (117)
937

>  <Formula> (117)
C26H29N5O2

>  <MolWeight> (117)
443.54076

>  <Cat> (117)
S2730

>  <Name> (117)
Crenolanib (CP-868596)

>  <Synonyms> (117)
ARO 002

>  <Target> (117)
FLT3,Mitophagy,PDGFR

>  <Form> (117)
free base

>  <CAS> (117)
670220-88-9

>  <URL> (117)
http://selleckchem.com/products/crenolanib-cp-868596.html

$$$$
Lacidipine.cdx
csChFnd80/03292411102D

 33 34  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    5.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    8.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    8.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7079    6.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6879    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3879    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7928    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4928    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4928    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5928    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5928    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2977    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 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> (118)
953

>  <Formula> (118)
C26H33NO6

>  <MolWeight> (118)
455.54332

>  <Cat> (118)
S1994

>  <Name> (118)
Lacidipine

>  <Synonyms> (118)
GX-1048, GR-43659X, SN-305

>  <Target> (118)
Calcium Channel

>  <Form> (118)
free base

>  <CAS> (118)
103890-78-4

>  <URL> (118)
http://selleckchem.com/products/lacidipine-lacipil-motens.html

$$$$
Lonidamine.cdx
csChFnd80/03292411102D

 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> (119)
976

>  <Formula> (119)
C15H10Cl2N2O2

>  <MolWeight> (119)
321.1581

>  <Cat> (119)
S2610

>  <Name> (119)
Lonidamine (AF-1890)

>  <Synonyms> (119)
Diclondazolic Acid, DICA

>  <Target> (119)
Carbohydrate Metabolism,Others

>  <Form> (119)
free base

>  <CAS> (119)
50264-69-2

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

$$$$
Idebenone.cdx
csChFnd80/03292411102D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4955    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3452    4.9073    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
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  4  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (120)
992

>  <Formula> (120)
C19H30O5

>  <MolWeight> (120)
338.4385

>  <Cat> (120)
S2605

>  <Name> (120)
Idebenone

>  <Synonyms> (120)
CV-2619

>  <Target> (120)
ROS

>  <Form> (120)
free base

>  <CAS> (120)
58186-27-9

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

$$$$
Gimeracil.cdx
csChFnd80/03292411102D

  9  9  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (121)
1002

>  <Formula> (121)
C5H4ClNO2

>  <MolWeight> (121)
145.54376

>  <Cat> (121)
S2055

>  <Name> (121)
Gimeracil

>  <Synonyms> (121)
N/A

>  <Target> (121)
Dehydrogenase

>  <Form> (121)
free base

>  <CAS> (121)
103766-25-2

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

$$$$
Moclobemide.cdx
csChFnd80/03292411102D

 18 19  0  0  0  0  0  0  0  0999 V2000
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6373    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
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    3.6373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 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
 11 14  1  0  0  0  0
  9 10  1  0  0  0  0
  5 18  1  0  0  0  0
M  END
>  <Mol_ID> (122)
1051

>  <Formula> (122)
C13H17ClN2O2

>  <MolWeight> (122)
268.73928

>  <Cat> (122)
S3212

>  <Name> (122)
Moclobemide (Ro 111163)

>  <Synonyms> (122)
N/A

>  <Target> (122)
MAO

>  <Form> (122)
free base

>  <CAS> (122)
71320-77-9

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

$$$$
Ascorbic acid.cdx
csChFnd80/03292411102D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.8967    3.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6870    1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3870    0.3105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3870    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    0.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.8229    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
    1.1326    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7393    3.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  3  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 10  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <Mol_ID> (123)
1054

>  <Formula> (123)
C6H8O6

>  <MolWeight> (123)
176.12412

>  <Cat> (123)
S3114

>  <Name> (123)
Vitamin C

>  <Synonyms> (123)
L-Ascorbic acid

>  <Target> (123)
Vitamin

>  <Form> (123)
free base

>  <CAS> (123)
50-81-7

>  <URL> (123)
http://selleckchem.com/products/vitamin-c-ascorbic-acid.html

$$$$
Azilsartan.cdx
csChFnd80/03292411102D

 34 38  0  0  0  0  0  0  0  0999 V2000
    7.8262    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6491    1.2923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9805    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9805    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6491    3.5575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1930    1.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4054    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4054    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1930    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1930    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4054    5.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9805    5.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4262    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4262    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2164    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    5.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450    6.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    6.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8470    5.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9103    4.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    4.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    6.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    5.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    5.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    7.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    7.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2347    1.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    2.5488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2347    3.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5661    3.2488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5661    1.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6988    1.0259    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
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  3  6  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 10  1  0  0  0  0
 14 15  1  0  0  0  0
 13 14  1  0  0  0  0
  1 13  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 17 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  2  0  0  0  0
 24 31  1  0  0  0  0
 16 20  1  0  0  0  0
  5 16  1  0  0  0  0
M  END
>  <Mol_ID> (124)
1058

>  <Formula> (124)
C25H20N4O5

>  <MolWeight> (124)
456.4501

>  <Cat> (124)
S3046

>  <Name> (124)
Azilsartan

>  <Synonyms> (124)
TAK-536

>  <Target> (124)
Angiotensin Receptor

>  <Form> (124)
free base

>  <CAS> (124)
147403-03-0

>  <URL> (124)
http://selleckchem.com/products/azilsartan-tak-536.html

$$$$
Apocynin (acetovanillone).cdx
csChFnd80/03292411102D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (125)
1090

>  <Formula> (125)
C9H10O3

>  <MolWeight> (125)
166.1739

>  <Cat> (125)
S2425

>  <Name> (125)
Apocynin (NSC 2146)

>  <Synonyms> (125)
Acetovanillone, NSC 209524

>  <Target> (125)
NADPH-oxidase

>  <Form> (125)
free base

>  <CAS> (125)
498-02-2

>  <URL> (125)
http://selleckchem.com/products/apocynin-acetovanillone.html

$$$$
Schisandrin B.cdx
csChFnd80/03292411102D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.6194    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5559    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    4.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194    2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9451    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    5.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6148    1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235    5.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052    4.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    5.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445    1.1989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9585    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    2.2395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8637    8.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902    6.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777    1.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6780    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6371    8.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1936    1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288    9.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9810    8.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 19  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  6  0  0  0
 18 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  6  0  0  0
 21 28  1  0  0  0  0
 23 24  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (126)
1091

>  <Formula> (126)
C23H28O6

>  <MolWeight> (126)
400.46482

>  <Cat> (126)
S3600

>  <Name> (126)
Schisandrin B (Sch B)

>  <Synonyms> (126)
N/A

>  <Target> (126)
ATM/ATR,P-gp

>  <Form> (126)
free base

>  <CAS> (126)
61281-37-6

>  <URL> (126)
http://selleckchem.com/products/schisandrin-b.html

$$$$
Gambogic acid.cdx
csChFnd80/03292411102D

 46 51  0  0  0  0  0  0  0  0999 V2000
    4.5346    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5362    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    4.2489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7110    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209    5.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7110    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736    3.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    2.1731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0705    6.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7013    0.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    4.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    7.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1048    5.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    7.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798    9.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1049    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2475    6.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907    6.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2475    7.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8412    3.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    8.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918    8.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9717    2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3704    3.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4930    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8958    2.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2007    0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4818    4.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    4.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    4.5865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    7.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236    5.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    4.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 21  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  2  0  0  0  0
 21 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 28 39  1  1  0  0  0
  8 40  2  0  0  0  0
  3  5  1  1  0  0  0
 41 42  1  0  0  0  0
 42  1  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
  3 45  1  0  0  0  0
 45 41  1  0  0  0  0
 42 46  1  6  0  0  0
 10 46  1  6  0  0  0
M  END
>  <Mol_ID> (127)
1092

>  <Formula> (127)
C38H44O8

>  <MolWeight> (127)
628.75116

>  <Cat> (127)
S2448

>  <Name> (127)
Gambogic Acid

>  <Synonyms> (127)
Guttatic Acid, Guttic Acid, Beta-Guttiferrin

>  <Target> (127)
Bcl-2,Caspase

>  <Form> (127)
free base

>  <CAS> (127)
2752-65-0

>  <URL> (127)
http://selleckchem.com/products/gambogic-acid.html

$$$$
Betulinic acid.cdx
csChFnd80/03292411102D

 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
    7.3134    5.5461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8194    7.6016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7513    4.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7715    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 19  1  0  0  0  0
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M  END
>  <Mol_ID> (128)
1106

>  <Formula> (128)
C30H48O3

>  <MolWeight> (128)
456.70032

>  <Cat> (128)
S3603

>  <Name> (128)
Betulinic acid

>  <Synonyms> (128)
ALS-357, Lupatic acid, Betulic acid

>  <Target> (128)
NF-¦ÊB,Topoisomerase

>  <Form> (128)
free base

>  <CAS> (128)
472-15-1

>  <URL> (128)
http://selleckchem.com/products/betulinic-acid.html

$$$$
Tempol.cdx
csChFnd80/03292411102D

 12 12  0  0  0  0  0  0  0  0999 V2000
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    3.5017    3.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7860    4.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
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  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
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  8  9  1  0  0  0  0
M  RAD  1   7   2
M  END
>  <Mol_ID> (129)
1110

>  <Formula> (129)
C9H18NO2 *

>  <MolWeight> (129)
172.24472

>  <Cat> (129)
S2910

>  <Name> (129)
Tempol

>  <Synonyms> (129)
4-Hydroxy-TEMPO

>  <Target> (129)
Immunology & Inflammation related

>  <Form> (129)
free base

>  <CAS> (129)
2226-96-2

>  <URL> (129)
http://selleckchem.com/products/tempol-4-hydroxy-tempo.html

$$$$
BI-D1870.cdx
csChFnd80/03292411102D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (130)
1113

>  <Formula> (130)
C19H23F2N5O2

>  <MolWeight> (130)
391.4150264

>  <Cat> (130)
S2843

>  <Name> (130)
BI-D1870

>  <Synonyms> (130)
N/A

>  <Target> (130)
Autophagy,ROS,S6 Kinase

>  <Form> (130)
free base

>  <CAS> (130)
501437-28-1

>  <URL> (130)
http://selleckchem.com/products/bi-d1870.html

$$$$
Melatonin.cdx
csChFnd80/03292411102D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.0927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621    2.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4295    4.6735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  6  1  1  0  0  0  0
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M  END
>  <Mol_ID> (131)
1151

>  <Formula> (131)
C13H16N2O2

>  <MolWeight> (131)
232.27834

>  <Cat> (131)
S1204

>  <Name> (131)
Melatonin (NSC 113928)

>  <Synonyms> (131)
NSC 56423, N-Acetyl-5-methoxytryptamine,NSC 113928,MT

>  <Target> (131)
Apoptosis related,ATF/CREB & c-Fos/c-Jun,Autophagy,COX,Mitophagy,MT Receptor

>  <Form> (131)
free base

>  <CAS> (131)
73-31-4

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

$$$$
NAQUIVAL (trichlormethiazide).cdx
csChFnd80/03292411102D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.5914    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (132)
1156

>  <Formula> (132)
C8H8Cl3N3O4S2

>  <MolWeight> (132)
380.65582

>  <Cat> (132)
S1667

>  <Name> (132)
Trichlormethiazide

>  <Synonyms> (132)
N/A

>  <Target> (132)
Others

>  <Form> (132)
free base

>  <CAS> (132)
133-67-5

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

$$$$
Tiopronin.cdx
csChFnd80/03292411102D

 10  9  0  0  0  0  0  0  0  0999 V2000
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  7 10  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <Mol_ID> (133)
1179

>  <Formula> (133)
C5H9NO3S

>  <MolWeight> (133)
163.19486

>  <Cat> (133)
S2062

>  <Name> (133)
Tiopronin

>  <Synonyms> (133)
N/A

>  <Target> (133)
ROS

>  <Form> (133)
free base

>  <CAS> (133)
1953-02-2

>  <URL> (133)
http://selleckchem.com/products/tiopronin-thiola.html

$$$$
Rasagiline mesylate.cdx
csChFnd80/03292411102D

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>  <Mol_ID> (134)
1197

>  <Formula> (134)
C13H17NO3S

>  <MolWeight> (134)
267.34398

>  <Cat> (134)
S2102

>  <Name> (134)
Rasagiline Mesylate

>  <Synonyms> (134)
TVP-1012,(R)-AGN1135 mesylate,TVP1012 mesylate

>  <Target> (134)
MAO

>  <Form> (134)
Mesylate

>  <CAS> (134)
161735-79-1

>  <URL> (134)
http://selleckchem.com/products/rasagiline-mesylate.html

$$$$
aspirin.cdx
csChFnd80/03292411102D

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M  END
>  <Mol_ID> (135)
1218

>  <Formula> (135)
C9H8O4

>  <MolWeight> (135)
180.15742

>  <Cat> (135)
S3017

>  <Name> (135)
Aspirin (NSC 27223)

>  <Synonyms> (135)
Acetylsalicylic acid, ASA

>  <Target> (135)
Autophagy,COX,Mitophagy

>  <Form> (135)
free base

>  <CAS> (135)
50-78-2

>  <URL> (135)
http://selleckchem.com/products/aspirin-acetylsalicylic-acid.html

$$$$
Pifithrin-¦Á.cdx
csChFnd80/03292411102D

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M  END
>  <Mol_ID> (136)
1228

>  <Formula> (136)
C16H19BrN2OS

>  <MolWeight> (136)
367.30386

>  <Cat> (136)
S2929

>  <Name> (136)
Pifithrin-¦Á (PFT¦Á) HBr

>  <Synonyms> (136)
Pifithrin-¦Á hydrobromide

>  <Target> (136)
AhR,Autophagy,p53

>  <Form> (136)
HBr

>  <CAS> (136)
63208-82-2

>  <URL> (136)
http://selleckchem.com/products/pifithrin-alpha.html

$$$$
aicar.cdx
csChFnd80/03292411102D

 18 19  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (137)
1238

>  <Formula> (137)
C9H14N4O5

>  <MolWeight> (137)
258.23126

>  <Cat> (137)
S1802

>  <Name> (137)
AICAR (Acadesine)

>  <Synonyms> (137)
NSC105823, AICA Riboside

>  <Target> (137)
AMPK,Mitophagy

>  <Form> (137)
free base

>  <CAS> (137)
2627-69-2

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

$$$$
Allylthiourea.cdx
csChFnd80/03292411102D

  7  6  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (138)
1252

>  <Formula> (138)
C4H8N2S

>  <MolWeight> (138)
116.18472

>  <Cat> (138)
S4017

>  <Name> (138)
Allylthiourea

>  <Synonyms> (138)
N/A

>  <Target> (138)
ROS

>  <Form> (138)
free base

>  <CAS> (138)
109-57-9

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

$$$$
sennoside A.cdx
csChFnd80/03292411102D

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 45 50  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  1  0  0  0
 47 53  1  0  0  0  0
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M  END
>  <Mol_ID> (139)
1257

>  <Formula> (139)
C42H38O20

>  <MolWeight> (139)
862.73912

>  <Cat> (139)
S4033

>  <Name> (139)
Sennoside A

>  <Synonyms> (139)
NSC 112929

>  <Target> (139)
MAO

>  <Form> (139)
Free Base

>  <CAS> (139)
81-27-6

>  <URL> (139)
http://selleckchem.com/products/sennoside-a.html

$$$$
Chlorpropamide.cdx
csChFnd80/03292411102D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5582    1.5949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1582    4.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9582    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7582    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 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
M  END
>  <Mol_ID> (140)
1328

>  <Formula> (140)
C10H13ClN2O3S

>  <MolWeight> (140)
276.73982

>  <Cat> (140)
S4166

>  <Name> (140)
Chlorpropamide

>  <Synonyms> (140)
N/A

>  <Target> (140)
ATPase

>  <Form> (140)
free base

>  <CAS> (140)
94-20-2

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

$$$$
Chlorzoxazone.cdx
csChFnd80/03292411102D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6210    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184    2.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    2.5181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7780    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780    1.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7803    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (141)
1330

>  <Formula> (141)
C7H4ClNO2

>  <MolWeight> (141)
169.56516

>  <Cat> (141)
S4155

>  <Name> (141)
Chlorzoxazone

>  <Synonyms> (141)
Chlorzoxazon,Paraflex

>  <Target> (141)
P450 (e.g. CYP17)

>  <Form> (141)
free base

>  <CAS> (141)
95-25-0

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

$$$$
Dexlansoprazole.cdx
csChFnd80/03292411102D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.8323    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0443    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608    0.6951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2567    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463    4.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4649    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6241    2.7984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1016    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049    3.8680    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114    3.8680    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6732    2.1000    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
   10.8814    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6732    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1611    2.2267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0975    3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3975    4.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0285    4.1863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4975    3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1975    4.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4975    5.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0975    5.6928    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
  5  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15  8  1  6  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
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  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
M  END
>  <Mol_ID> (142)
1341

>  <Formula> (142)
C16H14F3N3O2S

>  <MolWeight> (142)
369.3614696

>  <Cat> (142)
S4099

>  <Name> (142)
Dexlansoprazole

>  <Synonyms> (142)
T 168390, TAK 390,(R)-Lansoprazole

>  <Target> (142)
ATPase,Proton Pump

>  <Form> (142)
free base

>  <CAS> (142)
138530-94-6

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

$$$$
Doxofylline.cdx
csChFnd80/03292411102D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   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 N   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
    4.9646    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.9278    0.0000 N   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
    0.0000    4.1927    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
    5.3957    5.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    5.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8008    4.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0132    5.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7221    6.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3298    6.8237    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
  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
  3 10  1  0  0  0  0
  1 11  1  0  0  0  0
  6 12  2  0  0  0  0
  2 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
>  <Mol_ID> (143)
1342

>  <Formula> (143)
C11H14N4O4

>  <MolWeight> (143)
266.25326

>  <Cat> (143)
S4164

>  <Name> (143)
Doxofylline

>  <Synonyms> (143)
Doxophylline

>  <Target> (143)
PDE

>  <Form> (143)
free base

>  <CAS> (143)
69975-86-6

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

$$$$
isovaleramide.cdx
csChFnd80/03292411102D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (144)
1345

>  <Formula> (144)
C5H11NO

>  <MolWeight> (144)
101.14694

>  <Cat> (144)
S4116

>  <Name> (144)
Isovaleramide

>  <Synonyms> (144)
3-Methylbutanamide

>  <Target> (144)
Dehydrogenase

>  <Form> (144)
free base

>  <CAS> (144)
541-46-8

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

$$$$
Sasapyrine.cdx
csChFnd80/03292411102D

 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
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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
    7.2746    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
    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
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 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> (145)
1351

>  <Formula> (145)
C14H10O5

>  <MolWeight> (145)
258.2262

>  <Cat> (145)
S4188

>  <Name> (145)
Sasapyrine

>  <Synonyms> (145)
NSC-49171,Salsalate

>  <Target> (145)
Immunology & Inflammation related

>  <Form> (145)
free base

>  <CAS> (145)
552-94-3

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

$$$$
teriflunomide.cdx
csChFnd80/03292411102D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    4.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0079    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4079    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  3  0  0  0  0
M  END
>  <Mol_ID> (146)
1376

>  <Formula> (146)
C12H9F3N2O2

>  <MolWeight> (146)
270.2072696

>  <Cat> (146)
S4169

>  <Name> (146)
Teriflunomide

>  <Synonyms> (146)
A77 1726, HMR-1726

>  <Target> (146)
Dehydrogenase,Immunology & Inflammation related

>  <Form> (146)
free base

>  <CAS> (146)
163451-81-8

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

$$$$
Diminazene aceturate.cdx
csChFnd80/03292411102D

 37 36  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5726    7.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850    6.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975    7.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850    5.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2099    6.7098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    7.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    8.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6348    6.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6457    7.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8582    7.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0706    7.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8582    5.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2831    7.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4955    7.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4955    9.2488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7079    7.1488    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 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  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
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (147)
1381

>  <Formula> (147)
C22H29N9O6

>  <MolWeight> (147)
515.52236

>  <Cat> (147)
S4104

>  <Name> (147)
Diminazene Aceturate

>  <Synonyms> (147)
Diminazene diaceturate

>  <Target> (147)
ACE,Parasite

>  <Form> (147)
Aceturate

>  <CAS> (147)
908-54-3

>  <URL> (147)
http://selleckchem.com/products/diminazene-aceturate.html

$$$$
Esmolol hydrochloride.cdx
csChFnd80/03292411102D

 22 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.9049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9204    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    7.0049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    8.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    9.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    9.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8065    1.4793    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (148)
1384

>  <Formula> (148)
C16H26ClNO4

>  <MolWeight> (148)
331.83494

>  <Cat> (148)
S4100

>  <Name> (148)
Esmolol HCl

>  <Synonyms> (148)
ASL8052

>  <Target> (148)
Adrenergic Receptor

>  <Form> (148)
Hydrochloride

>  <CAS> (148)
81161-17-3

>  <URL> (148)
http://selleckchem.com/products/esmolol-hcl.html

$$$$
Cysteamine HCl.cdx
csChFnd80/03292411102D

  5  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5143    0.6732    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
>  <Mol_ID> (149)
1407

>  <Formula> (149)
C2H8ClNS

>  <MolWeight> (149)
113.60962

>  <Cat> (149)
S4206

>  <Name> (149)
Cysteamine HCl

>  <Synonyms> (149)
Mercaptamine

>  <Target> (149)
Antioxidant

>  <Form> (149)
Hydrochloride

>  <CAS> (149)
156-57-0

>  <URL> (149)
http://selleckchem.com/products/cysteamine-hcl.html

$$$$
S4246.cdx
csChFnd80/03292411102D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.5079    5.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    4.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649    3.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670    2.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895    2.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    4.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325    5.0752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3323    5.0548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6501    6.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5344    4.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    2.3333    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  7  1  0  0  0  0
  8 10  1  1  0  0  0
A   12
relative stereochemistry
M  END
>  <Mol_ID> (150)
1428

>  <Formula> (150)
C9H12ClNR

>  <MolWeight> (150)
169.65128

>  <Cat> (150)
S4246

>  <Name> (150)
Tranylcypromine (2-PCPA) HCl

>  <Synonyms> (150)
SKF-385 HCl, Parnate,2-PCPA

>  <Target> (150)
MAO

>  <Form> (150)
Hydrochloride

>  <CAS> (150)
1986-47-6

>  <URL> (150)
http://selleckchem.com/products/tranylcypromine-2-pcpa-hcl.html

$$$$
HA14-1.cdx
csChFnd80/03292411102D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0791    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5024    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0748    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.7976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  2  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 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
 21 25  2  0  0  0  0
  7 26  1  1  0  0  0
 19 20  3  0  0  0  0
M  END
>  <Mol_ID> (151)
1432

>  <Formula> (151)
C17H17BrN2O5

>  <MolWeight> (151)
409.23128

>  <Cat> (151)
S1071

>  <Name> (151)
HA14-1

>  <Synonyms> (151)
N/A

>  <Target> (151)
Bcl-2

>  <Form> (151)
free base

>  <CAS> (151)
65673-63-4

>  <URL> (151)
http://selleckchem.com/products/HA14-1.html

$$$$
Daidzin.cdx
csChFnd80/03292411102D

 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
    6.0580    2.0951    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
    9.6953    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1159    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  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
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 10 25  2  0  0  0  0
 17 26  1  6  0  0  0
 15 27  1  6  0  0  0
 16 28  1  1  0  0  0
 14 29  1  1  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (152)
1436

>  <Formula> (152)
C21H20O9

>  <MolWeight> (152)
416.3781

>  <Cat> (152)
S2289

>  <Name> (152)
Daidzin

>  <Synonyms> (152)
Daidzoside, Daidzein 7-O-glucoside, Daidzein 7-glucoside

>  <Target> (152)
Dehydrogenase

>  <Form> (152)
Free Base

>  <CAS> (152)
552-66-9

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

$$$$
quinacrine dihydrochloride.cdx
csChFnd80/03292411102D

 30 30  0  0  0  0  0  0  0  0999 V2000
    9.0535    2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2802    2.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8634    2.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0535    4.2192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2717    0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5059    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8362    0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6511    2.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2639    4.9180    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0459    0.0139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4805    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7237    2.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6386    0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4335    2.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2639    6.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4753    4.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7120    0.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9359    2.7897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4115    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4757    7.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1521    2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993    0.0467    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.4757    8.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6878    9.1182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6878   10.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9000    8.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9000   11.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1122    9.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7543   22.2425    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.2425    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  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  2  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
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
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 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (153)
1441

>  <Formula> (153)
C23H32Cl3N3O

>  <MolWeight> (153)
472.87868

>  <Cat> (153)
S4255

>  <Name> (153)
Quinacrine 2HCl

>  <Synonyms> (153)
Quinacrine dihydrochloride

>  <Target> (153)
Phospholipase (e.g. PLA)

>  <Form> (153)
Dihydrochloride

>  <CAS> (153)
69-05-6

>  <URL> (153)
http://selleckchem.com/products/quinacrine-2hcl.html

$$$$
Pifithrin-¦Ì.cdx
csChFnd80/03292411102D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    5.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    5.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (154)
1442

>  <Formula> (154)
C8H7NO2S

>  <MolWeight> (154)
181.21168

>  <Cat> (154)
S2930

>  <Name> (154)
Pifithrin-¦Ì

>  <Synonyms> (154)
NSC 303580, PFT¦Ì, 2-Phenylethynesulfonamide

>  <Target> (154)
Autophagy,HSP (HSP90),p53

>  <Form> (154)
free base

>  <CAS> (154)
64984-31-2

>  <URL> (154)
http://selleckchem.com/products/pifithrin-u.html

$$$$
Buspirone hydrochloride.cdx
csChFnd80/03292411102D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.8167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.9142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.3142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    5.0094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    5.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    6.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    7.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8071    5.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    6.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0439    8.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6745    7.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3157    2.9142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 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
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 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
 22 27  2  0  0  0  0
 18 28  2  0  0  0  0
M  END
>  <Mol_ID> (155)
1460

>  <Formula> (155)
C21H32ClN5O2

>  <MolWeight> (155)
421.96408

>  <Cat> (155)
S4256

>  <Name> (155)
Buspirone HCl

>  <Synonyms> (155)
Buspirone hydrochloride

>  <Target> (155)
5-HT Receptor

>  <Form> (155)
Hydrochloride

>  <CAS> (155)
33386-08-2

>  <URL> (155)
http://selleckchem.com/products/buspirone-hcl.html

$$$$
Efaproxiral sodium.cdx
csChFnd80/03292411102D

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 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    4.2000    0.0000 N   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
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    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3468    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3267    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8803    4.9108    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  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
 10 12  2  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  2  0  0  0  0
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 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (156)
1464

>  <Formula> (156)
C20H22NNaO4

>  <MolWeight> (156)
363.38275

>  <Cat> (156)
S4263

>  <Name> (156)
Efaproxiral Sodium

>  <Synonyms> (156)
RSR13 Sodium

>  <Target> (156)
ROS

>  <Form> (156)
Sodium salt

>  <CAS> (156)
170787-99-2

>  <URL> (156)
http://selleckchem.com/products/efaproxiral-sodium.html

$$$$
Tenovin-6 HCl.cdx
csChFnd80/03292411102D

 33 33  0  0  0  0  0  0  0  0999 V2000
    6.0706    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5049    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
    3.6415    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    6.3098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7786    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4159    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6283    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7786    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8407    6.3098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0532    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8407    7.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8528    1.3085    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  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
 13 18  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  2  0  0  0  0
 19 20  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 24 26  1  0  0  0  0
 16 19  1  0  0  0  0
 11 13  1  0  0  0  0
  9 10  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (157)
1476

>  <Formula> (157)
C25H35ClN4O2S

>  <MolWeight> (157)
491.089

>  <Cat> (157)
S4900

>  <Name> (157)
Tenovin-6

>  <Synonyms> (157)
N/A

>  <Target> (157)
Dehydrogenase,p53,Sirtuin

>  <Form> (157)
free base

>  <CAS> (157)
1011557-82-6

>  <URL> (157)
http://selleckchem.com/products/tenovin-6.html

$$$$
Tenatoprazole.cdx
csChFnd80/03292411102D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4303    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    0.0018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1833    0.2572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0095    1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1900    2.5225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4095    1.3854    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    9.1087    2.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5096    2.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1104    0.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2098    1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6096    1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3095    2.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6095    3.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2096    3.8082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5097    0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3096    0.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7096    0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7096    2.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
>  <Mol_ID> (158)
1480

>  <Formula> (158)
C16H18N4O3S

>  <MolWeight> (158)
346.40412

>  <Cat> (158)
S4212

>  <Name> (158)
Tenatoprazole

>  <Synonyms> (158)
TU-199,STU-Na

>  <Target> (158)
ATPase,Proton Pump

>  <Form> (158)
free base

>  <CAS> (158)
113712-98-4

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

$$$$
Chloroprocaine hydrochloride.cdx
csChFnd80/03292411102D

 19 18  0  0  0  0  0  0  0  0999 V2000
   10.9119    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 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
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1821    0.2499    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  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
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 15  2  0  0  0  0
  5 16  2  0  0  0  0
 16 17  1  0  0  0  0
  2 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (159)
1485

>  <Formula> (159)
C13H20Cl2N2O2

>  <MolWeight> (159)
307.2161

>  <Cat> (159)
S4284

>  <Name> (159)
Chloroprocaine HCl

>  <Synonyms> (159)
N/A

>  <Target> (159)
Sodium Channel

>  <Form> (159)
Hydrochloride

>  <CAS> (159)
3858-89-7

>  <URL> (159)
http://selleckchem.com/products/chloroprocaine-hci.html

$$$$
R-Ruxolitinib.cdx
csChFnd80/03292411102D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2083    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478    2.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709    1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480    0.2605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139    6.3505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    6.3505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371    7.4831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1678    8.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295    7.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679    9.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9311   11.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   10.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9496    8.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  6  4  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  9  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 14 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  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  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 16  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
M  END
>  <Mol_ID> (160)
1510

>  <Formula> (160)
C17H18N6

>  <MolWeight> (160)
306.36502

>  <Cat> (160)
S1378

>  <Name> (160)
Ruxolitinib (INCB018424)

>  <Synonyms> (160)
INCB018424

>  <Target> (160)
Apoptosis related,Autophagy,JAK,Mitophagy

>  <Form> (160)
free base

>  <CAS> (160)
941678-49-5

>  <URL> (160)
http://selleckchem.com/products/INCB18424.html

$$$$
PF-2341066.cdx
csChFnd80/03292411102D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.0957    4.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0957    4.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102    3.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5247    4.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5247    4.9430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102    5.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367    3.7069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102    2.8833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0982    2.4722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0982    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0982    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8126    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8126    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    1.6486    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5247    1.6486    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5247    0.0014    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837    5.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974    6.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905    6.3460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779    5.6316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6300    5.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561    7.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    7.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054    8.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849    8.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3355    7.1834    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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 14 18  1  0  0  0  0
 19 20  2  0  0  0  0
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M  END
>  <Mol_ID> (161)
1523

>  <Formula> (161)
C21H22Cl2FN5O

>  <MolWeight> (161)
450.3366832

>  <Cat> (161)
S1068

>  <Name> (161)
Crizotinib (PF-02341066)

>  <Synonyms> (161)
PF-02341066

>  <Target> (161)
ALK,Autophagy,c-Met,ROS1

>  <Form> (161)
free base

>  <CAS> (161)
877399-52-5

>  <URL> (161)
http://selleckchem.com/products/PF-2341066.html

$$$$
Gossypol-a ceticacid.cdx
csChFnd80/03292411102D

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    3.6289    6.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (162)
1531

>  <Formula> (162)
C32H34O10

>  <MolWeight> (162)
578.60636

>  <Cat> (162)
S2303

>  <Name> (162)
Gossypol Acetate

>  <Synonyms> (162)
Gossypol Acetic acid, Pogosin, AT101

>  <Target> (162)
Dehydrogenase

>  <Form> (162)
Acetate

>  <CAS> (162)
12542-36-8

>  <URL> (162)
https://www.selleckchem.com/products/gossypol-acetate.html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/03292411102D

 41 42  0  0  0  0  0  0  0  0999 V2000
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    7.0302    7.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3872    7.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7508    9.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574   10.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004    9.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031    9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4453    8.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307    7.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4353    7.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737    6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0101    5.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    4.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    4.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7241    6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    8.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    9.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    8.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (163)
1537

>  <Formula> (163)
C32H37NO8

>  <MolWeight> (163)
563.63808

>  <Cat> (163)
S1238

>  <Name> (163)
Tamoxifen (ICI 46474)

>  <Synonyms> (163)
ICI 46474, (Z)-Tamoxifen, trans-Tamoxifen

>  <Target> (163)
Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,ATPase,Autophagy,Estrogen/progestogen Receptor,HSP (HSP90)

>  <Form> (163)
Free Base

>  <CAS> (163)
10540-29-1

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

$$$$
6-Benzylaminopurine.cdx
csChFnd80/03292411102D

 17 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  6  1  1  0  0  0  0
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (164)
1544

>  <Formula> (164)
C12H11N5

>  <MolWeight> (164)
225.24924

>  <Cat> (164)
S4511

>  <Name> (164)
6-Benzylaminopurine

>  <Synonyms> (164)
N/A

>  <Target> (164)
ROS

>  <Form> (164)
free base

>  <CAS> (164)
1214-39-7

>  <URL> (164)
http://selleckchem.com/products/6-benzylaminopurine.html

$$$$
Pentamidine isethionate.cdx
csChFnd80/03292411102D

 39 38  0  0  0  0  0  0  0  0999 V2000
    2.4249    9.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3495    9.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    7.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    6.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9952    7.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9952    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    9.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    6.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    5.5344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4201    7.6344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562    0.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728    1.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853    0.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6977    1.2856    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9143    1.9880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9977    2.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3977    0.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9830    0.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1996    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4121    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6245    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.8412    1.9149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9245    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3245    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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  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  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  2  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
 36 38  2  0  0  0  0
 36 39  2  0  0  0  0
M  END
>  <Mol_ID> (165)
1550

>  <Formula> (165)
C23H36N4O10S2

>  <MolWeight> (165)
592.68274

>  <Cat> (165)
S4007

>  <Name> (165)
Pentamidine isethionate

>  <Synonyms> (165)
N/A

>  <Target> (165)
phosphatase

>  <Form> (165)
isethionate

>  <CAS> (165)
140-64-7

>  <URL> (165)
http://selleckchem.com/products/pentamidine-isethionate.html

$$$$
Esomeprazole sodium.cdx
csChFnd80/03292411102D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    3.5921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    2.4595    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    9.0884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884    1.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1884    2.4553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5884    2.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5884    4.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1884    4.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4908    6.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2860    6.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6860    6.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6836    3.6677    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
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
>  <Mol_ID> (166)
1551

>  <Formula> (166)
C17H18N3NaO3S

>  <MolWeight> (166)
367.39789

>  <Cat> (166)
S2233

>  <Name> (166)
Esomeprazole sodium

>  <Synonyms> (166)
(S)-Omeprazole sodium, (-)-Omeprazole sodium

>  <Target> (166)
ATPase

>  <Form> (166)
Sodium salt

>  <CAS> (166)
161796-78-7

>  <URL> (166)
http://selleckchem.com/products/esomeprazole-sodium.html

$$$$
NEXIUM (esomeprazole magnesium).cdx
csChFnd80/03292411102D

 49 52  0  0  0  0  0  0  0  0999 V2000
    2.4165    6.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8016    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    8.4660    4.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6123    2.7117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9818    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7450    4.6735    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   10.6818    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0818    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7818    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0818    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7793    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1745    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1248    7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1248    6.0412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3372    5.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5497    6.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5497    7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3372    8.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7579    8.1388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9661    7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7579    5.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3372    9.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9166    8.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7083    7.4412    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
   12.5001    8.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7083    6.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3538    9.5311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9844    9.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2844    8.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2212    7.5694    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   10.2844   11.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8844   11.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1844    9.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8844    8.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1868   12.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7868   12.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5731    6.2454    0.0000 Mg  0  2  0  0  0  0  0  0  0  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
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 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 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  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
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 30 34  1  0  0  0  0
 25 35  1  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 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 37  1  0  0  0  0
 40 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 41  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Mol_ID> (167)
1552

>  <Formula> (167)
C34H36MgN6O6S2

>  <MolWeight> (167)
713.12124

>  <Cat> (167)
S1743

>  <Name> (167)
Esomeprazole magnesium

>  <Synonyms> (167)
NEXIUM

>  <Target> (167)
ATPase,Proton Pump

>  <Form> (167)
Magnesium salt

>  <CAS> (167)
161973-10-0

>  <URL> (167)
http://selleckchem.com/products/nexium-esomeprazole-magnesium.html

$$$$
Pantoprazole sodium.cdx
csChFnd80/03292411102D

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.1061    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061    1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    3.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055    3.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    1.3806    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    4.9055    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2406    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6358    2.5289    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4788    3.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497    3.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7384    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9565    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    1.8346    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4390    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4390    0.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8211    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6864    3.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8211    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5413    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5673    3.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4066    4.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    3.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1140    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (168)
1570

>  <Formula> (168)
C16H14F2N3NaO4S

>  <MolWeight> (168)
405.3516364

>  <Cat> (168)
S4538

>  <Name> (168)
Pantoprazole sodium

>  <Synonyms> (168)
SKF96022 sodium, BY-1023 sodium

>  <Target> (168)
ATPase,Proton Pump

>  <Form> (168)
Free Base

>  <CAS> (168)
138786-67-1

>  <URL> (168)
http://selleckchem.com/products/pantoprazole-sodium.html

$$$$
Salicylic acid.cdx
csChFnd80/03292411102D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (169)
1571

>  <Formula> (169)
C7H6O3

>  <MolWeight> (169)
138.12074

>  <Cat> (169)
S4539

>  <Name> (169)
Salicylic acid

>  <Synonyms> (169)
2-Hydroxybenzoic acid

>  <Target> (169)
COX

>  <Form> (169)
free base

>  <CAS> (169)
69-72-7

>  <URL> (169)
http://selleckchem.com/products/salicylic-acid.html

$$$$
S4630 Diazoxide.cdx
csChFnd80/03292411102D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6503    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    4.0923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    1.3267    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    1.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    2.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1537    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6436    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3039    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (170)
1603

>  <Formula> (170)
C8H7ClN2O2S

>  <MolWeight> (170)
230.67138

>  <Cat> (170)
S4630

>  <Name> (170)
Diazoxide

>  <Synonyms> (170)
Sch-6783, SRG-95213, Proglycem

>  <Target> (170)
ADC Cytotoxin,Potassium Channel

>  <Form> (170)
free base

>  <CAS> (170)
364-98-7

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

$$$$
S4612 Dapson.cdx
csChFnd80/03292411102D

 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
    5.5931    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931    2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935    0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.6949    0.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    2.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0772    2.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0945    0.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    1.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7861    1.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1861    1.4836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  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
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (171)
1610

>  <Formula> (171)
C12H12N2O2S

>  <MolWeight> (171)
248.30088

>  <Cat> (171)
S4612

>  <Name> (171)
Dapson

>  <Synonyms> (171)
Dapsone, 4,4¡ä-Diaminodiphenyl sulfone, 4,4¡ä-Sulfonyldianiline, 4-Aminophenyl sulfone, Bis(4-aminophenyl) sulfone, DDS

>  <Target> (171)
Antibiotics

>  <Form> (171)
free base

>  <CAS> (171)
80-08-0

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

$$$$
S4603 Gallic acid.cdx
csChFnd80/03292411102D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 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 11  1  0  0  0  0
  6  9  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (172)
1613

>  <Formula> (172)
C7H6O5

>  <MolWeight> (172)
170.11954

>  <Cat> (172)
S4603

>  <Name> (172)
Gallic acid

>  <Synonyms> (172)
3,4,5-Trihydroxybenzoic acid, Gallate, Benzoic acid

>  <Target> (172)
ROS

>  <Form> (172)
free base

>  <CAS> (172)
149-91-7

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

$$$$
S4601 5-Chloro-8-hydroxy-7-iodoquinoline.cdx
csChFnd80/03292411102D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (173)
1651

>  <Formula> (173)
C9H5ClINO

>  <MolWeight> (173)
305.49957

>  <Cat> (173)
S4601

>  <Name> (173)
Clioquinol

>  <Synonyms> (173)
Iodochlorhydroxyquin, Chinoform

>  <Target> (173)
Fungal

>  <Form> (173)
free base

>  <CAS> (173)
130-26-7

>  <URL> (173)
http://selleckchem.com/products/5-chloro-8-hydroxy-7-iodoquinoline.html

$$$$
Atazanavir.cdx
csChFnd80/03292411102D

 51 53  0  0  0  0  0  0  0  0999 V2000
    1.2167    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9073    0.0000 C   0  0  2  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
    7.2831    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7079    4.9073    0.0000 C   0  0  2  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
   12.1328    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.7073    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
    9.7079    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.2073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5577    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    8.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559    7.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725    8.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725    9.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559   10.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    9.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3268    7.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   10.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016    9.6011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   10.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   11.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016   12.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   11.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.1073    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
   15.7701    1.4073    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10 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
 11 25  1  1  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 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
 32 34  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 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 35 41  1  0  0  0  0
 13 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 42  1  0  0  0  0
 28 48  1  1  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
M  END
>  <Mol_ID> (174)
1660

>  <Formula> (174)
C38H52N6O7

>  <MolWeight> (174)
704.85548

>  <Cat> (174)
S4662

>  <Name> (174)
Atazanavir

>  <Synonyms> (174)
Latazanavir, Zrivada, Reyataz, BMS-232632

>  <Target> (174)
HIV Protease,P450 (e.g. CYP17),P-gp

>  <Form> (174)
free base

>  <CAS> (174)
198904-31-3

>  <URL> (174)
http://selleckchem.com/products/atazanavir-reyataz.html

$$$$
TH-302.cdx
csChFnd80/03292411102D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.4963    6.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4963    5.3769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    4.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    3.2225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963    3.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    4.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    4.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9926    4.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3194    4.4827    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    4.9851    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0515    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7467    6.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    5.1827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3194    5.8827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3094    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7443    4.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9525    5.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1607    4.4827    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.3094    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5176    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5176    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  2  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (175)
1665

>  <Formula> (175)
C9H16Br2N5O4P

>  <MolWeight> (175)
449.036201

>  <Cat> (175)
S2757

>  <Name> (175)
Evofosfamide (TH-302)

>  <Synonyms> (175)
Evofosfamide

>  <Target> (175)
Others

>  <Form> (175)
free base

>  <CAS> (175)
918633-87-1

>  <URL> (175)
http://selleckchem.com/products/th-302.html

$$$$
S4717 Isatin.cdx
csChFnd80/03292411102D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.7604    0.2731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5808    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9808    1.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554    2.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850    3.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (176)
1671

>  <Formula> (176)
C8H5NO2

>  <MolWeight> (176)
147.1308

>  <Cat> (176)
S4717

>  <Name> (176)
Isatin

>  <Synonyms> (176)
2,3-Indolinedione

>  <Target> (176)
MAO

>  <Form> (176)
free base

>  <CAS> (176)
91-56-5

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

$$$$
Pantoprazole.cdx
csChFnd80/03292411102D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810    1.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2039    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810    3.5533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8182    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.7255    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    2.4207    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   10.2966    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2966    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6966    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7966    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4966    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7966    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6991    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4942    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8942    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (177)
1679

>  <Formula> (177)
C16H15F2N3O4S

>  <MolWeight> (177)
383.3698064

>  <Cat> (177)
S2105

>  <Name> (177)
Pantoprazole

>  <Synonyms> (177)
SKFSKF96022, BY-1023

>  <Target> (177)
ATPase,Proton Pump

>  <Form> (177)
free base

>  <CAS> (177)
102625-70-7

>  <URL> (177)
http://selleckchem.com/products/pantoprazole-protonix.html

$$$$
S4701 2-Deoxy-D-glucose.cdx
csChFnd80/03292411102D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1000    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  1  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
    4.2000    2.4249    0.0000 C   0  0  3  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
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  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
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (178)
1680

>  <Formula> (178)
C6H12O5

>  <MolWeight> (178)
164.15648

>  <Cat> (178)
S4701

>  <Name> (178)
2-Deoxy-D-glucose (2-DG)

>  <Synonyms> (178)
2-deoxyglucose, NSC 15193, 2-Deoxy-D-arabino-hexose, D-Arabino-2-deoxyhexose

>  <Target> (178)
Apoptosis related,Carbohydrate Metabolism,HSV

>  <Form> (178)
free base

>  <CAS> (178)
154-17-6

>  <URL> (178)
http://selleckchem.com/products/2-deoxy-d-glucose.html

$$$$
S4723 (-)Epicatechin.cdx
csChFnd80/03292411102D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
    6.0622    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    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    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
    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
    3.6373    5.6000    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
    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
    2.4249    6.3000    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
   10.9119    1.4000    0.0000 O   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
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (179)
1682

>  <Formula> (179)
C15H14O6

>  <MolWeight> (179)
290.26806

>  <Cat> (179)
S4723

>  <Name> (179)
(-)Epicatechin

>  <Synonyms> (179)
L-Epicatechin, (-)-Epicatechol

>  <Target> (179)
Antioxidant

>  <Form> (179)
free base

>  <CAS> (179)
490-46-0

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

$$$$
S4746 (20S)-Protopanaxadiol.cdx
csChFnd80/03292411102D

 36 39  0  0  0  0  0  0  0  0999 V2000
    6.0821    3.4730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3033    4.1581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8908    4.1581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0821    2.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0821    4.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3033    5.5581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6198    3.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3033    2.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    3.4730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8908    5.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6198    6.0168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0821    6.2548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4657    4.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    2.0611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.0011    7.3214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4484    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3354    7.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4985    5.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0875    4.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8329    6.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    2.9488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3033    6.9698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    0.5422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3642    8.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9822    8.3394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  1  0  0  0
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  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
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  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 30  1  6  0  0  0
  4 11  1  0  0  0  0
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  9 16  1  0  0  0  0
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 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 14  1  1  0  0  0
 13 19  1  1  0  0  0
 15 20  1  0  0  0  0
 15 32  1  6  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  1  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
>  <Mol_ID> (180)
1693

>  <Formula> (180)
C30H52O3

>  <MolWeight> (180)
460.73208

>  <Cat> (180)
S4746

>  <Name> (180)
(20S)-Protopanaxadiol

>  <Synonyms> (180)
20-Epiprotopanaxadiol

>  <Target> (180)
P-gp

>  <Form> (180)
free base

>  <CAS> (180)
30636-90-9

>  <URL> (180)
http://selleckchem.com/products/20s-protopanaxadiol.html

$$$$
S4753  Ganoderic acid A.cdx
csChFnd80/03292411102D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.2939    3.5537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0590    2.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2939    4.9232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6361    3.0990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8882    3.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590    1.4253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6282    5.3390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1020    5.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4413    4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    2.8132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8882    4.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650    0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0592    6.6709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6697    1.4162    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4310    3.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0693    7.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    2.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930    1.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    4.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4315    2.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4204    6.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3847    5.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7458    6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9878    4.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    5.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0591    1.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2710    0.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7098    5.2966    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3130    3.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0705    5.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4672    6.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0344    4.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 14  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 19  1  0  0  0  0
 19 20  2  0  0  0  0
 17 21  1  1  0  0  0
 17 22  1  6  0  0  0
 10 23  1  1  0  0  0
  1 24  1  6  0  0  0
  3 25  1  1  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 11 30  2  0  0  0  0
  4 31  1  6  0  0  0
  6 32  1  1  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (181)
1709

>  <Formula> (181)
C30H44O7

>  <MolWeight> (181)
516.66616

>  <Cat> (181)
S4753

>  <Name> (181)
Ganoderic acid A

>  <Synonyms> (181)
N/A

>  <Target> (181)
Immunology & Inflammation related

>  <Form> (181)
free base

>  <CAS> (181)
81907-62-2

>  <URL> (181)
http://selleckchem.com/products/ganoderic-acid-a.html

$$$$
S3612 Rosmarinic acid.cdx
csChFnd80/03292411102D

 26 27  0  0  0  0  0  0  0  0999 V2000
   10.9118    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1346    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.1905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3366    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5501    2.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5549    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9906    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
  5  2  1  1  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  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
 16 18  2  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  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (182)
1714

>  <Formula> (182)
C18H16O8

>  <MolWeight> (182)
360.31484

>  <Cat> (182)
S3612

>  <Name> (182)
Rosmarinic acid

>  <Synonyms> (182)
Rosemary acid

>  <Target> (182)
Complement System,I¦ÊB/IKK

>  <Form> (182)
free base

>  <CAS> (182)
20283-92-5

>  <URL> (182)
http://selleckchem.com/products/rosmarinic-acid.html

$$$$
S3616 Asiaticoside.cdx
csChFnd80/03292411102D

 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
   11.8879   13.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1895   13.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0965   15.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4433   14.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6611   16.4799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6611   12.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3940   12.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2955   14.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0965   16.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4433   12.9846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2257   15.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8879   17.1864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3875   17.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9012   10.9398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.4433   11.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0079   14.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8879   18.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5439   10.9398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5893    9.7498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0079   13.0128    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2257   10.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1420   13.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8656    9.7498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9012    8.5975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9462    9.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7994   12.3062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0079   10.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5085    9.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5439    8.5975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6169    7.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3548   10.9120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8661    8.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0814   12.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4222    7.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5725    7.7434    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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 41 37  1  1  0  0  0
 39 42  1  0  0  0  0
 39 43  1  1  0  0  0
 40 44  1  6  0  0  0
 40 42  1  0  0  0  0
 41 45  1  0  0  0  0
 41 46  1  0  0  0  0
 42 47  1  1  0  0  0
 45 48  1  0  0  0  0
 46 49  1  0  0  0  0
 46 50  1  6  0  0  0
 48 51  1  0  0  0  0
 48 52  1  1  0  0  0
 49 53  1  1  0  0  0
 49 51  1  0  0  0  0
 51 54  1  6  0  0  0
 55 54  1  1  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  6  0  0  0
 57 60  1  0  0  0  0
 58 61  1  0  0  0  0
 58 62  1  6  0  0  0
 60 63  1  1  0  0  0
 60 61  1  0  0  0  0
 61 64  1  1  0  0  0
 39 68  1  6  0  0  0
 68 69  1  0  0  0  0
 52 70  1  0  0  0  0
M  END
>  <Mol_ID> (183)
1727

>  <Formula> (183)
C48H78O19

>  <MolWeight> (183)
959.12152

>  <Cat> (183)
S3616

>  <Name> (183)
Asiaticoside

>  <Synonyms> (183)
Ba 2742, BRN0078195, CCRIS8995, NSC166062, Emdecassol,Madecassol

>  <Target> (183)
ROS

>  <Form> (183)
free base

>  <CAS> (183)
16830-15-2

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

$$$$
S3630 Methyl Vanillate.cdx
csChFnd80/03292411102D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6085    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    2.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    4.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    4.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0326    4.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    6.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    0.7047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    4.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (184)
1735

>  <Formula> (184)
C9H10O4

>  <MolWeight> (184)
182.1733

>  <Cat> (184)
S3630

>  <Name> (184)
Methyl Vanillate

>  <Synonyms> (184)
N/A

>  <Target> (184)
Wnt/beta-catenin

>  <Form> (184)
free base

>  <CAS> (184)
3943-74-6

>  <URL> (184)
http://selleckchem.com/products/methyl-vanillate.html

$$$$
S3652 3-Nitropropionic acid.cdx
csChFnd80/03292411102D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (185)
1751

>  <Formula> (185)
C3H5NO4

>  <MolWeight> (185)
119.0761

>  <Cat> (185)
S3652

>  <Name> (185)
3-Nitropropionic acid

>  <Synonyms> (185)
¦Â-Nitropropionic Acid, 3-NP

>  <Target> (185)
Dehydrogenase

>  <Form> (185)
free base

>  <CAS> (185)
504-88-1

>  <URL> (185)
http://selleckchem.com/products/3-nitropropionic-acid.html

$$$$
S3665 Trolox.cdx
csChFnd80/03292411102D

 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> (186)
1755

>  <Formula> (186)
C14H18O4

>  <MolWeight> (186)
250.29032

>  <Cat> (186)
S3665

>  <Name> (186)
Trolox

>  <Synonyms> (186)
N/A

>  <Target> (186)
Vitamin

>  <Form> (186)
free base

>  <CAS> (186)
53188-07-1

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

$$$$
S3660 Uniconazole.cdx
csChFnd80/03292411102D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6377    6.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    7.7003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349    9.8551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7592    8.5159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    5.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    5.6002    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4939    8.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348    9.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    4.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    1.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0589    3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  2  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  4  2  0  0  0  0
 10  5  1  0  0  0  0
  9  6  1  0  0  0  0
 11  6  1  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 13 12  1  0  0  0  0
 12 17  2  0  0  0  0
 17 14  1  0  0  0  0
 16 15  2  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <Mol_ID> (187)
1757

>  <Formula> (187)
C15H18ClN3O

>  <MolWeight> (187)
291.77592

>  <Cat> (187)
S3660

>  <Name> (187)
Uniconazole (S 3307D)

>  <Synonyms> (187)
XE 1019D

>  <Target> (187)
P450 (e.g. CYP17)

>  <Form> (187)
free base

>  <CAS> (187)
83657-22-1

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

$$$$
S3690 Pargyline (hydrochloride).cdx
csChFnd80/03292411102D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4200    3.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    4.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    2.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    3.4777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585    4.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2708    0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
>  <Mol_ID> (188)
1758

>  <Formula> (188)
C11H14ClN

>  <MolWeight> (188)
195.68856

>  <Cat> (188)
S3690

>  <Name> (188)
Pargyline hydrochloride

>  <Synonyms> (188)
Pargylamine hydrochloride

>  <Target> (188)
MAO

>  <Form> (188)
hydrochloride

>  <CAS> (188)
306-07-0

>  <URL> (188)
http://selleckchem.com/products/pargyline-hydrochloride.html

$$$$
S3658 O6-Benzylguanine.cdx
csChFnd80/03292411102D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.6598    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    2.5247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.0869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    4.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    0.2725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7737    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    4.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    6.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    6.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    6.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    8.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    8.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    9.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (189)
1782

>  <Formula> (189)
C12H11N5O

>  <MolWeight> (189)
241.24864

>  <Cat> (189)
S3658

>  <Name> (189)
O6-Benzylguanine

>  <Synonyms> (189)
O6-BG

>  <Target> (189)
DNA alkylator

>  <Form> (189)
free base

>  <CAS> (189)
19916-73-5

>  <URL> (189)
http://selleckchem.com/products/o6-benzylguanine.html

$$$$
S3695 Cystamine dihydrochloride.cdx
csChFnd80/03292411102D

 10  7  0  0  0  0  0  0  0  0999 V2000
    5.3463    0.7971    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5159    0.0626    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7480    0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    0.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846    0.1984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1776    0.6649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.8646    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8646    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (190)
1786

>  <Formula> (190)
C4H14Cl2N2S2

>  <MolWeight> (190)
225.20336

>  <Cat> (190)
S3695

>  <Name> (190)
Cystamine dihydrochloride

>  <Synonyms> (190)
Decarboxycystine dihydrochloride, 2-Aminoethyl disulfide dihydrochloride, 2,2'-Dithiobisethanamine dihydrochloride

>  <Target> (190)
Anti-infection

>  <Form> (190)
dihydrochloride

>  <CAS> (190)
56-17-7

>  <URL> (190)
http://selleckchem.com/products/cystamine-dihydrochloride.html

$$$$
S3722 Isavuconazole.cdx
csChFnd80/03292411102D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.3607    6.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859    4.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040    3.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    3.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5717    5.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7536    6.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929    4.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6672    6.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0379    6.2478    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9672    5.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8971    4.2908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1769    4.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3894    4.1523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5996    4.8510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9003    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3894    2.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3003    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7003    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4003    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7003    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3003    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6003    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6003    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4003    4.8497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8120    5.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2837    8.7904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0713    9.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0309    8.5536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6003    7.2746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9927    7.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  3  0  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
  9 11  2  0  0  0  0
 12 13  2  0  0  0  0
 13 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 11  5  1  0  0  0  0
 14 17  1  1  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  2  0  0  0  0
 22 24  1  0  0  0  0
 19 25  1  0  0  0  0
 15 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 16 30  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 31 27  2  0  0  0  0
M  END
>  <Mol_ID> (191)
1795

>  <Formula> (191)
C22H17F2N5OS

>  <MolWeight> (191)
437.4650864

>  <Cat> (191)
S3722

>  <Name> (191)
Isavuconazole

>  <Synonyms> (191)
BAL-4815, RO-0094815

>  <Target> (191)
Fungal

>  <Form> (191)
free base

>  <CAS> (191)
241479-67-4

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

$$$$
S3694 Glucosamine (hydrochloride).cdx
csChFnd80/03292411102D

 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> (192)
1810

>  <Formula> (192)
C6H14ClNO5

>  <MolWeight> (192)
215.63206

>  <Cat> (192)
S3694

>  <Name> (192)
Glucosamine hydrochloride

>  <Synonyms> (192)
2-Amino-2-deoxy-glucose HCl, Chitosamine HCl

>  <Target> (192)
Others

>  <Form> (192)
hydrochloride

>  <CAS> (192)
66-84-2

>  <URL> (192)
http://selleckchem.com/products/glucosamine-hydrochloride.html

$$$$
S3628 BHQ.cdx
csChFnd80/03292411102D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    2.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146    1.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    1.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8238    3.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362    4.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2569    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2569    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
>  <Mol_ID> (193)
1815

>  <Formula> (193)
C14H22O2

>  <MolWeight> (193)
222.32328

>  <Cat> (193)
S3628

>  <Name> (193)
BHQ

>  <Synonyms> (193)
2,5-di-t-butyl-1,4-benzohydroquinone

>  <Target> (193)
ADC Cytotoxin,ATPase

>  <Form> (193)
free base

>  <CAS> (193)
88-58-4

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

$$$$
S3729 Iron sucrose.cdx
csChFnd80/03292411102D

 44 39  0  0  0  0  0  0  0  0999 V2000
   10.7681   12.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9806   11.3178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5557   11.3178    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.7681   13.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1930   12.0178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9806    9.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4054   11.3178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1930   13.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4054    9.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6179   12.0178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8303   11.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6179   13.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0428   12.0178    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.8303    9.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8228    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0352    6.2300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6103    6.2300    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.8228    8.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2476    6.9300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0352    4.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4601    6.2300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2476    8.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4601    4.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6725    6.9300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8849    6.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6725    8.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0974    6.9300    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.8849    4.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8724    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0848    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6599    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.8724    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2972    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0848    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5097    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2972    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5097    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7221    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9345    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7221    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1470    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9345    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   28.7298    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    0.0000   28.7298    0.0000 Fe  0  1  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  6  0  0  0
  5  7  1  0  0  0  0
  5  8  1  1  0  0  0
  7  9  1  1  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 15 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
 16 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 21 23  1  1  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  1  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  6  0  0  0
 33 35  1  0  0  0  0
 33 36  1  1  0  0  0
 35 37  1  1  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  1  0  0  0
 39 41  1  0  0  0  0
 39 42  2  0  0  0  0
M  END
>  <Mol_ID> (194)
1818

>  <Formula> (194)
C18H24Fe2O24

>  <MolWeight> (194)
736.05876

>  <Cat> (194)
S3729

>  <Name> (194)
Iron sucrose

>  <Synonyms> (194)
Iron saccharate, Sucroferric oxyhydroxide

>  <Target> (194)
Others

>  <Form> (194)
Iron saccharate

>  <CAS> (194)
8047-67-4

>  <URL> (194)
http://selleckchem.com/products/iron-sucrose.html

$$$$
Rotenone.cdx
csChFnd80/03292411102D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    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
    7.2704    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9951    0.0000 O   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
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    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
    8.4828    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852    7.2851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0496    8.5325    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6669    8.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6830    9.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0762    9.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9232   10.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  3  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  9  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 18  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 26  2  0  0  0  0
 20 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  5 30  1  6  0  0  0
  4 31  1  6  0  0  0
M  END
>  <Mol_ID> (195)
1819

>  <Formula> (195)
C23H22O6

>  <MolWeight> (195)
394.41718

>  <Cat> (195)
S2348

>  <Name> (195)
Rotenone (Barbasco)

>  <Synonyms> (195)
Barbasco, Dactinol, Paraderil, Rotenon, Rotocide

>  <Target> (195)
Apoptosis related,Mitochondrial Metabolism,Mitophagy,NADPH-oxidase,ROS

>  <Form> (195)
free base

>  <CAS> (195)
83-79-4

>  <URL> (195)
http://selleckchem.com/products/rotenone-barbasco.html

$$$$
S3666 Ilaprazole.cdx
csChFnd80/03292411102D

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.8497    1.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492    3.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6375    1.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1813    1.2906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1806    3.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248    1.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0038    2.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4038    2.4240    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   10.1042    1.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1034    3.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5042    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2038    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2046    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6038    2.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5034    3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6046    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3042    1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3034    3.6380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7034    3.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159    3.8193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0691    5.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996    5.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    3.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 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  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 22  1  0  0  0  0
M  END
>  <Mol_ID> (196)
1826

>  <Formula> (196)
C19H18N4O2S

>  <MolWeight> (196)
366.43682

>  <Cat> (196)
S3666

>  <Name> (196)
Ilaprazole

>  <Synonyms> (196)
IY-81149

>  <Target> (196)
ATPase,Proton Pump

>  <Form> (196)
free base

>  <CAS> (196)
172152-36-2

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

$$$$
S3643 Amitraz.cdx
csChFnd80/03292411102D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6464    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    2.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8599    2.8247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    2.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    4.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    0.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841    2.8252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4963    2.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    2.8253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9209    2.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1252    2.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9209    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265    2.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1252    4.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1391    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265    0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5613    0.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (197)
1828

>  <Formula> (197)
C19H23N3

>  <MolWeight> (197)
293.40602

>  <Cat> (197)
S3643

>  <Name> (197)
Amitraz

>  <Synonyms> (197)
NSC 324552

>  <Target> (197)
Adrenergic Receptor

>  <Form> (197)
free base

>  <CAS> (197)
33089-61-1

>  <URL> (197)
http://selleckchem.com/products/amitraz.html

$$$$
S3654 Tauroursodeoxycholic Acid.cdx
csChFnd80/03292411102D

 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> (198)
1832

>  <Formula> (198)
C26H45NO6S

>  <MolWeight> (198)
499.7036

>  <Cat> (198)
S3654

>  <Name> (198)
Tauroursodeoxycholic Acid (TUDCA)

>  <Synonyms> (198)
N/A

>  <Target> (198)
Mitochondrial Metabolism

>  <Form> (198)
free base

>  <CAS> (198)
14605-22-2

>  <URL> (198)
http://selleckchem.com/products/tauroursodeoxycholic-acid.html

$$$$
S3941 Pinocembrin.cdx
csChFnd80/03292411102D

 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> (199)
1836

>  <Formula> (199)
C15H12O4

>  <MolWeight> (199)
256.25338

>  <Cat> (199)
S3941

>  <Name> (199)
Pinocembrin

>  <Synonyms> (199)
Dihydrochrysin, Galangin flavanone, 5,7-Dihydroxyflavanone

>  <Target> (199)
ADC Cytotoxin,Anti-infection

>  <Form> (199)
free base

>  <CAS> (199)
480-39-7

>  <URL> (199)
http://selleckchem.com/products/pinocembrin.html

$$$$
S3981 Sinapinic Acid.cdx
csChFnd80/03292411102D

 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> (200)
1838

>  <Formula> (200)
C11H12O5

>  <MolWeight> (200)
224.20998

>  <Cat> (200)
S3981

>  <Name> (200)
Sinapinic Acid

>  <Synonyms> (200)
Sinapic acid

>  <Target> (200)
ACE,HDAC

>  <Form> (200)
free base

>  <CAS> (200)
530-59-6

>  <URL> (200)
http://selleckchem.com/products/sinapinic-acid.html

$$$$
S3839 1-Deoxynojirimycin.cdx
csChFnd80/03292411102D

 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> (201)
1844

>  <Formula> (201)
C6H13NO4

>  <MolWeight> (201)
163.17172

>  <Cat> (201)
S3839

>  <Name> (201)
1-Deoxynojirimycin

>  <Synonyms> (201)
duvoglustat, moranolin

>  <Target> (201)
Carbohydrate Metabolism

>  <Form> (201)
free base

>  <CAS> (201)
19130-96-2

>  <URL> (201)
http://selleckchem.com/products/1-deoxynojirimycin.html

$$$$
S3815 Mogroside V.cdx
csChFnd80/03292411102D

 91 99  0  0  0  0  0  0  0  0999 V2000
   14.3261    3.5449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1333    4.2652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5640    4.1641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2701    2.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8955    3.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1557    5.6495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0882    3.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6091    5.5706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8470    3.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5190    2.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0318    1.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8503    2.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6576    4.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4272    6.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9966    6.3474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9259    6.0210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6651    7.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7473    4.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5785    1.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3971    3.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3420    7.2589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3632    2.2509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1077    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0385    0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7150    7.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4079    8.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1589    1.6318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5814    6.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0111    2.3071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.8868    6.7859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0677    3.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7733    1.6883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2132    8.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8323    5.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.9334    4.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1939    6.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9207    4.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6365    3.7366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4212    1.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5494   10.4098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8615    8.6994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8393    6.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9160    9.6110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7926    7.3825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.2069    9.6895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2423   10.9724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.9979   12.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6331    9.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0629    8.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4535    6.9886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.0156    8.3279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5799   10.1846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2522   11.9179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8211   10.7248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0273    9.7345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3394    7.9001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2285    5.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1520    7.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.7166    9.2956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.7937   11.4676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5272   10.4098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5871    9.3182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3763   11.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5363    7.9001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.0059    6.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0782    9.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3905   11.3775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1333    8.9693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4954   10.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3520   12.1203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.9512    5.1095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0515   10.8488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7940    8.5528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1234    8.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7362    9.4643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9597   11.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5240    7.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3632    9.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6769   11.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3486    4.7041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9179    4.9744    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 90  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
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 85 88  1  6  0  0  0
 86 89  1  0  0  0  0
M  END
>  <Mol_ID> (202)
1846

>  <Formula> (202)
C60H102O29

>  <MolWeight> (202)
1287.43448

>  <Cat> (202)
S3815

>  <Name> (202)
Mogroside V

>  <Synonyms> (202)
N/A

>  <Target> (202)
Others

>  <Form> (202)
free base

>  <CAS> (202)
88901-36-4

>  <URL> (202)
http://selleckchem.com/products/mogroside-v.html

$$$$
S3817 Harmine hydrochloride.cdx
csChFnd80/03292411102D

 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
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  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
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 10 14  2  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (203)
1847

>  <Formula> (203)
C13H13ClN2O

>  <MolWeight> (203)
248.70812

>  <Cat> (203)
S3817

>  <Name> (203)
Harmine hydrochloride

>  <Synonyms> (203)
Telepathine hydrochloride

>  <Target> (203)
5-HT Receptor,ADC Cytotoxin,DYRK,MAO

>  <Form> (203)
hydrochloride

>  <CAS> (203)
343-27-1

>  <URL> (203)
http://selleckchem.com/products/harmine-hydrochloride.html

$$$$
S3824 Quercitrin.cdx
csChFnd80/03292411102D

 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> (204)
1852

>  <Formula> (204)
C21H20O11

>  <MolWeight> (204)
448.3769

>  <Cat> (204)
S3824

>  <Name> (204)
Quercitrin

>  <Synonyms> (204)
3-rhamnosyl quercetin, Sophoretin, Meletin, Xanthaurine

>  <Target> (204)
Immunology & Inflammation related

>  <Form> (204)
free base

>  <CAS> (204)
522-12-3

>  <URL> (204)
http://selleckchem.com/products/quercitrin.html

$$$$
S3826 Hydroxytyrosol.cdx
csChFnd80/03292411102D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6525    3.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    3.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735    4.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (205)
1854

>  <Formula> (205)
C8H10O3

>  <MolWeight> (205)
154.1632

>  <Cat> (205)
S3826

>  <Name> (205)
Hydroxytyrosol

>  <Synonyms> (205)
3-Hydroxytyrosol; 3,4-dihydroxyphenylethanol; Dihydroxyphenylethanol; 2-(3,4-Di-hydroxyphenyl)-ethanol

>  <Target> (205)
Others

>  <Form> (205)
free base

>  <CAS> (205)
10597-60-1

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

$$$$
S3833 Amentoflavone.cdx
csChFnd80/03292411102D

 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> (206)
1858

>  <Formula> (206)
C30H18O10

>  <MolWeight> (206)
538.45792

>  <Cat> (206)
S3833

>  <Name> (206)
Amentoflavone

>  <Synonyms> (206)
Didemethyl Ginkgetin

>  <Target> (206)
P450 (e.g. CYP17)

>  <Form> (206)
free base

>  <CAS> (206)
1617-53-4

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

$$$$
S3834 Astaxanthin.cdx
csChFnd80/03292411102D

 44 45  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8156    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
    1.2124    1.3156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4156    0.0000 O   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
    0.0000    0.6156    0.0000 O   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
    9.6995    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    5.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1948    6.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2949    4.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    4.8156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.3109    2.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3109    5.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  6  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  1  0  0  0  0
 40 43  2  0  0  0  0
 40 42  1  0  0  0  0
 42 44  1  6  0  0  0
M  END
>  <Mol_ID> (207)
1859

>  <Formula> (207)
C40H52O4

>  <MolWeight> (207)
596.83848

>  <Cat> (207)
S3834

>  <Name> (207)
Astaxanthin

>  <Synonyms> (207)
¦Â-Carotene-4,4'-dione, Trans-Astaxanthin

>  <Target> (207)
PPAR

>  <Form> (207)
free base

>  <CAS> (207)
472-61-7

>  <URL> (207)
http://selleckchem.com/products/astaxanthin.html

$$$$
S3838 Carnosic acid.cdx
csChFnd80/03292411102D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0439    4.2039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8345    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    3.4901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0439    5.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5972    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3594    2.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    4.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8 14  1  0  0  0  0
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 10 17  1  0  0  0  0
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 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> (208)
1862

>  <Formula> (208)
C20H28O4

>  <MolWeight> (208)
332.43392

>  <Cat> (208)
S3838

>  <Name> (208)
Carnosic acid

>  <Synonyms> (208)
Salvin

>  <Target> (208)
ROS

>  <Form> (208)
free base

>  <CAS> (208)
3650-09-7

>  <URL> (208)
http://selleckchem.com/products/carnosic-acid.html

$$$$
S3840 Baohuoside I.cdx
csChFnd80/03292411102D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 25 20  1  0  0  0  0
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 29 34  1  1  0  0  0
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 30 36  1  1  0  0  0
 31 37  1  6  0  0  0
M  END
>  <Mol_ID> (209)
1863

>  <Formula> (209)
C27H30O10

>  <MolWeight> (209)
514.5211

>  <Cat> (209)
S3840

>  <Name> (209)
Baohuoside I

>  <Synonyms> (209)
Icariside II

>  <Target> (209)
ROS

>  <CAS> (209)
113558-15-9

>  <URL> (209)
http://selleckchem.com/products/baohuoside-i.html

$$$$
S3842 Isoquercitrin.cdx
csChFnd80/03292411102D

 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
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    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 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
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 17 18  2  0  0  0  0
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 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
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M  END
>  <Mol_ID> (210)
1865

>  <Formula> (210)
C21H20O12

>  <MolWeight> (210)
464.3763

>  <Cat> (210)
S3842

>  <Name> (210)
Isoquercitrin

>  <Synonyms> (210)
Hirsutrin, 3-Glucosylquercetin, Quercetin 3-o-glucopyranoside

>  <Target> (210)
Wnt/beta-catenin

>  <Form> (210)
free base

>  <CAS> (210)
482-35-9

>  <URL> (210)
http://selleckchem.com/products/isoquercitrin.html

$$$$
S3957 Gamma-Oryzanol.cdx
csChFnd80/03292411102D

 47 52  0  0  0  0  0  0  0  0999 V2000
   14.5413    4.9362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.5490    2.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9058    4.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9624    6.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2988    4.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 13  1  0  0  0  0
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 20 47  1  6  0  0  0
M  END
>  <Mol_ID> (211)
1866

>  <Formula> (211)
C40H58O4

>  <MolWeight> (211)
602.88612

>  <Cat> (211)
S3957

>  <Name> (211)
Gamma-Oryzanol

>  <Synonyms> (211)
N/A

>  <Target> (211)
DNA Methyltransferase

>  <Form> (211)
free base

>  <CAS> (211)
11042-64-1

>  <URL> (211)
http://selleckchem.com/products/gamma-oryzanol.html

$$$$
S3783 Echinacoside.cdx
csChFnd80/03292411102D

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 26 34  1  6  0  0  0
 27 35  1  0  0  0  0
 27 36  2  0  0  0  0
 28 37  1  0  0  0  0
 29 38  1  6  0  0  0
 32 39  1  0  0  0  0
 32 40  1  1  0  0  0
 33 41  1  1  0  0  0
 33 39  1  0  0  0  0
 35 42  2  0  0  0  0
 36 43  1  0  0  0  0
 37 44  2  0  0  0  0
 37 45  1  0  0  0  0
 39 46  1  6  0  0  0
 40 47  1  0  0  0  0
 42 48  1  0  0  0  0
 42 49  1  0  0  0  0
 43 48  2  0  0  0  0
 44 50  1  0  0  0  0
 45 51  2  0  0  0  0
 48 52  1  0  0  0  0
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 51 53  1  0  0  0  0
 53 55  1  0  0  0  0
M  END
>  <Mol_ID> (212)
1882

>  <Formula> (212)
C35H46O20

>  <MolWeight> (212)
786.72774

>  <Cat> (212)
S3783

>  <Name> (212)
Echinacoside

>  <Synonyms> (212)
N/A

>  <Target> (212)
Tyrosinase

>  <Form> (212)
free base

>  <CAS> (212)
82854-37-3

>  <URL> (212)
http://selleckchem.com/products/echinacoside.html

$$$$
S3786 Glabridin.cdx
csChFnd80/03292411102D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.8248    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    4.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    0.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4896    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4896    4.8474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
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  2  5  2  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
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  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
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 10 14  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
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 20 21  2  0  0  0  0
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 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (213)
1884

>  <Formula> (213)
C20H20O4

>  <MolWeight> (213)
324.3704

>  <Cat> (213)
S3786

>  <Name> (213)
Glabridin

>  <Synonyms> (213)
Q-100692, KB-289522, LS-176045

>  <Target> (213)
GABA Receptor,PPAR

>  <Form> (213)
free base

>  <CAS> (213)
59870-68-7

>  <URL> (213)
http://selleckchem.com/products/glabridin.html

$$$$
S3930 Liquiritin.cdx
csChFnd80/03292411102D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.6280    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    3.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0621    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3072    2.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7314    6.3074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7307    3.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5118    1.4150    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
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  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
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 10 12  1  6  0  0  0
 11 13  1  0  0  0  0
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 15 17  2  0  0  0  0
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 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  6  0  0  0
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 23 27  1  1  0  0  0
 24 28  1  1  0  0  0
 24 26  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (214)
1891

>  <Formula> (214)
C21H22O9

>  <MolWeight> (214)
418.39398

>  <Cat> (214)
S3930

>  <Name> (214)
Liquiritin

>  <Synonyms> (214)
Liquiritoside, Liquiritigenin-4'-O-glucoside

>  <Target> (214)
AKR1C

>  <Form> (214)
free base

>  <CAS> (214)
551-15-5

>  <URL> (214)
http://selleckchem.com/products/liquiritin.html

$$$$
S3755 Betaine.cdx
csChFnd80/03292411102D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 N   0  3  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
    0.5124    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (215)
1895

>  <Formula> (215)
C5H11NO2

>  <MolWeight> (215)
117.14634

>  <Cat> (215)
S3755

>  <Name> (215)
Betaine

>  <Synonyms> (215)
trimethylglycine, glycine betaine, lycine, oxyneurine

>  <Target> (215)
Others

>  <Form> (215)
inner salt

>  <CAS> (215)
107-43-7

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

$$$$
S3837 Echinocystic acid.cdx
csChFnd80/03292411102D

 37 41  0  0  0  0  0  0  0  0999 V2000
    9.7780    5.5715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5296    6.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7780    4.1614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9728    6.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9728    4.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3299    5.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5296    7.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5099    3.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9925    7.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1492    3.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0648    5.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956    4.1811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1059    6.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7780    8.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1059    3.5053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.9650    5.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3706    9.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0830    9.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650    4.1811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1059    2.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969    3.4858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9306    1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    2.0755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4826    4.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    4.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    2.0755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5099    4.6805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9846    2.8395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969    0.6459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7680    2.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4729    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4848    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0998    4.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  1  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  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 31  1  1  0  0  0
  3  8  1  0  0  0  0
  3 34  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  6  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 37  1  1  0  0  0
 17 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  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 33  1  6  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 35  1  0  0  0  0
 27 36  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
M  END
>  <Mol_ID> (216)
1897

>  <Formula> (216)
C30H48O4

>  <MolWeight> (216)
472.69972

>  <Cat> (216)
S3837

>  <Name> (216)
Echinocystic acid

>  <Synonyms> (216)
N/A

>  <Target> (216)
Immunology & Inflammation related

>  <Form> (216)
free base

>  <CAS> (216)
510-30-5

>  <URL> (216)
http://selleckchem.com/products/echinocystic-acid.html

$$$$
S3885 Pyrogallol.cdx
csChFnd80/03292411102D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4213    1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    4.2038    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
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (217)
1908

>  <Formula> (217)
C6H6O3

>  <MolWeight> (217)
126.11004

>  <Cat> (217)
S3885

>  <Name> (217)
Pyrogallol

>  <Synonyms> (217)
1,2,3-trihydroxybenzene

>  <Target> (217)
ROS

>  <Form> (217)
free base

>  <CAS> (217)
87-66-1

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

$$$$
S3883 Protopine.cdx
csChFnd80/03292411102D

 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
    8.2177    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9740    3.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7969    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9740    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7945    5.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    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
  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
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 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> (218)
1920

>  <Formula> (218)
C20H19NO5

>  <MolWeight> (218)
353.36856

>  <Cat> (218)
S3883

>  <Name> (218)
Protopine

>  <Synonyms> (218)
Corydinine, Fumarine, Biflorine, Macleyine

>  <Target> (218)
ADC Cytotoxin,Calcium Channel

>  <Form> (218)
free base

>  <CAS> (218)
130-86-9

>  <URL> (218)
http://selleckchem.com/products/protopine.html

$$$$
S3804 Alpha-Mangostin.cdx
csChFnd80/03292411102D

 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
    2.4372    4.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    6.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (219)
1925

>  <Formula> (219)
C24H26O6

>  <MolWeight> (219)
410.45964

>  <Cat> (219)
S3804

>  <Name> (219)
Alpha-Mangostin

>  <Synonyms> (219)
N/A

>  <Target> (219)
Dehydrogenase,STING

>  <Form> (219)
free base

>  <CAS> (219)
6147-11-1

>  <URL> (219)
http://selleckchem.com/products/alpha-mangostin.html

$$$$
S3790 Methyl gallate.cdx
csChFnd80/03292411102D

 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> (220)
1937

>  <Formula> (220)
C8H8O5

>  <MolWeight> (220)
184.14612

>  <Cat> (220)
S3790

>  <Name> (220)
Methyl gallate

>  <Synonyms> (220)
Methylgallate, Gallic acid methyl ester, Gallicin

>  <Target> (220)
Immunology & Inflammation related

>  <Form> (220)
free base

>  <CAS> (220)
99-24-1

>  <URL> (220)
http://selleckchem.com/products/methyl-gallate.html

$$$$
S3791 Succinic acid.cdx
csChFnd80/03292411102D

  8  7  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    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
    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
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <Mol_ID> (221)
1938

>  <Formula> (221)
C4H6O4

>  <MolWeight> (221)
118.08804

>  <Cat> (221)
S3791

>  <Name> (221)
Succinic acid

>  <Synonyms> (221)
1,4-Butandioic Acid, 1,2-Ethanedicarboxylic acid, Amber acid, Asuccin, Butanedioic acid

>  <Target> (221)
Others

>  <Form> (221)
free base

>  <CAS> (221)
110-15-6

>  <URL> (221)
http://selleckchem.com/products/succinic-acid.html

$$$$
S3765 Picroside II.cdx
csChFnd80/03292411102D

 38 42  0  0  0  0  0  0  0  0999 V2000
    7.4409    5.8897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2212    7.0600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0611    6.2926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8450    5.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1992    4.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537    8.1650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0601    7.6958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8484    5.5912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2705    3.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7435    9.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    6.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0931    9.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    7.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    3.4960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0934    8.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4244   11.2277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    4.1932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    2.0847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4342    9.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7564    7.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4198    1.3893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8409    1.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4377    8.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7665    6.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.0956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0012    4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1114    6.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7874    8.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    5.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1165    5.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1142   10.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2286    4.9051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1821    9.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  4  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  6  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  6  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 16 12  1  1  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  6  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  1  0  0  0
 24 30  1  1  0  0  0
 24 28  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 31  2  0  0  0  0
 28 33  1  6  0  0  0
 29 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
  3 37  1  6  0  0  0
  7 38  1  6  0  0  0
M  END
>  <Mol_ID> (222)
1947

>  <Formula> (222)
C23H28O13

>  <MolWeight> (222)
512.46062

>  <Cat> (222)
S3765

>  <Name> (222)
Picroside II

>  <Synonyms> (222)
6-Vanilloylcatalpol, Vanilloyl catalpol

>  <Target> (222)
Immunology & Inflammation related

>  <Form> (222)
free base

>  <CAS> (222)
39012-20-9

>  <URL> (222)
http://selleckchem.com/products/picroside-ii.html

$$$$
S3925 (-)-Epicatechin gallate.cdx
csChFnd80/03292411102D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0625    2.8070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0625    4.1979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2716    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    2.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    4.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    4.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    2.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    4.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    6.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7214    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    6.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    6.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7214    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    2.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    6.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6916    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    8.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9166    0.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    6.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928    9.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    8.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1161    6.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928   10.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1168    9.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  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  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 10  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
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 18  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 21  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (223)
1949

>  <Formula> (223)
C22H18O10

>  <MolWeight> (223)
442.37232

>  <Cat> (223)
S3925

>  <Name> (223)
(-)-Epicatechin gallate

>  <Synonyms> (223)
(?)-ECG, (?)-Epicatechin 3-gallate, (?)-Epicatechin-3-O-gallate

>  <Target> (223)
COX

>  <Form> (223)
free base

>  <CAS> (223)
1257-08-5

>  <URL> (223)
http://selleckchem.com/products/epicatechin-gallate.html

$$$$
BAM 7.cdx
csChFnd80/03292411102D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.1210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    0.6425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    1.8549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6186    4.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    2.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6216    0.9901    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8822    1.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6924    2.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3146    3.2344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6996    3.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0439    3.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0545    4.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7208    5.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3765    6.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3658    5.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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  1  0  0  0  0
 16 12  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 19  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
M  END
>  <Mol_ID> (224)
1997

>  <Formula> (224)
C21H19N5O2S

>  <MolWeight> (224)
405.47286

>  <Cat> (224)
S7105

>  <Name> (224)
BAM7

>  <Synonyms> (224)
N/A

>  <Target> (224)
Bcl-2

>  <Form> (224)
Free Base

>  <CAS> (224)
331244-89-4

>  <URL> (224)
http://selleckchem.com/products/bam7.html

$$$$
AGI5198.cdx
csChFnd80/03292411102D

 34 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  3  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    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.6373    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    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
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M  END
>  <Mol_ID> (225)
2002

>  <Formula> (225)
C27H31FN4O2

>  <MolWeight> (225)
462.5590432

>  <Cat> (225)
S7185

>  <Name> (225)
AGI-5198

>  <Synonyms> (225)
IDH-C35

>  <Target> (225)
Dehydrogenase

>  <Form> (225)
free base

>  <CAS> (225)
1355326-35-0

>  <URL> (225)
http://selleckchem.com/products/agi-5198.html

$$$$
S3924 Ginsenoside Rb1.cdx
csChFnd80/03292411102D

 81 88  0  0  0  0  0  0  0  0999 V2000
   13.1660    8.6148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.3997    9.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9531    6.5103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7197    8.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9841    9.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3997   10.6984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.1717    4.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 16 21  1  0  0  0  0
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 17 21  1  0  0  0  0
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 19 20  1  0  0  0  0
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 29 25  1  1  0  0  0
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 29 32  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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 45 55  1  6  0  0  0
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M  END
>  <Mol_ID> (226)
2015

>  <Formula> (226)
C54H92O23

>  <MolWeight> (226)
1109.29448

>  <Cat> (226)
S3924

>  <Name> (226)
Ginsenoside Rb1

>  <Synonyms> (226)
Gypenoside ¢ó

>  <Target> (226)
ATPase,IFN,IRAK,NF-¦ÊB,NOS,TLR,TNF-alpha

>  <Form> (226)
free base

>  <CAS> (226)
41753-43-9

>  <URL> (226)
http://selleckchem.com/products/ginsenoside-rb1.html

$$$$
S3868 Harmine.cdx
csChFnd80/03292411102D

 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
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    2.4087    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  2  5  2  0  0  0  0
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  4  9  1  0  0  0  0
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 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> (227)
2022

>  <Formula> (227)
C13H12N2O

>  <MolWeight> (227)
212.24718

>  <Cat> (227)
S3868

>  <Name> (227)
Harmine

>  <Synonyms> (227)
Telepathine

>  <Target> (227)
MAO,PPAR

>  <Form> (227)
free base

>  <CAS> (227)
442-51-3

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

$$$$
S3869 Methyl protocatechuate.cdx
csChFnd80/03292411102D

 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
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    0.0203    2.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  5 10  1  0  0  0  0
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  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (228)
2023

>  <Formula> (228)
C8H8O4

>  <MolWeight> (228)
168.14672

>  <Cat> (228)
S3869

>  <Name> (228)
Methyl protocatechuate

>  <Synonyms> (228)
Methyl 3,4-dihydroxybenzoate; 3,4-Dihydroxybenzoic acid methyl ester; Protocatechuic Acid Methyl Ester

>  <Target> (228)
Others

>  <Form> (228)
free base

>  <CAS> (228)
2150-43-8

>  <URL> (228)
http://selleckchem.com/products/methyl-protocatechuate.html

$$$$
S3850 Glucosamine sulfate.cdx
csChFnd80/03292411102D

 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
    5.3139    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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> (229)
2026

>  <Formula> (229)
C6H15NO9S

>  <MolWeight> (229)
277.2496

>  <Cat> (229)
S3850

>  <Name> (229)
Glucosamine sulfate

>  <Synonyms> (229)
D-Glucosaminesulfate, D-Glucosamine sulphate

>  <Target> (229)
Others

>  <Form> (229)
sulfate

>  <CAS> (229)
29031-19-4

>  <URL> (229)
http://selleckchem.com/products/glucosamine-sulfate.html

$$$$
S3855 Ethyl ferulate.cdx
csChFnd80/03292411102D

 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> (230)
2029

>  <Formula> (230)
C12H14O4

>  <MolWeight> (230)
222.23716

>  <Cat> (230)
S3855

>  <Name> (230)
Ethyl ferulate

>  <Synonyms> (230)
Ferulic acid ethyl ester, Ethyl 4'-hydroxy-3'-methoxycinnamate, Ethyl 3-(4-hydroxy-3-methoxyphenyl)acrylate

>  <Target> (230)
Others

>  <Form> (230)
free base

>  <CAS> (230)
4046-02-0

>  <URL> (230)
http://selleckchem.com/products/ethyl-ferulate.html

$$$$
S3905 Iso-Steviol.cdx
csChFnd80/03292411102D

 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> (231)
2044

>  <Formula> (231)
C20H30O3

>  <MolWeight> (231)
318.4504

>  <Cat> (231)
S3905

>  <Name> (231)
Iso-Steviol

>  <Synonyms> (231)
N/A

>  <Target> (231)
Others

>  <Form> (231)
free base

>  <CAS> (231)
27975-19-5

>  <URL> (231)
http://selleckchem.com/products/iso-steviol.html

$$$$
S4761 Thymoquinone.cdx
csChFnd80/03292411102D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 10  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (232)
2046

>  <Formula> (232)
C10H12O2

>  <MolWeight> (232)
164.20108

>  <Cat> (232)
S4761

>  <Name> (232)
Thymoquinone

>  <Synonyms> (232)
N/A

>  <Target> (232)
Immunology & Inflammation related

>  <Form> (232)
free base

>  <CAS> (232)
490-91-5

>  <URL> (232)
http://selleckchem.com/products/thymoquinone.html

$$$$
S3816 Dehydroevodiamine.cdx
csChFnd80/03292411102D

 23 27  0  0  0  0  0  0  0  0999 V2000
    8.8273    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906    1.3845    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    2.4116    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    3.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    4.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    3.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    1.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9273    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Mol_ID> (233)
2047

>  <Formula> (233)
C19H15N3O

>  <MolWeight> (233)
301.3419

>  <Cat> (233)
S3816

>  <Name> (233)
Dehydroevodiamine

>  <Synonyms> (233)
DHED

>  <Target> (233)
COX,NF-¦ÊB,PGES,ROS

>  <Form> (233)
inner salt

>  <CAS> (233)
67909-49-3

>  <URL> (233)
http://selleckchem.com/products/dehydroevodiamine.html

$$$$
S4809 3-Indolepropionic acid.cdx
csChFnd80/03292411102D

 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> (234)
2052

>  <Formula> (234)
C11H11NO2

>  <MolWeight> (234)
189.21054

>  <Cat> (234)
S4809

>  <Name> (234)
3-Indolepropionic acid

>  <Synonyms> (234)
indole-3-propionic acid, Indolepropionic acid

>  <Target> (234)
Others

>  <Form> (234)
free base

>  <CAS> (234)
830-96-6

>  <URL> (234)
http://selleckchem.com/products/3-indolepropionic-acid.html

$$$$
S4779 Menadiol Diacetate.cdx
csChFnd80/03292411102D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4206    5.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    6.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049    6.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    3.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431    5.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    7.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    4.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    2.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386    8.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    3.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    7.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386    9.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    2.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  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 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (235)
2053

>  <Formula> (235)
C15H14O4

>  <MolWeight> (235)
258.26926

>  <Cat> (235)
S4779

>  <Name> (235)
Menadiol Diacetate

>  <Synonyms> (235)
Vitamin K4, Acetomenaphthone, Kapilin

>  <Target> (235)
Vitamin

>  <Form> (235)
free base

>  <CAS> (235)
573-20-6

>  <URL> (235)
http://selleckchem.com/products/menadiol-diacetate.html

$$$$
S4771 ¦Â-thujaplicin.cdx
csChFnd80/03292411102D

 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> (236)
2062

>  <Formula> (236)
C10H12O2

>  <MolWeight> (236)
164.20108

>  <Cat> (236)
S4771

>  <Name> (236)
¦Â-thujaplicin

>  <Synonyms> (236)
Hinokitiol, 4-Isopropyltropolone

>  <Target> (236)
DNA Methyltransferase

>  <Form> (236)
free base

>  <CAS> (236)
499-44-5

>  <URL> (236)
http://selleckchem.com/products/beta-thujaplicin.html

$$$$
S4805 Carboxine.cdx
csChFnd80/03292411102D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.4383    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383    4.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    2.0918    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    2.7977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    0.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    4.8937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481    4.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2906    2.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2893    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5018    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5026    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (237)
2072

>  <Formula> (237)
C12H13NO2S

>  <MolWeight> (237)
235.30212

>  <Cat> (237)
S4805

>  <Name> (237)
Carboxine

>  <Synonyms> (237)
Carbathiin, Vitavax, Kisvax, Carboxin

>  <Target> (237)
Dehydrogenase

>  <Form> (237)
free base

>  <CAS> (237)
5234-68-4

>  <URL> (237)
http://selleckchem.com/products/carboxine.html

$$$$
S3993 Ethyl Vanillate.cdx
csChFnd80/03292411102D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6372    4.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    4.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190    2.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0631    4.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    6.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223    2.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190    0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2733    4.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4845    4.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (238)
2101

>  <Formula> (238)
C10H12O4

>  <MolWeight> (238)
196.19988

>  <Cat> (238)
S3993

>  <Name> (238)
Ethyl Vanillate

>  <Synonyms> (238)
Bourbonal, Ethylprotal

>  <Target> (238)
Dehydrogenase

>  <Form> (238)
free base

>  <CAS> (238)
617-05-0

>  <URL> (238)
http://selleckchem.com/products/ethylvanillate.html

$$$$
S3998 Lipoic acid.cdx
csChFnd80/03292411102D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.5710    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.4902    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  3 10  1  1  0  0  0
M  END
>  <Mol_ID> (239)
2106

>  <Formula> (239)
C8H14O2S2

>  <MolWeight> (239)
206.32556

>  <Cat> (239)
S3998

>  <Name> (239)
(+)-¦Á-Lipoic acid

>  <Synonyms> (239)
(R)-(+)-¦Á-Lipoic acid, ¦Á-Lipoic acid, Alpha-Lipoic acid

>  <Target> (239)
LTR,NF-¦ÊB

>  <Form> (239)
free base

>  <CAS> (239)
1200-22-2

>  <URL> (239)
http://selleckchem.com/products/alpha-lipoic-acid.html

$$$$
S4856 Iproniazid.cdx
csChFnd80/03292411102D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2155    2.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    4.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    4.9319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202    4.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6093    4.2504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    4.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    6.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (240)
2139

>  <Formula> (240)
C9H13N3O

>  <MolWeight> (240)
179.21902

>  <Cat> (240)
S4856

>  <Name> (240)
Iproniazid

>  <Synonyms> (240)
Marsilid, Iprazid

>  <Target> (240)
MAO

>  <Form> (240)
free base

>  <CAS> (240)
54-92-2

>  <URL> (240)
http://selleckchem.com/products/Iproniazid.html

$$$$
S4953 Usnic acid.cdx
csChFnd80/03292411102D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0222    2.1098    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6216    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0222    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    1.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6633    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    1.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218    4.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2225    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4264    2.1163    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2721    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    0.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4214    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6445    1.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    3.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    5.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6395    4.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6445    0.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    6.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    6.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 15  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 17  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
M  END
>  <Mol_ID> (241)
2158

>  <Formula> (241)
C18H16O7

>  <MolWeight> (241)
344.31544

>  <Cat> (241)
S4953

>  <Name> (241)
Usnic acid

>  <Synonyms> (241)
Usniacin

>  <Target> (241)
Akt,ERK

>  <Form> (241)
free base

>  <CAS> (241)
125-46-2

>  <URL> (241)
http://selleckchem.com/products/usnic-acid.html

$$$$
S3832 Euphorbiasteroid.cdx
csChFnd80/03292411102D

 43 47  0  0  0  0  0  0  0  0999 V2000
    8.8389    5.3842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1564    4.1113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1771    3.9947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3358    3.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0022    2.4833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2089    1.7079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3626    2.7803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9317    4.1661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5939    5.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0264    6.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9310    1.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1767    5.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8388    6.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0678    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1773    5.2227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9461    6.8317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3209    3.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0420    2.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    3.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8852    1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5843    1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    7.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9298    0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0746    7.5643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3069    1.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9029    9.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6074    0.2611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909    4.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1933    1.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6965    3.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8857    3.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254    4.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8944    5.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0593    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5333    7.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639    2.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867    5.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615    5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777    2.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2701    1.2361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    3.1276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0636    5.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 10  1  1  0  0  0  0
 13  1  1  0  0  0  0
  1 16  1  1  0  0  0
  7  2  1  0  0  0  0
  8  2  1  0  0  0  0
  2 42  1  6  0  0  0
  3  9  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  3 43  1  6  0  0  0
 29  4  1  0  0  0  0
 30  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5 41  1  6  0  0  0
 20  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  6  0  0  0
 14  6  1  0  0  0  0
 21  6  1  0  0  0  0
  7 18  1  1  0  0  0
  8 17  1  1  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
 12 10  1  0  0  0  0
 24 10  2  0  0  0  0
 11 14  1  0  0  0  0
 31 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 33  1  1  0  0  0
 22 16  1  0  0  0  0
 19 17  1  0  0  0  0
 23 18  1  0  0  0  0
 25 19  2  0  0  0  0
 28 19  1  0  0  0  0
 20 21  1  0  0  0  0
 26 22  2  0  0  0  0
 35 22  1  0  0  0  0
 27 23  2  0  0  0  0
 34 23  1  0  0  0  0
 32 28  1  0  0  0  0
 36 32  2  0  0  0  0
 37 32  1  0  0  0  0
 39 36  1  0  0  0  0
 38 37  2  0  0  0  0
 40 38  1  0  0  0  0
 40 39  2  0  0  0  0
M  END
>  <Mol_ID> (242)
2161

>  <Formula> (242)
C32H40O8

>  <MolWeight> (242)
552.6552

>  <Cat> (242)
S3832

>  <Name> (242)
Euphorbiasteroid

>  <Synonyms> (242)
Euphorbia factor L1

>  <Target> (242)
AMPK

>  <Form> (242)
free base

>  <CAS> (242)
28649-59-4

>  <URL> (242)
http://selleckchem.com/products/euphorbiasteroid.html

$$$$
QUTENZA (capsaicin).cdx
csChFnd80/03292411102D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (243)
2205

>  <Formula> (243)
C18H27NO3

>  <MolWeight> (243)
305.41188

>  <Cat> (243)
S1990

>  <Name> (243)
Capsaicin(Vanilloid)

>  <Synonyms> (243)
Qutenza, Vanilloid

>  <Target> (243)
TRP Channel

>  <CAS> (243)
404-86-4

>  <URL> (243)
http://selleckchem.com/products/capsaicin.html

$$$$
Sodium valproate.cdx
csChFnd80/03292411102D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (244)
2212

>  <Formula> (244)
C8H15NaO2

>  <MolWeight> (244)
166.19327

>  <Cat> (244)
S1168

>  <Name> (244)
Valproic Acid (NSC 93819) sodium salt

>  <Synonyms> (244)
Sodium valproate,NSC 93819,2-Propylpentanoic Acid

>  <Target> (244)
Autophagy,GABA Receptor,HDAC,Mitophagy,Notch,PGC-1¦Á

>  <Form> (244)
Sodium salt

>  <CAS> (244)
1069-66-5

>  <URL> (244)
http://selleckchem.com/products/Sodium-valproate.html

$$$$
S3969 Veratric acid.cdx
csChFnd80/03292411102D

 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> (245)
2218

>  <Formula> (245)
C9H10O4

>  <MolWeight> (245)
182.1733

>  <Cat> (245)
S3969

>  <Name> (245)
Veratric acid

>  <Synonyms> (245)
3,4-Dimethoxybenzoic acid

>  <Target> (245)
COX,Immunology & Inflammation related,Interleukins,PGES

>  <Form> (245)
free base

>  <CAS> (245)
93-07-2

>  <URL> (245)
http://selleckchem.com/products/veratric-acid.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/03292411102D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    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    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
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    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
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    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
   10.9119    1.4000    0.0000 O   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
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (246)
2232

>  <Formula> (246)
C15H14O6

>  <MolWeight> (246)
290.26806

>  <Cat> (246)
S4722

>  <Name> (246)
(+)-Catechin

>  <Synonyms> (246)
Cianidanol, Catechinic acid, Catechuic acid, Catechin

>  <Target> (246)
Antioxidant

>  <Form> (246)
free base

>  <CAS> (246)
154-23-4

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

$$$$
S7448.cdx
csChFnd80/03292411102D

 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> (247)
2235

>  <Formula> (247)
C5H6ClNO5RRu

>  <MolWeight> (247)
296.62784

>  <Cat> (247)
S7448

>  <Name> (247)
CORM-3

>  <Synonyms> (247)
N/A

>  <Target> (247)
Immunology & Inflammation related

>  <Form> (247)
free base

>  <CAS> (247)
475473-26-8

>  <URL> (247)
http://selleckchem.com/products/corm-3.html

$$$$
untitled.cdx
csChFnd80/03292411102D

 30 33  0  0  0  0  0  0  0  0999 V2000
    9.6827    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    0.0024    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (248)
2237

>  <Formula> (248)
C22H24BrFN4O2

>  <MolWeight> (248)
475.3539632

>  <Cat> (248)
S1046

>  <Name> (248)
Vandetanib (ZD6474)

>  <Synonyms> (248)
ZD6474

>  <Target> (248)
Apoptosis related,Autophagy,EGFR,ROS,VEGFR

>  <Form> (248)
free base

>  <CAS> (248)
443913-73-3

>  <URL> (248)
http://selleckchem.com/products/Vandetanib.html

$$$$
Tenovin-1.cdx
csChFnd80/03292411102D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.6049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3579    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3579    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5703    6.3097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7828    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9952    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7828    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  2  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 15  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (249)
2268

>  <Formula> (249)
C20H23N3O2S

>  <MolWeight> (249)
369.48052

>  <Cat> (249)
S8000

>  <Name> (249)
Tenovin-1

>  <Synonyms> (249)
N/A

>  <Target> (249)
Dehydrogenase,p53,Sirtuin

>  <Form> (249)
free base

>  <CAS> (249)
380315-80-0

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

$$$$
TAK-438.cdx
csChFnd80/03292411102D

 32 33  0  0  0  0  0  0  0  0999 V2000
    8.8201    2.4991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6621    1.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0805    1.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7998    3.9167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1531    3.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4018    2.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1636    1.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    2.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1612    5.1626    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3737    5.8626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9488    4.4626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1637    7.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612    6.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0564    6.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539    7.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0564    8.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612    8.8084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697    2.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820    1.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972    0.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876    3.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8725    3.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1761    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1232    4.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9107    4.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6983    4.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4859    4.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1232    2.8817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3356    4.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2734    4.2817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4859    6.3817    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
  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
  4  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
  9 13  1  0  0  0  0
  4  9  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
  8 18  1  0  0  0  0
  2  6  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
M  END
>  <Mol_ID> (250)
2273

>  <Formula> (250)
C21H20FN3O6S

>  <MolWeight> (250)
461.4634032

>  <Cat> (250)
S8016

>  <Name> (250)
Vonoprazan Fumarate (TAK-438)

>  <Synonyms> (250)
N/A

>  <Target> (250)
Potassium Channel

>  <Form> (250)
Fumarate

>  <CAS> (250)
1260141-27-2

>  <URL> (250)
http://selleckchem.com/products/tak-438.html

$$$$
Sodium Fluorophosphate.cdx
csChFnd80/03292411102D

  7  4  0  0  0  0  0  0  0  0999 V2000
    3.8538    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538    2.7966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2605    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4639    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3582    1.3983    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.9582    1.3983    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (251)
2283

>  <Formula> (251)
FNa2O3P

>  <MolWeight> (251)
143.9499042

>  <Cat> (251)
S4013

>  <Name> (251)
Sodium Monofluorophosphate

>  <Synonyms> (251)
NSC248

>  <Target> (251)
phosphatase

>  <Form> (251)
Disodium salt

>  <CAS> (251)
10163-15-2

>  <URL> (251)
http://selleckchem.com/products/sodium-monofluorophosphate.html

$$$$
Necrostatin-1.cdx
csChFnd80/03292411102D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    4.1495    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5925    3.2128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8050    3.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5139    5.2822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1216    5.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4240    6.6367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0795    3.3453    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4474    6.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 15 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (252)
2286

>  <Formula> (252)
C13H13N3OS

>  <MolWeight> (252)
259.32682

>  <Cat> (252)
S8037

>  <Name> (252)
Necrostatin-1

>  <Synonyms> (252)
Nec-1

>  <Target> (252)
Apoptosis related,Autophagy,IDO/TDO,RIP kinase,TNF-alpha

>  <Form> (252)
free base

>  <CAS> (252)
4311-88-0

>  <URL> (252)
http://selleckchem.com/products/necrostatin-1.html

$$$$
ABT-199.cdx
csChFnd80/03292411102D

 61 68  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.0903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0183   10.7528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183   13.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   16.7733    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620   20.9660    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   10.8909   18.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   17.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   16.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909   14.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   15.3757    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
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  2  8  1  0  0  0  0
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 13  7  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 22 17  1  0  0  0  0
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 28 23  1  0  0  0  0
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 36 37  1  0  0  0  0
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 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 37  1  0  0  0  0
 31 42  1  0  0  0  0
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 49 50  2  0  0  0  0
 50 43  1  0  0  0  0
 49 51  1  0  0  0  0
 48 54  1  0  0  0  0
 54 55  1  0  0  0  0
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 60 61  1  0  0  0  0
 61 56  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
M  END
>  <Mol_ID> (253)
2290

>  <Formula> (253)
C45H50ClN7O7S

>  <MolWeight> (253)
868.4392

>  <Cat> (253)
S8048

>  <Name> (253)
Venetoclax (ABT-199)

>  <Synonyms> (253)
GDC-0199

>  <Target> (253)
Autophagy,Bcl-2

>  <Form> (253)
free base

>  <CAS> (253)
1257044-40-8

>  <URL> (253)
http://selleckchem.com/products/abt-199.html

$$$$
(-)-Blebbistatin.cdx
csChFnd80/03292411102D

 22 25  0  0  0  0  0  0  0  0999 V2000
    7.8947    2.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2788    2.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2231    5.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    4.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    3.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    4.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    5.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365    6.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0673    5.7596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    6.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  1 18  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
 12  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  1  0  0  0  0
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 14 20  1  1  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (254)
2312

>  <Formula> (254)
C18H16N2O2

>  <MolWeight> (254)
292.33184

>  <Cat> (254)
S7099

>  <Name> (254)
(-)-Blebbistatin

>  <Synonyms> (254)
(S)-(-)-Blebbistatin

>  <Target> (254)
ATPase

>  <Form> (254)
free base

>  <CAS> (254)
856925-71-8

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

$$$$
D-glutamine.cdx
csChFnd80/03292411102D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  9  2  0  0  0  0
  5 10  1  6  0  0  0
M  END
>  <Mol_ID> (255)
2330

>  <Formula> (255)
C5H10N2O3

>  <MolWeight> (255)
146.1445

>  <Cat> (255)
S1893

>  <Name> (255)
D-glutamine

>  <Synonyms> (255)
N/A

>  <Target> (255)
GluR

>  <Form> (255)
free base

>  <CAS> (255)
5959-95-5

>  <URL> (255)
http://selleckchem.com/products/D-glutamine.html

$$$$
Ellagic acid.cdx
csChFnd80/03292411102D

 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
    8.4786    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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> (256)
2334

>  <Formula> (256)
C14H6O8

>  <MolWeight> (256)
302.19264

>  <Cat> (256)
S1327

>  <Name> (256)
Ellagic acid

>  <Synonyms> (256)
Elagostasine, Gallogen

>  <Target> (256)
Topoisomerase

>  <Form> (256)
free base

>  <CAS> (256)
476-66-4

>  <URL> (256)
http://selleckchem.com/products/Ellagic-acid.html

$$$$
Sodium orthovanadate.cdx
csChFnd80/03292411102D

  8  4  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.0951    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1000    2.0951    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.0951    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4780    1.1175    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.0780    1.1175    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.7780   -0.2825    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (257)
2368

>  <Formula> (257)
Na3O4V

>  <MolWeight> (257)
183.90841

>  <Cat> (257)
S2000

>  <Name> (257)
Sodium orthovanadate

>  <Synonyms> (257)
N/A

>  <Target> (257)
ATPase

>  <Form> (257)
Sodium Salt

>  <CAS> (257)
13721-39-6

>  <URL> (257)
http://selleckchem.com/products/Sodium-orthovanadate.html

$$$$
Nxy-059.cdx
csChFnd80/03292411102D

 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> (258)
2385

>  <Formula> (258)
C11H13NNa2O7S2

>  <MolWeight> (258)
381.33296

>  <Cat> (258)
S6002

>  <Name> (258)
Disufenton sodium

>  <Synonyms> (258)
NXY-059, Cerovive

>  <Target> (258)
Others

>  <Form> (258)
Disodium salt

>  <CAS> (258)
168021-79-2

>  <URL> (258)
http://selleckchem.com/products/NXY-059.html

$$$$
Flubendazole.cdx
csChFnd80/03292411102D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5573    2.5628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9496    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5190    3.6954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6472    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0423    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7399    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7399    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  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  1  1  0  0  0  0
  4 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  4  1  0  0  0  0
  7 15  1  0  0  0  0
 11 16  1  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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (259)
2407

>  <Formula> (259)
C16H12FN3O3

>  <MolWeight> (259)
313.2831832

>  <Cat> (259)
S1837

>  <Name> (259)
Flubendazole

>  <Synonyms> (259)
Flumoxanal, NSC 313680

>  <Target> (259)
Autophagy,Parasite

>  <Form> (259)
free base

>  <CAS> (259)
31430-15-6

>  <URL> (259)
http://selleckchem.com/products/flubendazole-flutelmium.html

$$$$
NADIDE.cdx
csChFnd80/03292411102D

 44 48  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.8508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7463    2.5956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1086    1.2433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5067    1.1701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0084    2.4771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9204    3.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2307    0.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3560    2.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5685    2.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7767    2.8357    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   11.9849    2.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1932    2.8357    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   13.1932    4.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4056    4.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8932    1.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5932    2.8357    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0767    4.0482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1391    4.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6180    4.2357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9804    2.8834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3785    2.8102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8802    4.1172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7922    4.9982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2278    4.4783    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.6180    1.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1383    1.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4402    3.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6527    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6527    5.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4402    6.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2278    5.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8609    3.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0691    4.4783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8609    2.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  1  0  0  0
 13 17  1  1  0  0  0
 14 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 20 27  2  0  0  0  0
 20 28  1  0  0  0  0
 29 24  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 29  1  0  0  0  0
 32 34  1  1  0  0  0
 30 35  1  6  0  0  0
 31 36  1  6  0  0  0
 34 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 34  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 11  7  1  6  0  0  0
M  END
>  <Mol_ID> (260)
2408

>  <Formula> (260)
C21H27N7O14P2

>  <MolWeight> (260)
663.425102

>  <Cat> (260)
S2518

>  <Name> (260)
NAD+

>  <Synonyms> (260)
¦Â-DPN, ¦Â-NAD, ¦Â-Nicotinamide Adenine Dinucleotide,nicotinamide adenine dinucleotide

>  <Target> (260)
Others

>  <Form> (260)
free base

>  <CAS> (260)
53-84-9

>  <URL> (260)
http://selleckchem.com/products/nad.html

$$$$
Etidronate.cdx
csChFnd80/03292411102D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.9080    1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2855    3.0725    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572    4.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979    3.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003    1.6783    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003    3.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0980    1.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629    0.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668    0.9607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  1  3  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (261)
2411

>  <Formula> (261)
C2H8O7P2

>  <MolWeight> (261)
206.028242

>  <Cat> (261)
S1857

>  <Name> (261)
Etidronate

>  <Synonyms> (261)
N/A

>  <Target> (261)
phosphatase

>  <Form> (261)
free base

>  <CAS> (261)
2809-21-4

>  <URL> (261)
http://selleckchem.com/products/etidronate-didronel.html

$$$$
(R)-2-Hydroxyglutarate .cdx
csChFnd80/03292411102D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2788    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.1000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3 10  2  0  0  0  0
  6 11  1  6  0  0  0
  7 12  2  0  0  0  0
  1  2  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (262)
2466

>  <Formula> (262)
C5H6Na2O5

>  <MolWeight> (262)
192.07768

>  <Cat> (262)
S7873

>  <Name> (262)
Disodium (R)-2-Hydroxyglutarate

>  <Synonyms> (262)
D-¦Á-Hydroxyglutaric acid disodium

>  <Target> (262)
ROS

>  <Form> (262)
disodium salt

>  <CAS> (262)
103404-90-6

>  <URL> (262)
http://selleckchem.com/products/disodium-r-2-hydroxyglutarate.html

$$$$
Oleuropein.cdx
csChFnd80/03292411102D

 39 41  0  0  0  0  0  0  0  0999 V2000
    0.0095    9.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163    8.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322    7.7522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4411    8.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    9.8581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2185   10.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522    4.1881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4590    2.7881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749    2.0940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8839    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8770    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6612    4.8940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2363    4.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    6.2940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    4.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817    0.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116   11.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164   12.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    7.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    8.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096   14.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754    9.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529    9.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897    9.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7935   11.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671   10.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4499    9.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6821    9.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8960    9.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1069    9.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1039   11.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8899   12.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6790   11.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3106   12.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3167    9.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0955    2.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453    5.5881    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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  7 13  1  0  0  0  0
 12 14  1  6  0  0  0
 11 15  1  1  0  0  0
  9 16  1  1  0  0  0
 16 17  1  0  0  0  0
  3 13  1  6  0  0  0
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  4 21  2  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
  5 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 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
 32 37  1  0  0  0  0
 10 38  1  6  0  0  0
  7 39  1  6  0  0  0
M  END
>  <Mol_ID> (263)
2472

>  <Formula> (263)
C25H32O13

>  <MolWeight> (263)
540.51378

>  <Cat> (263)
S7867

>  <Name> (263)
Oleuropein

>  <Synonyms> (263)
N/A

>  <Target> (263)
Anti-infection,Apoptosis related,Aromatase,PPAR

>  <Form> (263)
free base

>  <CAS> (263)
32619-42-4

>  <URL> (263)
http://selleckchem.com/products/oleuropein.html

$$$$
Vidofludimus .cdx
csChFnd80/03292411102D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.7544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    4.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    1.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273    0.1328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335    0.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8544    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5544    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9544    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6544    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6544    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  4 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (264)
2475

>  <Formula> (264)
C20H18FNO4

>  <MolWeight> (264)
355.3596232

>  <Cat> (264)
S7262

>  <Name> (264)
Vidofludimus

>  <Synonyms> (264)
SC12267, 4SC-101

>  <Target> (264)
COVID-19,Dehydrogenase

>  <Form> (264)
free base

>  <CAS> (264)
717824-30-1

>  <URL> (264)
http://selleckchem.com/products/vidofludimus.html

$$$$
SBI-0206965.cdx
csChFnd80/03292411102D

 31 33  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 N   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
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    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
    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 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
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
  1 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (265)
2480

>  <Formula> (265)
C21H21BrN4O5

>  <MolWeight> (265)
489.31924

>  <Cat> (265)
S7885

>  <Name> (265)
SBI-0206965

>  <Synonyms> (265)
N/A

>  <Target> (265)
Apoptosis related,Autophagy,ULK

>  <Form> (265)
free base

>  <CAS> (265)
1884220-36-3

>  <URL> (265)
http://selleckchem.com/products/sbi-0206965.html

$$$$
MCB-613.cdx
csChFnd80/03292411102D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 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
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    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
   12.1244    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
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  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
  1  8  2  0  0  0  0
  5  9  2  0  0  0  0
  8 10  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
 10 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 10  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (266)
2481

>  <Formula> (266)
C20H20N2O

>  <MolWeight> (266)
304.3856

>  <Cat> (266)
S7913

>  <Name> (266)
MCB-613

>  <Synonyms> (266)
N/A

>  <Target> (266)
ROS

>  <Form> (266)
free base

>  <CAS> (266)
1162656-22-5

>  <URL> (266)
http://selleckchem.com/products/mcb-613.html

$$$$
P7C3.cdx
csChFnd80/03292411102D

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.9122    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1944    3.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1158    2.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3978    2.8064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2771    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2291    5.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8161    6.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511    6.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4991    5.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209    3.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688    1.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902    0.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637    0.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0395    8.2180    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13  3  1  0  0  0  0
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 11 15  1  0  0  0  0
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 25 20  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
>  <Mol_ID> (267)
2489

>  <Formula> (267)
C21H18Br2N2O

>  <MolWeight> (267)
474.18842

>  <Cat> (267)
S7968

>  <Name> (267)
P7C3

>  <Synonyms> (267)
N/A

>  <Target> (267)
NAMPT

>  <Form> (267)
free base

>  <CAS> (267)
301353-96-8

>  <URL> (267)
http://selleckchem.com/products/p7c3.html

$$$$
A-1210477.cdx
csChFnd80/03292411102D

 61 68  0  0  0  0  0  0  0  0999 V2000
   14.3097    8.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9473    7.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9373    6.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2896    6.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6519    8.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6620    9.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9994    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.1002    2.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8098    9.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1123   10.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9098   15.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2098   16.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8098   16.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9098   13.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3098   13.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0098   14.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3098   15.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8993    6.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5762    5.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2692    4.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3424    3.3687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6947    3.0064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4572    4.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2582    2.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    7.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8371    9.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    9.0242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    7.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.7218    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1140   10.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    9.7218    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
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  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 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 23 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 24  1  0  0  0  0
  8 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  3 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
 38 39  2  0  0  0  0
 39 35  1  0  0  0  0
 39 40  1  0  0  0  0
 37 41  1  0  0  0  0
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 43 44  1  0  0  0  0
 44 45  2  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 44  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 50  1  0  0  0  0
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 56 59  2  0  0  0  0
 56 60  2  0  0  0  0
 57 61  1  0  0  0  0
M  END
>  <Mol_ID> (268)
2494

>  <Formula> (268)
C46H55N7O7S

>  <MolWeight> (268)
850.0366

>  <Cat> (268)
S7790

>  <Name> (268)
A-1210477

>  <Synonyms> (268)
N/A

>  <Target> (268)
Bcl-2

>  <Form> (268)
Free Base

>  <CAS> (268)
1668553-26-1

>  <URL> (268)
http://selleckchem.com/products/a-1210477.html

$$$$
CBL0137(CBL-0137).cdx
csChFnd80/03292411102D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0124    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    7.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103    6.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8144    6.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7512    7.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3186    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9492    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    9.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    9.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2554    9.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8227   10.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6248    9.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5297    1.9087    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  1  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (269)
2501

>  <Formula> (269)
C21H25ClN2O2

>  <MolWeight> (269)
372.8884

>  <Cat> (269)
S8483

>  <Name> (269)
CBL0137 HCl

>  <Synonyms> (269)
CBLC137 HCl, Curaxin 137 HCl

>  <Target> (269)
NF-¦ÊB,p53

>  <Form> (269)
HCl

>  <CAS> (269)
1197397-89-9

>  <URL> (269)
http://selleckchem.com/products/cbl0137-cbl-0137.html

$$$$
S3944 Valproic acid.cdx
csChFnd80/03292411102D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.1078    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    4.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (270)
2507

>  <Formula> (270)
C8H16O2

>  <MolWeight> (270)
144.21144

>  <Cat> (270)
S3944

>  <Name> (270)
Valproic acid (VPA)

>  <Synonyms> (270)
2-Propylvaleric Acid, Valproate

>  <Target> (270)
Autophagy,HDAC,Mitophagy,Notch,PGC-1¦Á

>  <Form> (270)
free base

>  <CAS> (270)
99-66-1

>  <URL> (270)
http://selleckchem.com/products/valproic-acid.html

$$$$
S3973 L-SelenoMethionine.cdx
csChFnd80/03292411102D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.0987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0629    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    3.4987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    1.3949    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (271)
2514

>  <Formula> (271)
C5H11NO2Se

>  <MolWeight> (271)
196.10634

>  <Cat> (271)
S3973

>  <Name> (271)
L-SelenoMethionine

>  <Synonyms> (271)
N/A

>  <Target> (271)
ROS

>  <Form> (271)
free base

>  <CAS> (271)
3211-76-5

>  <URL> (271)
http://selleckchem.com/products/l-selenomethionine.html

$$$$
BTSA1.cdx
csChFnd80/03292411102D

 30 34  0  0  0  0  0  0  0  0999 V2000
    6.4012    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8012    3.5442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2339    4.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1012    5.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1012    7.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6371    5.3083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5653    5.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1860    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3980    6.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9980    6.6398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2209    7.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6132    7.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4361    8.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8667   10.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4743   10.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6514    9.0514    0.0000 C   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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 14  8  1  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> (272)
2534

>  <Formula> (272)
C21H14N6OS2

>  <MolWeight> (272)
430.50546

>  <Cat> (272)
S8650

>  <Name> (272)
BTSA1

>  <Synonyms> (272)
N/A

>  <Target> (272)
Bcl-2

>  <Form> (272)
free base

>  <CAS> (272)
314761-14-3

>  <URL> (272)
http://selleckchem.com/products/btsa1.html

$$$$
NSC319726.cdx
csChFnd80/03292411102D

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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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    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8183    2.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1807    3.7875    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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
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 16 12  1  0  0  0  0
M  END
>  <Mol_ID> (273)
2545

>  <Formula> (273)
C11H14N4S

>  <MolWeight> (273)
234.32066

>  <Cat> (273)
S7149

>  <Name> (273)
NSC 319726

>  <Synonyms> (273)
N/A

>  <Target> (273)
p53

>  <Form> (273)
free base

>  <CAS> (273)
71555-25-4

>  <URL> (273)
http://selleckchem.com/products/nsc319726.html

$$$$
brefeldin A.cdx
csChFnd80/03292411102D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.5129    3.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0077    2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9344    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    4.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551    1.3981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4292    2.1606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.7815    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6630    4.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129    0.5087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3284    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9421    3.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6482    0.7778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  9  1  1  0  0  0  0
  7 10  1  0  0  0  0
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 13  8  2  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
  3 17  1  1  0  0  0
  5 18  2  0  0  0  0
 12 19  1  1  0  0  0
 10 20  1  6  0  0  0
 15 21  1  6  0  0  0
 11 22  1  6  0  0  0
M  END
>  <Mol_ID> (274)
2554

>  <Formula> (274)
C16H24O4

>  <MolWeight> (274)
280.35936

>  <Cat> (274)
S7046

>  <Name> (274)
Brefeldin A

>  <Synonyms> (274)
BFA, Cyanein, Decumbin

>  <Target> (274)
Antibiotics,Apoptosis related,ATPase,Autophagy,CRISPR/Cas9,Mitophagy

>  <Form> (274)
free base

>  <CAS> (274)
20350-15-6

>  <URL> (274)
http://selleckchem.com/products/brefeldin-a.html

$$$$
dynasore .cdx
csChFnd80/03292411102D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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 N   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
    8.4660    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
 12 13  2  0  0  0  0
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 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
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 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
>  <Mol_ID> (275)
2570

>  <Formula> (275)
C18H14N2O4

>  <MolWeight> (275)
322.31476

>  <Cat> (275)
S8047

>  <Name> (275)
Dynasore

>  <Synonyms> (275)
N/A

>  <Target> (275)
Autophagy,Dynamin,HSV

>  <Form> (275)
free base

>  <CAS> (275)
304448-55-3

>  <URL> (275)
http://selleckchem.com/products/dynasore.html

$$$$
SGC 0946.cdx
csChFnd80/03292411102D

 40 43  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0704    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2827    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2827    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9199    2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9199    4.2022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1323    4.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3797    4.2666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5994    2.8791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9869    2.6593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6246    3.9110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6313    4.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0074    4.1300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6095    1.8892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6224    1.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0007    3.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2524    3.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0325    5.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6451    5.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9273    1.7338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1054    0.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3570    1.6065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4306    3.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6779    3.6448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0224    6.1518    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 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 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 23 22  1  1  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
 24 29  1  6  0  0  0
 25 30  1  6  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
 33 40  1  0  0  0  0
M  END
>  <Mol_ID> (276)
2572

>  <Formula> (276)
C28H40BrN7O4

>  <MolWeight> (276)
618.5657

>  <Cat> (276)
S7079

>  <Name> (276)
SGC 0946

>  <Synonyms> (276)
N/A

>  <Target> (276)
DOT1,Histone Methyltransferase

>  <Form> (276)
free base

>  <CAS> (276)
1561178-17-3

>  <URL> (276)
http://selleckchem.com/products/sgc-0946.html

$$$$
Erastin.cdx
csChFnd80/03292411102D

 39 43  0  0  0  0  0  0  0  0999 V2000
    7.0222    7.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3222    8.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9269    8.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326    7.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9254    6.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088    6.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0171    4.8430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128    4.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    4.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063    3.6344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3128    3.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0063    2.4220    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3020    1.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8019    7.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3973    7.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6949    6.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5019    8.4899    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8406    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
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 10  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 15 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
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
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 29 31  1  0  0  0  0
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 32 33  2  0  0  0  0
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 34 35  2  0  0  0  0
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 35 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
>  <Mol_ID> (277)
2573

>  <Formula> (277)
C30H31ClN4O4

>  <MolWeight> (277)
547.04454

>  <Cat> (277)
S7242

>  <Name> (277)
Erastin

>  <Synonyms> (277)
N/A

>  <Target> (277)
Ferroptosis,VDAC

>  <Form> (277)
free base

>  <CAS> (277)
571203-78-6

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

$$$$
Ro 31-8220 mesylate.cdx
csChFnd80/03292411102D

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   10.8477    8.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2671    7.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7077    6.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (278)
2575

>  <Formula> (278)
C26H27N5O5S2

>  <MolWeight> (278)
553.65308

>  <Cat> (278)
S7207

>  <Name> (278)
Bisindolylmaleimide IX (Ro 31-8220 Mesylate)

>  <Synonyms> (278)
Bisindolylmaleimide IX Mesylate

>  <Target> (278)
PKC

>  <Form> (278)
Mesylate

>  <CAS> (278)
138489-18-6

>  <URL> (278)
http://selleckchem.com/products/ro-31-8220-mesylate.html

$$$$
SGI-1027.cdx
csChFnd80/03292411102D

 35 39  0  0  0  0  0  0  0  0999 V2000
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10  6  1  0  0  0  0
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 14 15  2  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
 18 20  2  0  0  0  0
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 25 26  2  0  0  0  0
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 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
M  END
>  <Mol_ID> (279)
2579

>  <Formula> (279)
C27H23N7O

>  <MolWeight> (279)
461.51782

>  <Cat> (279)
S7276

>  <Name> (279)
SGI-1027

>  <Synonyms> (279)
DNA Methyltransferase Inhibitor II

>  <Target> (279)
Apoptosis related,DNA Methyltransferase

>  <Form> (279)
free base

>  <CAS> (279)
1020149-73-8

>  <URL> (279)
http://selleckchem.com/products/sgi-1027.html

$$$$
Golgicide A.cdx
csChFnd80/03292411102D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 12  1  0  0  0  0
 12 22  1  1  0  0  0
 11 23  1  1  0  0  0
M  END
>  <Mol_ID> (280)
2582

>  <Formula> (280)
C17H14F2N2

>  <MolWeight> (280)
284.3032664

>  <Cat> (280)
S7266

>  <Name> (280)
Golgicide A

>  <Synonyms> (280)
N/A

>  <Target> (280)
ATPase

>  <Form> (280)
free base

>  <CAS> (280)
1139889-93-2

>  <URL> (280)
http://selleckchem.com/products/golgicide-a.html

$$$$
nialamide.cdx
csChFnd80/03292411102D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (281)
2622

>  <Formula> (281)
C16H18N4O2

>  <MolWeight> (281)
298.33972

>  <Cat> (281)
S4342

>  <Name> (281)
Nialamide

>  <Synonyms> (281)
N/A

>  <Target> (281)
MAO

>  <Form> (281)
Free Base

>  <CAS> (281)
51-12-7

>  <URL> (281)
http://www.selleckchem.com/products/nialamide.html

$$$$
terfenadine.cdx
csChFnd80/03292411102D

 35 38  0  0  0  0  0  0  0  0999 V2000
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    1.4000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 27  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
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 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 23  1  0  0  0  0
M  END
>  <Mol_ID> (282)
2635

>  <Formula> (282)
C32H41NO2

>  <MolWeight> (282)
471.67344

>  <Cat> (282)
S4353

>  <Name> (282)
Terfenadine

>  <Synonyms> (282)
N/A

>  <Target> (282)
Calcium Channel,Caspase,Histamine Receptor,NCX,Potassium Channel

>  <Form> (282)
Free Base

>  <CAS> (282)
50679-08-8

>  <URL> (282)
http://www.selleckchem.com/products/terfenadine.html

$$$$
Mdivi-1.cdx
csChFnd80/03292411102D

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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
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 16 18  1  0  0  0  0
 15 20  1  0  0  0  0
 13 21  1  0  0  0  0
  3 12  1  0  0  0  0
  2 22  1  0  0  0  0
M  END
>  <Mol_ID> (283)
2655

>  <Formula> (283)
C15H10Cl2N2O2S

>  <MolWeight> (283)
353.2231

>  <Cat> (283)
S7162

>  <Name> (283)
Mdivi-1

>  <Synonyms> (283)
Mitochondrial division inhibitor 1

>  <Target> (283)
Apoptosis related,Dynamin,Mitophagy

>  <Form> (283)
free base

>  <CAS> (283)
338967-87-6

>  <URL> (283)
http://selleckchem.com/products/mdivi-1.html

$$$$
STF-118804.cdx
csChFnd80/03292411102D

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 32 25  1  0  0  0  0
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M  END
>  <Mol_ID> (284)
2664

>  <Formula> (284)
C25H23N3O4S

>  <MolWeight> (284)
461.53282

>  <Cat> (284)
S7316

>  <Name> (284)
STF-118804

>  <Synonyms> (284)
N/A

>  <Target> (284)
NAMPT

>  <Form> (284)
free base

>  <CAS> (284)
894187-61-2

>  <URL> (284)
http://selleckchem.com/products/stf-118804.html

$$$$
BTB06584.cdx
csChFnd80/03292411102D

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ATPase

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E2 conjugating

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free base

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343351-67-7

>  <URL> (286)
http://selleckchem.com/products/nsc697923.html

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N/A

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Dehydrogenase

>  <Form> (287)
free base

>  <CAS> (287)
1432660-47-3

>  <URL> (287)
http://selleckchem.com/products/agi-6780.html

$$$$
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C19H18ClF3N2O5S

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AZD7545

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N/A

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PDHK

>  <Form> (288)
free base

>  <CAS> (288)
252017-04-2

>  <URL> (288)
http://selleckchem.com/products/azd7545.html

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Histone Demethylase,LSD1

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free base

>  <CAS> (289)
1357302-64-7

>  <URL> (289)
http://selleckchem.com/products/og-l002.html

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   13.9769    1.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6642    2.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9712    3.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (290)
2742

>  <Formula> (290)
C32H38ClN5O4

>  <MolWeight> (290)
592.12822

>  <Cat> (290)
S7090

>  <Name> (290)
GSK923295

>  <Synonyms> (290)
N/A

>  <Target> (290)
Apoptosis related,Kinesin

>  <Form> (290)
free base

>  <CAS> (290)
1088965-37-0

>  <URL> (290)
http://selleckchem.com/products/gsk923295.html

$$$$
YH239-EE.cdx
csChFnd80/03292411102D

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   10.9119    7.9704    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (291)
2748

>  <Formula> (291)
C25H27Cl2N3O4

>  <MolWeight> (291)
504.40558

>  <Cat> (291)
S7489

>  <Name> (291)
YH239-EE

>  <Synonyms> (291)
N/A

>  <Target> (291)
MDM2/MDMX

>  <Form> (291)
free base

>  <CAS> (291)
1364488-67-4

>  <URL> (291)
http://selleckchem.com/products/yh239-ee.html

$$$$
BAY 87-2243.cdx
csChFnd80/03292411102D

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M  END
>  <Mol_ID> (292)
2792

>  <Formula> (292)
C26H26F3N7O2

>  <MolWeight> (292)
525.5255496

>  <Cat> (292)
S7309

>  <Name> (292)
BAY 87-2243

>  <Synonyms> (292)
N/A

>  <Target> (292)
Ferroptosis,HIF,Mitochondrial Metabolism,ROS

>  <Form> (292)
Free Base

>  <CAS> (292)
1227158-85-1

>  <URL> (292)
http://selleckchem.com/products/bay-87-2243.html

$$$$
Amifostine .cdx
csChFnd80/03292411102D

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M  END
>  <Mol_ID> (293)
2807

>  <Formula> (293)
C5H21N2O6PS

>  <MolWeight> (293)
268.268801

>  <Cat> (293)
S4298

>  <Name> (293)
Amifostine trihydrate

>  <Synonyms> (293)
WR2721 trihydrate

>  <Target> (293)
Others

>  <Form> (293)
trihydrate

>  <CAS> (293)
112901-68-5

>  <URL> (293)
http://selleckchem.com/products/amifostine.html

$$$$
Sabutoclax(BI-97C1).cdx
csChFnd80/03292411102D

 52 57  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (294)
2817

>  <Formula> (294)
C42H40N2O8

>  <MolWeight> (294)
700.7756

>  <Cat> (294)
S8061

>  <Name> (294)
Sabutoclax

>  <Synonyms> (294)
BI-97C1

>  <Target> (294)
Bcl-2

>  <Form> (294)
free base

>  <CAS> (294)
1228108-65-3

>  <URL> (294)
http://selleckchem.com/products/sabutoclax.html

$$$$
LCL161.cdx
csChFnd80/03292411102D

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>  <Mol_ID> (295)
2827

>  <Formula> (295)
C26H33FN4O3S

>  <MolWeight> (295)
500.6286232

>  <Cat> (295)
S7009

>  <Name> (295)
LCL161

>  <Synonyms> (295)
N/A

>  <Target> (295)
IAP,Mitochondrial Metabolism

>  <Form> (295)
free base

>  <CAS> (295)
1005342-46-0

>  <URL> (295)
http://selleckchem.com/products/lcl161.html

$$$$
UMI-77 .cdx
csChFnd80/03292411102D

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>  <Mol_ID> (296)
2839

>  <Formula> (296)
C18H14BrNO5S2

>  <MolWeight> (296)
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>  <Cat> (296)
S7531

>  <Name> (296)
UMI-77

>  <Synonyms> (296)
N/A

>  <Target> (296)
Bcl-2

>  <Form> (296)
free base

>  <CAS> (296)
518303-20-3

>  <URL> (296)
http://selleckchem.com/products/umi-77.html

$$$$
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M  END
>  <Mol_ID> (297)
2856

>  <Formula> (297)
C30H30Cl2N4O4

>  <MolWeight> (297)
581.4896

>  <Cat> (297)
S8065

>  <Name> (297)
Nutlin-3b

>  <Synonyms> (297)
(+)-Nutlin-3

>  <Target> (297)
MDM2/MDMX

>  <Form> (297)
free base

>  <CAS> (297)
675576-97-3

>  <URL> (297)
http://selleckchem.com/products/nutlin-3b.html

$$$$
RG7388.cdx
csChFnd80/03292411102D

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M  END
>  <Mol_ID> (298)
2862

>  <Formula> (298)
C31H29Cl2F2N3O4

>  <MolWeight> (298)
616.4824664

>  <Cat> (298)
S7205

>  <Name> (298)
Idasanutlin (RG-7388)

>  <Synonyms> (298)
N/A

>  <Target> (298)
MDM2/MDMX

>  <Form> (298)
free base

>  <CAS> (298)
1229705-06-9

>  <URL> (298)
http://selleckchem.com/products/idasanutlin-rg-7388.html

$$$$
PF-06463922.cdx
csChFnd80/03292411102D

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M  END
>  <Mol_ID> (299)
2867

>  <Formula> (299)
C21H19FN6O2

>  <MolWeight> (299)
406.4129632

>  <Cat> (299)
S7536

>  <Name> (299)
Lorlatinib?(PF-6463922)

>  <Synonyms> (299)
N/A

>  <Target> (299)
ALK,Apoptosis related,ROS1

>  <Form> (299)
free base

>  <CAS> (299)
1454846-35-5

>  <URL> (299)
http://selleckchem.com/products/pf-06463922.html

$$$$
Piperlongumine.cdx
csChFnd80/03292411102D

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M  END
>  <Mol_ID> (300)
2885

>  <Formula> (300)
C17H19NO5

>  <MolWeight> (300)
317.33646

>  <Cat> (300)
S7551

>  <Name> (300)
Piperlongumine

>  <Synonyms> (300)
PPLGM, Piplartine

>  <Target> (300)
CRM1,ROS

>  <Form> (300)
free base

>  <CAS> (300)
20069-09-4

>  <URL> (300)
http://selleckchem.com/products/piperlongumine.html

$$$$
GSK2578215A.cdx
csChFnd80/03292411102D

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>  <Mol_ID> (301)
2894

>  <Formula> (301)
C24H18FN3O2

>  <MolWeight> (301)
399.4170232

>  <Cat> (301)
S7664

>  <Name> (301)
GSK2578215A

>  <Synonyms> (301)
N/A

>  <Target> (301)
LRRK2

>  <Form> (301)
free base

>  <CAS> (301)
1285515-21-0

>  <URL> (301)
http://selleckchem.com/products/gsk2578215a.html

$$$$
GKT137831.cdx
csChFnd80/03292411102D

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>  <Mol_ID> (302)
2907

>  <Formula> (302)
C21H19ClN4O2

>  <MolWeight> (302)
394.85416

>  <Cat> (302)
S7171

>  <Name> (302)
Setanaxib (GKT137831)

>  <Synonyms> (302)
GKT831

>  <Target> (302)
Ferroptosis,NADPH-oxidase,ROS

>  <Form> (302)
free base

>  <CAS> (302)
1218942-37-0

>  <URL> (302)
http://selleckchem.com/products/gkt137831.html

$$$$
GSK-LSD1  dihydrochloride.cdx
csChFnd80/03292411102D

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>  <Mol_ID> (303)
2927

>  <Formula> (303)
C14H22Cl2N2

>  <MolWeight> (303)
289.24388

>  <Cat> (303)
S7574

>  <Name> (303)
GSK-LSD1 2HCl

>  <Synonyms> (303)
N/A

>  <Target> (303)
Histone Demethylase,LSD1

>  <Form> (303)
dihydrochloride

>  <CAS> (303)
2102933-95-7

>  <URL> (303)
http://selleckchem.com/products/gsk-lsd1-2hcl.html

$$$$
Docetaxel Trihydrate.cdx
csChFnd80/03292411102D

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>  <Mol_ID> (304)
2932

>  <Formula> (304)
C43H59NO17

>  <MolWeight> (304)
861.92506

>  <Cat> (304)
S7787

>  <Name> (304)
Docetaxel Trihydrate

>  <Synonyms> (304)
RP56976 (NSC 628503) Trihydrate

>  <Target> (304)
Microtubule Associated

>  <Form> (304)
Trihydrate

>  <CAS> (304)
148408-66-6

>  <URL> (304)
http://selleckchem.com/products/docetaxel-trihydrate.html

$$$$
LM-3572.cdx
csChFnd80/03292411102D

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M  END
>  <Mol_ID> (305)
2937

>  <Formula> (305)
C22H27FN4O2

>  <MolWeight> (305)
398.4737832

>  <Cat> (305)
S7781

>  <Name> (305)
Sunitinib (SU11248)

>  <Synonyms> (305)
SU11248

>  <Target> (305)
Apoptosis related,Autophagy,c-Kit,IRE1,PDGFR,VEGFR

>  <Form> (305)
free base

>  <CAS> (305)
557795-19-4

>  <URL> (305)
http://selleckchem.com/products/sunitinib.html

$$$$
SAR405838 (MI-773).cdx
csChFnd80/03292411102D

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M  END
>  <Mol_ID> (306)
2945

>  <Formula> (306)
C29H34Cl2FN3O3

>  <MolWeight> (306)
562.5029632

>  <Cat> (306)
S7649

>  <Name> (306)
MI-773 (SAR405838)

>  <Synonyms> (306)
N/A

>  <Target> (306)
MDM2/MDMX,p53

>  <Form> (306)
free base

>  <CAS> (306)
1303607-60-4

>  <URL> (306)
http://selleckchem.com/products/mi-773-sar405838.html

$$$$
Ro-3306.cdx
csChFnd80/03292411102D

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M  END
>  <Mol_ID> (307)
2950

>  <Formula> (307)
C18H13N3OS2

>  <MolWeight> (307)
351.44532

>  <Cat> (307)
S7747

>  <Name> (307)
Ro-3306

>  <Synonyms> (307)
N/A

>  <Target> (307)
Apoptosis related,Bcl-2,CDK

>  <Form> (307)
free base

>  <CAS> (307)
872573-93-8

>  <URL> (307)
http://selleckchem.com/products/ro-3306.html

$$$$
CB-839.cdx
csChFnd80/03292411102D

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M  END
>  <Mol_ID> (308)
2958

>  <Formula> (308)
C26H24F3N7O3S

>  <MolWeight> (308)
571.5740696

>  <Cat> (308)
S7655

>  <Name> (308)
Telaglenastat (CB-839)

>  <Synonyms> (308)
N/A

>  <Target> (308)
Autophagy,Glutaminase

>  <Form> (308)
free base

>  <CAS> (308)
1439399-58-2

>  <URL> (308)
http://selleckchem.com/products/cb-839.html

$$$$
BPTES.cdx
csChFnd80/03292411102D

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2987

>  <Formula> (309)
C24H24N6O2S3

>  <MolWeight> (309)
524.68136

>  <Cat> (309)
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>  <Name> (309)
BPTES

>  <Synonyms> (309)
N/A

>  <Target> (309)
Glutaminase

>  <Form> (309)
free base

>  <CAS> (309)
314045-39-1

>  <URL> (309)
http://selleckchem.com/products/bptes.html

$$$$
E3330.cdx
csChFnd80/03292411102D

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>  <Mol_ID> (310)
2990

>  <Formula> (310)
C21H30O6

>  <MolWeight> (310)
378.4593

>  <Cat> (310)
S7445

>  <Name> (310)
APX-3330

>  <Synonyms> (310)
E3330

>  <Target> (310)
DNA/RNA Synthesis,NF-¦ÊB

>  <Form> (310)
free base

>  <CAS> (310)
136164-66-4

>  <URL> (310)
http://selleckchem.com/products/e3330.html

$$$$
RG7112 (RO5045337).cdx
csChFnd80/03292411102D

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>  <Mol_ID> (311)
3000

>  <Formula> (311)
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>  <MolWeight> (311)
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>  <Cat> (311)
S7030

>  <Name> (311)
RG-7112

>  <Synonyms> (311)
RO5045337

>  <Target> (311)
MDM2/MDMX,p53

>  <Form> (311)
free base

>  <CAS> (311)
939981-39-2

>  <URL> (311)
http://selleckchem.com/products/rg-7112.html

$$$$
Spautin-1.cdx
csChFnd80/03292411102D

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3006

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>  <Name> (312)
Spautin-1

>  <Synonyms> (312)
N/A

>  <Target> (312)
Apoptosis related,Autophagy,DUB

>  <Form> (312)
free base

>  <CAS> (312)
1262888-28-7

>  <URL> (312)
http://selleckchem.com/products/spautin-1.html

$$$$
DASA-58.cdx
csChFnd80/03292411102D

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M  END
>  <Mol_ID> (313)
3008

>  <Formula> (313)
C19H23N3O6S2

>  <MolWeight> (313)
453.53242

>  <Cat> (313)
S7928

>  <Name> (313)
DASA-58

>  <Synonyms> (313)
N/A

>  <Target> (313)
PKM

>  <Form> (313)
free base

>  <CAS> (313)
1203494-49-8

>  <URL> (313)
http://selleckchem.com/products/dasa-58.html

$$$$
CHS828 (GMX1777).cdx
csChFnd80/03292411102D

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>  <Mol_ID> (314)
3016

>  <Formula> (314)
C19H22ClN5O

>  <MolWeight> (314)
371.86388

>  <Cat> (314)
S8117

>  <Name> (314)
GMX1778 (CHS828)

>  <Synonyms> (314)
N/A

>  <Target> (314)
Apoptosis related,NAMPT

>  <Form> (314)
free base

>  <CAS> (314)
200484-11-3

>  <URL> (314)
http://selleckchem.com/products/gmx1778-chs828.html

$$$$
NCT-501.cdx
csChFnd80/03292411102D

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>  <Mol_ID> (315)
3019

>  <Formula> (315)
C21H32N6O3

>  <MolWeight> (315)
416.51718

>  <Cat> (315)
S7941

>  <Name> (315)
NCT-501

>  <Synonyms> (315)
N/A

>  <Target> (315)
Dehydrogenase

>  <Form> (315)
free base

>  <CAS> (315)
1802088-50-1

>  <URL> (315)
http://selleckchem.com/products/nct-501.html

$$$$
SW033291-1.cdx
csChFnd80/03292411102D

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>  <Mol_ID> (316)
3022

>  <Formula> (316)
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>  <MolWeight> (316)
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>  <Cat> (316)
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>  <Name> (316)
SW033291

>  <Synonyms> (316)
N/A

>  <Target> (316)
Dehydrogenase

>  <Form> (316)
free base

>  <CAS> (316)
459147-39-8

>  <URL> (316)
http://selleckchem.com/products/sw033291.html

$$$$
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>  <Mol_ID> (317)
3024

>  <Formula> (317)
C24H23N5O2

>  <MolWeight> (317)
413.47172

>  <Cat> (317)
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>  <Name> (317)
CB-5083

>  <Synonyms> (317)
N/A

>  <Target> (317)
ATPase,p97

>  <Form> (317)
free base

>  <CAS> (317)
1542705-92-9

>  <URL> (317)
http://selleckchem.com/products/cb-5083.html

$$$$
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csChFnd80/03292411102D

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>  <Mol_ID> (318)
3044

>  <Formula> (318)
C12H15N3O4

>  <MolWeight> (318)
265.2652

>  <Cat> (318)
S8106

>  <Name> (318)
NSC59984

>  <Synonyms> (318)
N/A

>  <Target> (318)
p53

>  <Form> (318)
free base

>  <CAS> (318)
803647-40-7

>  <URL> (318)
http://selleckchem.com/products/nsc59984.html

$$$$
Q-VD-OPh.cdx
csChFnd80/03292411102D

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>  <Mol_ID> (319)
3054

>  <Formula> (319)
C26H25F2N3O6

>  <MolWeight> (319)
513.4900064

>  <Cat> (319)
S7311

>  <Name> (319)
Q-VD-Oph

>  <Synonyms> (319)
Quinoline-Val-Asp-Difluorophenoxymethylketone

>  <Target> (319)
Caspase,HIV

>  <Form> (319)
free base

>  <CAS> (319)
1135695-98-5

>  <URL> (319)
http://selleckchem.com/products/q-vd-oph.html

$$$$
NSC348884.cdx
csChFnd80/03292411102D

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>  <Mol_ID> (320)
3076

>  <Formula> (320)
C38H40N10

>  <MolWeight> (320)
636.7912

>  <Cat> (320)
S8149

>  <Name> (320)
NSC348884

>  <Synonyms> (320)
N/A

>  <Target> (320)
Apoptosis related,p53

>  <Form> (320)
free base

>  <CAS> (320)
81624-55-7

>  <URL> (320)
http://selleckchem.com/products/nsc348884.html

$$$$
LTX-315.cdx
csChFnd80/03292411102D

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M  END
>  <Mol_ID> (321)
3082

>  <Formula> (321)
C78H106N18O9

>  <MolWeight> (321)
1439.79144

>  <Cat> (321)
S8199

>  <Name> (321)
Ruxotemitide (LTX 315)

>  <Synonyms> (321)
Oncopore

>  <Target> (321)
Bcl-2

>  <Form> (321)
free base

>  <CAS> (321)
1345407-05-7

>  <URL> (321)
http://selleckchem.com/products/ltx-315.html

$$$$
AG-120 (Ivosidenib).cdx
csChFnd80/03292411102D

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M  END
>  <Mol_ID> (322)
3084

>  <Formula> (322)
C28H22ClF3N6O3

>  <MolWeight> (322)
582.9608896

>  <Cat> (322)
S8206

>  <Name> (322)
Ivosidenib (AG-120)

>  <Target> (322)
Dehydrogenase

>  <Form> (322)
free base

>  <CAS> (322)
1448347-49-6

>  <URL> (322)
http://selleckchem.com/products/ag-120-Ivosidenib.html

$$$$
PIK-III.cdx
csChFnd80/03292411102D

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>  <Mol_ID> (323)
3090

>  <Formula> (323)
C17H17N7

>  <MolWeight> (323)
319.36378

>  <Cat> (323)
S7683

>  <Name> (323)
PIK-III

>  <Synonyms> (323)
VPS34-IN2

>  <Target> (323)
Autophagy,LC3,PI3K

>  <Form> (323)
free base

>  <CAS> (323)
1383716-40-2

>  <URL> (323)
http://selleckchem.com/products/pik-iii.html

$$$$
AG-221 (Enasidenib).cdx
csChFnd80/03292411102D

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>  <Mol_ID> (324)
3102

>  <Formula> (324)
C19H17F6N7O

>  <MolWeight> (324)
473.3749992

>  <Cat> (324)
S8205

>  <Name> (324)
Enasidenib (AG-221)

>  <Synonyms> (324)
N/A

>  <Target> (324)
Dehydrogenase

>  <Form> (324)
free base

>  <CAS> (324)
1446502-11-9

>  <URL> (324)
http://selleckchem.com/products/ag-221-enasidenib.html

$$$$
MRT68921.cdx
csChFnd80/03292411102D

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A   35
xHCl
M  END
>  <Mol_ID> (325)
3111

>  <Formula> (325)
C26H36N6O2R

>  <MolWeight> (325)
464.60304

>  <Cat> (325)
S7948

>  <Name> (325)
MRT67307 HCl

>  <Synonyms> (325)
N/A

>  <Target> (325)
Autophagy,I¦ÊB/IKK,TBK1,ULK

>  <Form> (325)
hydrochloride

>  <CAS> (325)
1781882-89-0

>  <URL> (325)
https://www.selleckchem.com/products/mrt67307-hcl.html

$$$$
MRT67307.cdx
csChFnd80/03292411102D

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 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
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 20 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 20  1  0  0  0  0
A   33
XHCl
M  END
>  <Mol_ID> (326)
3112

>  <Formula> (326)
C25H34N6OR

>  <MolWeight> (326)
434.57706

>  <Cat> (326)
S7949

>  <Name> (326)
MRT68921 HCl

>  <Synonyms> (326)
N/A

>  <Target> (326)
Autophagy,ULK

>  <Form> (326)
hydrochloride

>  <CAS> (326)
2070014-87-6

>  <URL> (326)
http://selleckchem.com/products/mrt68921.html

$$$$
FCCP.cdx
csChFnd80/03292411102D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    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
    4.8497   11.2000    0.0000 N   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
    0.0000   11.2000    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
    2.4249    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  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
 10 13  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 11 12  3  0  0  0  0
 13 14  3  0  0  0  0
M  END
>  <Mol_ID> (327)
3116

>  <Formula> (327)
C10H5F3N4O

>  <MolWeight> (327)
254.1681096

>  <Cat> (327)
S8276

>  <Name> (327)
FCCP

>  <Synonyms> (327)
Trifluoromethoxy carbonylcyanide phenylhydrazone, Carbonyl cyanide 4-(trifluoromethoxy)phenylhydrazone

>  <Target> (327)
ATPase,OXPHOS

>  <Form> (327)
free base

>  <CAS> (327)
370-86-5

>  <URL> (327)
http://selleckchem.com/products/fccp.html

$$$$
SKF96365.cdx
csChFnd80/03292411102D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.1326    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.8000    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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1326    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    7.0000    0.0000 O   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
    1.1326    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    7.0000    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
    8.4072    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4072    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0445    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2570    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    9.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326   10.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326   10.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1913    9.2820    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 13  1  0  0  0  0
M  END
>  <Mol_ID> (328)
3133

>  <Formula> (328)
C22H27ClN2O3

>  <MolWeight> (328)
402.91438

>  <Cat> (328)
S7999

>  <Name> (328)
SKF96365

>  <Synonyms> (328)
N/A

>  <Target> (328)
TRP Channel

>  <Form> (328)
hydrochloride

>  <CAS> (328)
130495-35-1

>  <URL> (328)
http://selleckchem.com/products/skf96365.html

$$$$
FOMEPIZOLE (fomepizole).cdx
csChFnd80/03292411102D

  6  6  0  0  0  0  0  0  0  0999 V2000
    0.8780    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156    0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    0.8810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761    2.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1990    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
  1  6  1  0  0  0  0
M  END
>  <Mol_ID> (329)
3147

>  <Formula> (329)
C4H6N2

>  <MolWeight> (329)
82.10384

>  <Cat> (329)
S1717

>  <Name> (329)
Fomepizole

>  <Synonyms> (329)
4-methylpyrazole, Antizol, Antizol-Vet

>  <Target> (329)
Dehydrogenase

>  <Form> (329)
free base

>  <CAS> (329)
7554-65-6

>  <URL> (329)
http://selleckchem.com/products/Fomepizole(Antizol).html

$$$$
S4606 Glutathione.cdx
csChFnd80/03292411102D

 20 19  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    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
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 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
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 13  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 14 20  2  0  0  0  0
M  END
>  <Mol_ID> (330)
3148

>  <Formula> (330)
C10H17N3O6S

>  <MolWeight> (330)
307.32348

>  <Cat> (330)
S4606

>  <Name> (330)
Glutathione

>  <Synonyms> (330)
Isethion, Glutathion, Tathion, L-Glutathione reduced, GSH; ¦Ã-L-Glutamyl-L-cysteinyl-glycine

>  <Target> (330)
Glutathione

>  <Form> (330)
free base

>  <CAS> (330)
70-18-8

>  <URL> (330)
http://selleckchem.com/products/glutathione.html

$$$$
S4690 Vitamin E.cdx
csChFnd80/03292411102D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.6403    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    2.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2161    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6854    1.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    2.1347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1058    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3525    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5292    1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    2.2144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9535    1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2022    2.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    1.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    2.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8024    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    3.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0592    3.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 11  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  7 31  1  1  0  0  0
M  END
>  <Mol_ID> (331)
3158

>  <Formula> (331)
C29H50O2

>  <MolWeight> (331)
430.7061

>  <Cat> (331)
S4686

>  <Name> (331)
Vitamin E

>  <Synonyms> (331)
Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (331)
COX,VEGFR

>  <Form> (331)
free base

>  <CAS> (331)
59-02-9

>  <URL> (331)
http://selleckchem.com/products/vitamin-e.html

$$$$
S4706 Eugenol.cdx
csChFnd80/03292411102D

 12 12  0  0  0  0  0  0  0  0999 V2000
    6.0462    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8285    1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422    3.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2587    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8312    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2546    4.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2587    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  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
 11 12  2  0  0  0  0
M  END
>  <Mol_ID> (332)
3172

>  <Formula> (332)
C10H12O2

>  <MolWeight> (332)
164.20108

>  <Cat> (332)
S4706

>  <Name> (332)
Eugenol

>  <Synonyms> (332)
4-Allyl-2-methoxyphenol, 4-Allylguaiacol, Eugenic acid, Allylguaiacol

>  <Target> (332)
Immunology & Inflammation related

>  <Form> (332)
Free Base

>  <CAS> (332)
97-53-0

>  <URL> (332)
http://selleckchem.com/products/eugenol.html

$$$$
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>  <Mol_ID> (333)
3174

>  <Formula> (333)
C23H22N4O3S2

>  <MolWeight> (333)
466.57578

>  <Cat> (333)
S8299

>  <Name> (333)
HA15

>  <Synonyms> (333)
N/A

>  <Target> (333)
HSP (HSP90)

>  <Form> (333)
free base

>  <CAS> (333)
1609402-14-3

>  <URL> (333)
http://selleckchem.com/products/ha15.html

$$$$
PRIMA-1.cdx
csChFnd80/03292411102D

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>  <Mol_ID> (334)
3179

>  <Formula> (334)
C9H15NO3

>  <MolWeight> (334)
185.2203

>  <Cat> (334)
S7723

>  <Name> (334)
PRIMA-1

>  <Synonyms> (334)
2,2-Bis(hydroxymethyl)-3-quinuclidinone

>  <Target> (334)
p53

>  <Form> (334)
free base

>  <CAS> (334)
5608-24-2

>  <URL> (334)
http://selleckchem.com/products/prima-1.html

$$$$
ÐÂ½¨ CS ChemDraw Drawing.cdx
csChFnd80/03292411102D

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>  <Mol_ID> (335)
3183

>  <Formula> (335)
C19H11N3Na2O7S2

>  <MolWeight> (335)
503.41608

>  <Cat> (335)
S8182

>  <Name> (335)
NSC87877

>  <Synonyms> (335)
N/A

>  <Target> (335)
phosphatase

>  <Form> (335)
sodium salt

>  <CAS> (335)
56932-43-5

>  <URL> (335)
http://selleckchem.com/products/nsc87877.html

$$$$
Shikonin.cdx
csChFnd80/03292411102D

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>  <Mol_ID> (336)
3193

>  <Formula> (336)
C16H16O5

>  <MolWeight> (336)
288.29524

>  <Cat> (336)
S8279

>  <Name> (336)
Shikonin (C.I. 75535)

>  <Synonyms> (336)
Anchusin, Anchusa acid, Alkanna Red, Isoarnebin 4, NSC 252844

>  <Target> (336)
Anti-infection,Chloride Channel,COVID-19,NF-¦ÊB,PKM,Proteasome,TNF-alpha

>  <Form> (336)
free base

>  <CAS> (336)
54952-43-1

>  <URL> (336)
http://selleckchem.com/products/shikonin.html

$$$$
S4707 Oleic Acid.cdx
csChFnd80/03292411102D

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>  <Mol_ID> (337)
3214

>  <Formula> (337)
C18H34O2

>  <MolWeight> (337)
282.46136

>  <Cat> (337)
S4707

>  <Name> (337)
Oleic Acid

>  <Synonyms> (337)
Oleate, 9-Octadecenoic Acid, Elaidoic acid

>  <Target> (337)
ATPase

>  <Form> (337)
Free Base

>  <CAS> (337)
112-80-1

>  <URL> (337)
http://selleckchem.com/products/oleic-acid.html

$$$$
ML390.cdx
csChFnd80/03292411102D

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>  <Mol_ID> (338)
3224

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ML390

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Dehydrogenase

>  <Form> (338)
free base

>  <CAS> (338)
2029049-79-2

>  <URL> (338)
http://selleckchem.com/products/ml390.html

$$$$
BDA-366.cdx
csChFnd80/03292411102D

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>  <Mol_ID> (339)
3228

>  <Formula> (339)
C24H29N3O4

>  <MolWeight> (339)
423.50476

>  <Cat> (339)
S7849

>  <Name> (339)
BDA-366

>  <Synonyms> (339)
N/A

>  <Target> (339)
Bcl-2

>  <Form> (339)
free base

>  <CAS> (339)
1909226-00-1

>  <URL> (339)
http://selleckchem.com/products/bda-366.html

$$$$
Rbin-1.cdx
csChFnd80/03292411102D

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>  <Mol_ID> (340)
3239

>  <Formula> (340)
C13H12N4S

>  <MolWeight> (340)
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S8376

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Rbin-1

>  <Synonyms> (340)
Ribozinoindole-1

>  <Target> (340)
DNA/RNA Synthesis

>  <Form> (340)
free base

>  <CAS> (340)
328023-11-6

>  <URL> (340)
http://selleckchem.com/products/rbin-1.html

$$$$
LY2801653 (Merestinib).cdx
csChFnd80/03292411102D

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>  <Mol_ID> (341)
3246

>  <Formula> (341)
C30H22F2N6O3

>  <MolWeight> (341)
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>  <Cat> (341)
S7014

>  <Name> (341)
Merestinib (LY2801653)

>  <Synonyms> (341)
N/A

>  <Target> (341)
Axl,c-Met,DDR,FLT3,Mertk,ROS1

>  <Form> (341)
free base

>  <CAS> (341)
1206799-15-6

>  <URL> (341)
http://selleckchem.com/products/ly2801653-merestinib.html

$$$$
Apoptozole.cdx
csChFnd80/03292411102D

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    5.2271   11.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0157   12.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022   11.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   10.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5897   12.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8903   10.9481    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3773   12.8596    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903   13.3730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4395   12.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401   10.9385    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7401   13.3634    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6520   12.8519    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2145    5.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2564    4.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5898    4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8832    6.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8450    7.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6304    3.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9618    4.2532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3395    2.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847    4.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591    3.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8255    2.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2175    2.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431    3.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9527    3.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7714    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1640    2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7365    3.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9162    4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5664    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9852    1.2630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3777    1.4072    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  1  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
  6 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  6  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  8 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  8  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 10 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 10  1  0  0  0  0
  9 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41  9  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
>  <Mol_ID> (342)
3260

>  <Formula> (342)
C33H25F6N3O3

>  <MolWeight> (342)
625.5603192

>  <Cat> (342)
S8365

>  <Name> (342)
Apoptozole

>  <Synonyms> (342)
Apoptosis Activator VII

>  <Target> (342)
Apoptosis related,HSP (HSP90)

>  <Form> (342)
free base

>  <CAS> (342)
1054543-47-3

>  <URL> (342)
http://selleckchem.com/products/apoptozole.html

$$$$
APR-246 (PRIMA-1MET).cdx
csChFnd80/03292411102D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8647    1.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7349    2.6082    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  3  1  0  0  0  0
  5  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (343)
3263

>  <Formula> (343)
C10H17NO3

>  <MolWeight> (343)
199.24688

>  <Cat> (343)
S7724

>  <Name> (343)
Eprenetapopt (APR-246)

>  <Synonyms> (343)
PRIMA-1MET

>  <Target> (343)
Apoptosis related,Autophagy,p53

>  <Form> (343)
free base

>  <CAS> (343)
5291-32-7

>  <URL> (343)
http://selleckchem.com/products/apr-246-prima-1met.html

$$$$
S4740 Ferulic acid (sodium).cdx
csChFnd80/03292411102D

 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
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9362    2.0433    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (344)
3274

>  <Formula> (344)
C10H9NaO4

>  <MolWeight> (344)
216.16583

>  <Cat> (344)
S4740

>  <Name> (344)
Sodium ferulate

>  <Synonyms> (344)
Ferulic acid sodium salt

>  <Target> (344)
5-HT Receptor

>  <Form> (344)
Sodium salt

>  <CAS> (344)
24276-84-4

>  <URL> (344)
http://selleckchem.com/products/ferulic-acid-sodium.html

$$$$
LCI699.cdx
csChFnd80/03292411102D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.9652    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0979    7.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652    9.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    9.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    7.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    9.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    7.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1777    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1777    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  5  1  0  0  0  0
  1  9  1  6  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  3  0  0  0  0
M  END
>  <Mol_ID> (345)
3281

>  <Formula> (345)
C13H10FN3

>  <MolWeight> (345)
227.2370032

>  <Cat> (345)
S7456

>  <Name> (345)
Osilodrostat (LCI699)

>  <Synonyms> (345)
Osilodrostat

>  <Target> (345)
Hydroxylase,P450 (e.g. CYP17)

>  <Form> (345)
free base

>  <CAS> (345)
928134-65-0

>  <URL> (345)
http://selleckchem.com/products/lci699.html

$$$$

csChFnd80/03292411102D

  1  0  0  0  0  0  0  0  0  0999 V2000
   30.0250  -27.2750    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (346)
3286

>  <Formula> (346)
R

>  <Cat> (346)
S2305

>  <Name> (346)
Grape Seed Extract

>  <Synonyms> (346)
N/A

>  <Target> (346)
Others

>  <CAS> (346)
84929-27-1

>  <URL> (346)
http://selleckchem.com/products/Grape-Seed-Extract.html

$$$$
SAR-020106.cdx
csChFnd80/03292411102D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   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
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 N   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
    3.6373    8.4000    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
   10.9119    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  2 25  1  0  0  0  0
 14 26  1  0  0  0  0
 25 27  3  0  0  0  0
M  END
>  <Mol_ID> (347)
3291

>  <Formula> (347)
C19H19ClN6O

>  <MolWeight> (347)
382.84676

>  <Cat> (347)
S7740

>  <Name> (347)
SAR-020106

>  <Synonyms> (347)
N/A

>  <Target> (347)
Chk

>  <Form> (347)
free base

>  <CAS> (347)
1184843-57-9

>  <URL> (347)
http://selleckchem.com/products/sar-020106.html

$$$$
RRx-001.cdx
csChFnd80/03292411102D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.3356    1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290    2.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356    3.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.3322    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7146    4.6845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9698    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3523    1.3523    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (348)
3294

>  <Formula> (348)
C5H6BrN3O5

>  <MolWeight> (348)
268.02224

>  <Cat> (348)
S8405

>  <Name> (348)
RRx-001

>  <Synonyms> (348)
N/A

>  <Target> (348)
Apoptosis related,Dehydrogenase

>  <Form> (348)
free base

>  <CAS> (348)
925206-65-1

>  <URL> (348)
http://selleckchem.com/products/rrx-001.html

$$$$
BH3I-1.cdx
csChFnd80/03292411102D

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M  END
>  <Mol_ID> (349)
3302

>  <Formula> (349)
C15H14BrNO3S2

>  <MolWeight> (349)
400.31056

>  <Cat> (349)
S8177

>  <Name> (349)
BH3I-1

>  <Synonyms> (349)
N/A

>  <Target> (349)
Bcl-2

>  <Form> (349)
free base

>  <CAS> (349)
300817-68-9

>  <URL> (349)
http://selleckchem.com/products/bh3i-1.html

$$$$
Ac-DEVD-CHO.cdx
csChFnd80/03292411102D

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M  END
>  <Mol_ID> (350)
3355

>  <Formula> (350)
C20H30N4O11

>  <MolWeight> (350)
502.4724

>  <Cat> (350)
S7901

>  <Name> (350)
Ac-DEVD-CHO

>  <Synonyms> (350)
Caspase-3 Inhibitor I, N-Ac-Asp-Glu-Val-Asp-CHO

>  <Target> (350)
Caspase

>  <Form> (350)
free base

>  <CAS> (350)
169332-60-9

>  <URL> (350)
http://selleckchem.com/products/ac-devd-cho.html

$$$$
Marinopyrrole A (Maritoclax).cdx
csChFnd80/03292411102D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (351)
3381

>  <Formula> (351)
C22H12Cl4N2O4

>  <MolWeight> (351)
510.15368

>  <Cat> (351)
S7126

>  <Name> (351)
Marinopyrrole A (Maritoclax)

>  <Synonyms> (351)
N/A

>  <Target> (351)
Bcl-2

>  <Form> (351)
free base

>  <CAS> (351)
1227962-62-0

>  <URL> (351)
http://selleckchem.com/products/marinopyrrole-a-maritoclax.html

$$$$
Tofogliflozin(CSG 452).cdx
csChFnd80/03292411102D

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>  <Mol_ID> (352)
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>  <Formula> (352)
C22H28O7

>  <MolWeight> (352)
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>  <Cat> (352)
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>  <Name> (352)
Tofogliflozin(CSG 452)

>  <Synonyms> (352)
N/A

>  <Target> (352)
SGLT

>  <Form> (352)
hydrate

>  <CAS> (352)
1201913-82-7

>  <URL> (352)
http://selleckchem.com/products/tofogliflozin-csg-452.html

$$$$
Sodium dichloroacetate(DCA).cdx
csChFnd80/03292411102D

  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> (353)
3390

>  <Formula> (353)
C2HCl2NaO2

>  <MolWeight> (353)
150.92391

>  <Cat> (353)
S8615

>  <Name> (353)
Sodium dichloroacetate (DCA)

>  <Synonyms> (353)
Dichloroacetic acid, bichloroacetic acid, BCA

>  <Target> (353)
Apoptosis related,Dehydrogenase,NKCC,ROS

>  <Form> (353)
sodium salt

>  <CAS> (353)
2156-56-1

>  <URL> (353)
http://selleckchem.com/products/sodium-dichloroacetate-dca.html

$$$$
AG-881.cdx
csChFnd80/03292411102D

 27 28  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
    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 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 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    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
    2.4249    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  1  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
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 Cl  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
  7  9  1  0  0  0  0
  9 26  1  0  0  0  0
  9 10  1  1  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  2  0  0  0  0
 15  8  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  1  0  0  0
 26 20  1  0  0  0  0
 26 21  1  0  0  0  0
 14 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (354)
3397

>  <Formula> (354)
C14H13ClF6N6

>  <MolWeight> (354)
414.7366392

>  <Cat> (354)
S8611

>  <Name> (354)
Vorasidenib (AG-881)

>  <Synonyms> (354)
N/A

>  <Target> (354)
Dehydrogenase

>  <Form> (354)
free base

>  <CAS> (354)
1644545-52-7

>  <URL> (354)
http://selleckchem.com/products/ag-881.html

$$$$
NCT-503.cdx
csChFnd80/03292411102D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 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
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    2.1000    0.0000 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
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    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
   13.3368    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
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  2  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
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  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> (355)
3401

>  <Formula> (355)
C20H23F3N4S

>  <MolWeight> (355)
408.4836296

>  <Cat> (355)
S8619

>  <Name> (355)
NCT-503

>  <Synonyms> (355)
N/A

>  <Target> (355)
Dehydrogenase

>  <Form> (355)
free base

>  <CAS> (355)
1916571-90-8

>  <URL> (355)
http://selleckchem.com/products/nct-503.html

$$$$
Azoramide.cdx
csChFnd80/03292411102D

 20 21  0  0  0  0  0  0  0  0999 V2000
   12.6218    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0218    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7218    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0218    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6218    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9218    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5218    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1218    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6989    2.3451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3674    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3674    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6989    0.0798    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2348    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    2.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    2.9888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    2.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    3.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    1.0270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  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  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (356)
3403

>  <Formula> (356)
C15H17ClN2OS

>  <MolWeight> (356)
308.82628

>  <Cat> (356)
S8304

>  <Name> (356)
Azoramide

>  <Synonyms> (356)
N/A

>  <Target> (356)
PERK

>  <Form> (356)
free base

>  <CAS> (356)
932986-18-0

>  <URL> (356)
http://selleckchem.com/products/azoramide.html

$$$$
S3631 (S)-Methylisothiourea sulfate.cdx
csChFnd80/03292411102D

  6  4  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4926    0.7480    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
A    6
?0.5H2SO4?
M  END
>  <Mol_ID> (357)
3413

>  <Formula> (357)
C2H6N2RS

>  <MolWeight> (357)
90.14744

>  <Cat> (357)
S3631

>  <Name> (357)
(S)-Methylisothiourea sulfate

>  <Synonyms> (357)
N/A

>  <Target> (357)
ROS

>  <Form> (357)
sulfate

>  <CAS> (357)
867-44-7

>  <URL> (357)
http://selleckchem.com/products/s-methylisothiourea-sulfate.html

$$$$
PKM2 inhibitor(compound 3k).cdx
csChFnd80/03292411102D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    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
    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 S   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
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  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
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
>  <Mol_ID> (358)
3419

>  <Formula> (358)
C18H19NO2S2

>  <MolWeight> (358)
345.47896

>  <Cat> (358)
S8616

>  <Name> (358)
PKM2 inhibitor(compound 3k)

>  <Synonyms> (358)
PKM2-IN-1

>  <Target> (358)
PKM

>  <Form> (358)
free base

>  <CAS> (358)
94164-88-2

>  <URL> (358)
http://selleckchem.com/products/pkm2-inhibitor-compound-3k.html

$$$$
Diphenyleneiodonium chloride (DPI).cdx
csChFnd80/03292411102D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.9260    1.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983    2.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7447    3.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187    4.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464    4.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224    1.4396    0.0000 I   0  3  0  0  0  0  0  0  0  0  0  0
    4.5634    2.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1446    3.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9298    1.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8773    2.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4584    4.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0921    4.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    0.0000    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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  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
M  END
>  <Mol_ID> (359)
3429

>  <Formula> (359)
C12H8ClI

>  <MolWeight> (359)
314.54939

>  <Cat> (359)
S8639

>  <Name> (359)
Diphenyleneiodonium chloride (DPI)

>  <Synonyms> (359)
N/A

>  <Target> (359)
NADPH-oxidase,NOS,ROS,TRP Channel

>  <Form> (359)
chloride

>  <CAS> (359)
4673-26-1

>  <URL> (359)
http://selleckchem.com/products/diphenyleneiodonium-chloride-dpi.html

$$$$
LYN-1604.cdx
csChFnd80/03292411102D

 42 43  0  0  0  0  0  0  0  0999 V2000
    9.6749    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6749    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8873    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0997    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0997    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8873    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4624    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3122    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3122    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.5246    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3122    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5246    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9495    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7371    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9495    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9495    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7371    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5246    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9495    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1619    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7992    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7992    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5868    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1619    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3744    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1619    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5868    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7992    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5868    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7992    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7992   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0117    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7992    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0117    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5868    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   26.9876    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   26.9876    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 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
 18 19  1  0  0  0  0
 19 12  1  0  0  0  0
 14 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 14  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 23  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (360)
3430

>  <Formula> (360)
C33H45Cl4N3O2

>  <MolWeight> (360)
657.5413

>  <Cat> (360)
S8597

>  <Name> (360)
LYN-1604

>  <Synonyms> (360)
N/A

>  <Target> (360)
Autophagy,ULK

>  <Form> (360)
dihydrochloride

>  <CAS> (360)
2088939-99-3

>  <URL> (360)
http://selleckchem.com/products/lyn-1604.html

$$$$
COTI-2.cdx
csChFnd80/03292411102D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 N   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    9.1000    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
    6.0622   11.2000    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    9.1000    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
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    8.4870   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 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 17  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 19  1  0  0  0  0
M  END
>  <Mol_ID> (361)
3436

>  <Formula> (361)
C19H22N6S

>  <MolWeight> (361)
366.48318

>  <Cat> (361)
S8580

>  <Name> (361)
COTI-2

>  <Synonyms> (361)
N/A

>  <Target> (361)
p53

>  <Form> (361)
free base

>  <CAS> (361)
1039455-84-9

>  <URL> (361)
http://selleckchem.com/products/coti-2.html

$$$$
3PO.cdx
csChFnd80/03292411102D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  9 10  1  0  0  0  0
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 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
M  END
>  <Mol_ID> (362)
3448

>  <Formula> (362)
C13H10N2O

>  <MolWeight> (362)
210.2313

>  <Cat> (362)
S7639

>  <Name> (362)
3PO

>  <Synonyms> (362)
3-(3-pyridinyl)-1-(4-pyridinyl)-2-propen-1-one

>  <Target> (362)
PFKFB

>  <Form> (362)
free base

>  <CAS> (362)
18550-98-6

>  <URL> (362)
http://selleckchem.com/products/3po.html

$$$$
S5146 3-Methylpyrazole.cdx
csChFnd80/03292411102D

  6  6  0  0  0  0  0  0  0  0999 V2000
    2.1419    1.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3362    2.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3362    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419    1.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (363)
3449

>  <Formula> (363)
C4H6N2

>  <MolWeight> (363)
82.10384

>  <Cat> (363)
S5146

>  <Name> (363)
3-Methylpyrazole

>  <Synonyms> (363)
3-MP

>  <Target> (363)
Dehydrogenase

>  <Form> (363)
free base

>  <CAS> (363)
1453-58-3

>  <URL> (363)
http://selleckchem.com/products/3-methylpyrazole.html

$$$$
S5107 Flavin mononucleotide.cdx
csChFnd80/03292411102D

 32 33  0  0  0  0  0  0  0  0999 V2000
    9.2604    5.5987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0598    6.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4846    6.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2604    4.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0716    7.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8415    5.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4964    7.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6911    5.5782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2899    8.3986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8651    8.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9064    6.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8422    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4197    5.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9212    7.6679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1189    5.5629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8411    1.3994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2660    1.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374    8.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6281    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8411    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2034    2.0999    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
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    1.9909    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    0.8874    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  1  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 21  2  0  0  0  0
 14 19  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  6  0  0  0
 17 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (364)
3459

>  <Formula> (364)
C17H20N4NaO9P

>  <MolWeight> (364)
478.325631

>  <Cat> (364)
S5107

>  <Name> (364)
Riboflavin phosphate sodium

>  <Synonyms> (364)
Flavin mononucleotide, riboflavin-5'-phosphate, FMN, Vitamin B2 Phosphate Sodium Salt

>  <Target> (364)
Others

>  <Form> (364)
phosphate sodium

>  <CAS> (364)
130-40-5

>  <URL> (364)
http://selleckchem.com/products/flavin-mononucleotide.html

$$$$
S3852 L-Theanine.cdx
csChFnd80/03292411102D

 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
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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> (365)
3462

>  <Formula> (365)
C7H14N2O3

>  <MolWeight> (365)
174.19766

>  <Cat> (365)
S3852

>  <Name> (365)
L-Theanine

>  <Synonyms> (365)
N/A

>  <Target> (365)
Others

>  <Form> (365)
free base

>  <CAS> (365)
3081-61-6

>  <URL> (365)
http://selleckchem.com/products/l-theanine.html

$$$$
S5169 2,6-Dihydroxyanthraquinone.cdx
csChFnd80/03292411102D

 18 20  0  0  0  0  0  0  0  0999 V2000
    7.2709    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4843    3.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4861    2.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    4.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    3.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8460    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0594    3.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6958    4.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  5 16  1  0  0  0  0
  1 16  2  0  0  0  0
 10 17  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (366)
3469

>  <Formula> (366)
C14H8O4

>  <MolWeight> (366)
240.21092

>  <Cat> (366)
S5169

>  <Name> (366)
2,6-Dihydroxyanthraquinone

>  <Synonyms> (366)
Anthraflavic acid, Anthraflavin

>  <Target> (366)
P450 (e.g. CYP17)

>  <Form> (366)
free base

>  <CAS> (366)
84-60-6

>  <URL> (366)
http://selleckchem.com/products/2-6-dihydroxyanthraquinone.html

$$$$
CA3.cdx
csChFnd80/03292411102D

 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> (367)
3471

>  <Formula> (367)
C23H27N3O5S2

>  <MolWeight> (367)
489.60758

>  <Cat> (367)
S8661

>  <Name> (367)
CA3 (CIL56)

>  <Synonyms> (367)
N/A

>  <Target> (367)
Ferroptosis,ROS,TEAD,YAP

>  <Form> (367)
free base

>  <CAS> (367)
300802-28-2

>  <URL> (367)
http://selleckchem.com/products/ca3.html

$$$$
S4786 S-Methyl-L-cysteine.cdx
csChFnd80/03292411102D

  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> (368)
3483

>  <Formula> (368)
C4H9NO2S

>  <MolWeight> (368)
135.18476

>  <Cat> (368)
S4786

>  <Name> (368)
S-Methyl-L-cysteine

>  <Synonyms> (368)
S-Methylcysteine

>  <Target> (368)
Others

>  <Form> (368)
free base

>  <CAS> (368)
1187-84-4

>  <URL> (368)
http://selleckchem.com/products/s-methyl-l-cysteine.html

$$$$
S5159 Doxycycline.cdx
csChFnd80/03292411102D

 34 37  0  0  0  0  0  0  0  0999 V2000
    7.2561    2.6311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2561    4.0359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4718    1.9287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0450    1.9287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0450    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2229    5.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4952    0.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    2.6311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0450    0.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8938    1.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    1.9287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6329    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8938    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    0.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1047    4.0359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8938    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    1.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3123    1.2803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    1.6778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7250    0.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 31  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  1  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 14  2  0  0  0  0
 10 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 26  1  0  0  0  0
 20 22  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
M  END
>  <Mol_ID> (369)
3518

>  <Formula> (369)
C22H24N2O8

>  <MolWeight> (369)
444.43456

>  <Cat> (369)
S5159

>  <Name> (369)
Doxycycline

>  <Synonyms> (369)
Vibramycin, Doxytetracycline, Doxiciclina, Doxycyclinum

>  <Target> (369)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Bacterial,MMP

>  <Form> (369)
free base

>  <CAS> (369)
564-25-0

>  <URL> (369)
http://selleckchem.com/products/doxycycline.html

$$$$
UNC0642.cdx
csChFnd80/03292411102D

 39 43  0  0  0  0  0  0  0  0999 V2000
    5.0373    4.4900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    5.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    2.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9492    2.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0956    0.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4650    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1650    1.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2282    2.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    6.5900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    7.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    8.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    9.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    8.6899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    7.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    6.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    8.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   10.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    2.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9900    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
  2 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 37  1  0  0  0  0
 37 32  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
M  END
>  <Mol_ID> (370)
3520

>  <Formula> (370)
C29H44F2N6O2

>  <MolWeight> (370)
546.6954664

>  <Cat> (370)
S7230

>  <Name> (370)
UNC0642

>  <Synonyms> (370)
N/A

>  <Target> (370)
G9a/GLP,Histone Methyltransferase

>  <Form> (370)
free base

>  <CAS> (370)
1481677-78-4

>  <URL> (370)
http://selleckchem.com/products/unc0642.html

$$$$
S5208 Ciprofloxacin hydrochloride hydrate.cdx
csChFnd80/03292411102D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0623    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    2.6089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    2.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933    4.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    6.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    4.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    2.6089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7113    5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    5.4045    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9200    4.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7113    6.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    0.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7042    0.1180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7042    1.5764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  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
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (371)
3550

>  <Formula> (371)
C17H21ClFN3O4

>  <MolWeight> (371)
385.8177432

>  <Cat> (371)
S5208

>  <Name> (371)
Ciprofloxacin hydrochloride hydrate

>  <Synonyms> (371)
Ciloxan, Ceprimax, Oftacilox,Bay-09867 hydrochloride hydrate

>  <Target> (371)
Antibiotics,Bacterial

>  <Form> (371)
hydrochloride hydrate

>  <CAS> (371)
86393-32-0

>  <URL> (371)
http://selleckchem.com/products/ciprofloxacin-hydrochloride-hydrate.html

$$$$
S5058 Revaprazan Hydrochloride.cdx
csChFnd80/03292411102D

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.0619    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    7.0122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0603    4.9116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    7.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    6.3138    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4852    4.9095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    6.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510    8.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    2.8106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    8.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    9.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4835    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9043    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    8.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1167    0.0027    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4839    0.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6777    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8963    2.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7025    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    4.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    6.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    7.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    9.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    8.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017    1.9133    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
 10  2  1  0  0  0  0
  4  3  1  0  0  0  0
 11  4  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
 16  5  1  0  0  0  0
  9  6  1  0  0  0  0
 22  6  1  0  0  0  0
  7  8  1  0  0  0  0
 24  8  1  0  0  0  0
 23  9  1  0  0  0  0
  9 12  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 12 13  1  0  0  0  0
 25 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19 14  2  0  0  0  0
 15 21  1  0  0  0  0
 17 15  1  0  0  0  0
 20 15  2  0  0  0  0
 21 18  2  0  0  0  0
 20 19  1  0  0  0  0
 26 23  2  0  0  0  0
 27 25  2  0  0  0  0
 27 26  1  0  0  0  0
M  END
>  <Mol_ID> (372)
3562

>  <Formula> (372)
C22H24ClFN4

>  <MolWeight> (372)
398.9041632

>  <Cat> (372)
S5058

>  <Name> (372)
Revaprazan Hydrochloride

>  <Synonyms> (372)
YH1885

>  <Target> (372)
ATPase,Proton Pump

>  <Form> (372)
HCl

>  <CAS> (372)
178307-42-1

>  <URL> (372)
http://selleckchem.com/products/revaprazan-hydrochloride.html

$$$$
S5304 2-Acetylphenothiazine.cdx
csChFnd80/03292411102D

 17 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (373)
3577

>  <Formula> (373)
C14H11NOS

>  <MolWeight> (373)
241.30824

>  <Cat> (373)
S5304

>  <Name> (373)
2-Acetylphenothiazine (ML171)

>  <Synonyms> (373)
2-APT

>  <Target> (373)
NADPH-oxidase

>  <Form> (373)
free base

>  <CAS> (373)
6631-94-3

>  <URL> (373)
http://selleckchem.com/products/2-acetylphenothiazine-ml171.html

$$$$
S4827 Manganese chloride.cdx
csChFnd80/03292411102D

  3  2  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 Mn  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
    0.0000    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
M  END
>  <Mol_ID> (374)
3582

>  <Formula> (374)
Cl2Mn

>  <MolWeight> (374)
125.844049

>  <Cat> (374)
S4827

>  <Name> (374)
Manganese chloride

>  <Synonyms> (374)
N/A

>  <Target> (374)
Others

>  <Form> (374)
free base

>  <CAS> (374)
7773-01-5

>  <URL> (374)
http://selleckchem.com/products/manganese-chloride.html

$$$$
S4862 Squalene.cdx
csChFnd80/03292411102D

 30 29  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    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
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    1.4000    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
   24.2487    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    1.4000    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
  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
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (375)
3586

>  <Formula> (375)
C30H50

>  <MolWeight> (375)
410.718

>  <Cat> (375)
S4862

>  <Name> (375)
Squalene

>  <Synonyms> (375)
Spinacene, Supraene, trans-Squalene

>  <Target> (375)
Fungal

>  <Form> (375)
free base

>  <CAS> (375)
111-02-4

>  <URL> (375)
http://selleckchem.com/products/squalene.html

$$$$
S4970 Nerol.cdx
csChFnd80/03292411102D

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (376)
3591

>  <Formula> (376)
C10H18O

>  <MolWeight> (376)
154.24932

>  <Cat> (376)
S4970

>  <Name> (376)
Nerol

>  <Synonyms> (376)
Cis-Geraniol, Neryl alcohol

>  <Target> (376)
Fungal,ROS

>  <Form> (376)
free base

>  <CAS> (376)
106-25-2

>  <URL> (376)
http://selleckchem.com/products/nerol.html

$$$$
KPT-9274.cdx
csChFnd80/03292411102D

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    1.2124    4.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    3.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.3539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1909    2.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    4.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5277    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2277    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4277    7.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6277    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.8277    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5277    6.2497    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
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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
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 29 24  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 38  1  0  0  0  0
 38 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 32  1  0  0  0  0
 38 37  1  0  0  0  0
 38 39  1  0  0  0  0
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 44 23  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
>  <Mol_ID> (377)
3594

>  <Formula> (377)
C35H29F3N4O3

>  <MolWeight> (377)
610.6249696

>  <Cat> (377)
S8444

>  <Name> (377)
KPT 9274 ( ATG-019)

>  <Synonyms> (377)
N/A

>  <Target> (377)
NAMPT,PAK

>  <Form> (377)
free base

>  <CAS> (377)
1643913-93-2

>  <URL> (377)
http://selleckchem.com/products/kpt-9274.html

$$$$
S5082VitaminK2.cdx
csChFnd80/03292411102D

 33 34  0  0  0  0  0  0  0  0999 V2000
    3.6372    1.4000    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
    4.8496    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2744    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5487    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7612    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9736    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0355    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2480    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1861    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0619    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  6  7  2  0  0  0  0
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  8  9  2  0  0  0  0
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  1 10  1  0  0  0  0
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  4 12  2  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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M  END
>  <Mol_ID> (378)
3618

>  <Formula> (378)
C31H40O2

>  <MolWeight> (378)
444.6481

>  <Cat> (378)
S5082

>  <Name> (378)
Vitamin K2

>  <Synonyms> (378)
Menaquinone

>  <Target> (378)
Vitamin

>  <Form> (378)
free base

>  <CAS> (378)
863-61-6

>  <URL> (378)
http://selleckchem.com/products/vitamin-k2.html

$$$$
S5097 Methotrexate disodium.cdx
csChFnd80/03292411102D

 35 35  0  0  0  0  0  0  0  0999 V2000
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    6.0817    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    0.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    4.2201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  5  3  1  6  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
  8 10  1  0  0  0  0
  3 11  2  0  0  0  0
  3 12  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
 14 19  2  0  0  0  0
 13 20  2  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 24 33  2  0  0  0  0
 28 33  1  0  0  0  0
 27 34  1  0  0  0  0
 25 35  1  0  0  0  0
 23 30  1  0  0  0  0
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 17 21  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (379)
3620

>  <Formula> (379)
C20H20N8Na2O5

>  <MolWeight> (379)
498.40294

>  <Cat> (379)
S5097

>  <Name> (379)
Methotrexate disodium

>  <Synonyms> (379)
N/A

>  <Target> (379)
Dehydrogenase,DHFR

>  <Form> (379)
disodium salt

>  <CAS> (379)
7413-34-5

>  <URL> (379)
http://selleckchem.com/products/methotrexate-disodium.html

$$$$
S5037 Phenazine methosulfate.cdx
csChFnd80/03292411102D

 21 22  0  0  0  0  0  0  0  0999 V2000
   10.8217    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8217    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6093    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.0341    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6093    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0341    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3968    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6093    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2466    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3968    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2466    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1844    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1844    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9719    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9719    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2101    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    3.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9101    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2101    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  6  1  0  0  0  0
  2  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (380)
3632

>  <Formula> (380)
C14H14N2O4S

>  <MolWeight> (380)
306.33696

>  <Cat> (380)
S5037

>  <Name> (380)
Phenazine methosulfate

>  <Synonyms> (380)
N-Methylphenazonium methosulfate, 5-Methylphenazinium methyl sulfate

>  <Target> (380)
Others

>  <Form> (380)
methosulfate

>  <CAS> (380)
299-11-6

>  <URL> (380)
http://selleckchem.com/products/phenazine-methosulfate.html

$$$$
S4999 Avermectin B1.cdx
csChFnd80/03292411102D

 65 71  0  0  0  0  0  0  0  0999 V2000
   18.7965    9.5261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7680    8.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5473   10.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0316    8.8586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5329    7.4816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3122    9.5684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   20.0316   11.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3122    8.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5046    6.1188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6069    2.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6352    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8136    5.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6688    1.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6069    6.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 36  1  0  0  0  0
 29 37  2  0  0  0  0
 31 38  1  0  0  0  0
 39 32  1  6  0  0  0
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 33 41  1  6  0  0  0
 35 42  1  1  0  0  0
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 39 44  1  0  0  0  0
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M  END
>  <Mol_ID> (381)
3640

>  <Formula> (381)
C48H72O14

>  <MolWeight> (381)
873.07688

>  <Cat> (381)
S4999

>  <Name> (381)
Avermectin B1

>  <Synonyms> (381)
abamectin

>  <Target> (381)
Parasite

>  <CAS> (381)
71751-41-2

>  <URL> (381)
http://selleckchem.com/products/avermectin.html

$$$$
S5226 L-carnosine.cdx
csChFnd80/03292411102D

 16 16  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.7721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
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 10 14  2  0  0  0  0
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 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (382)
3643

>  <Formula> (382)
C9H14N4O3

>  <MolWeight> (382)
226.23246

>  <Cat> (382)
S5226

>  <Name> (382)
L-carnosine

>  <Synonyms> (382)
Karnozin

>  <Target> (382)
Others

>  <Form> (382)
free base

>  <CAS> (382)
305-84-0

>  <URL> (382)
http://selleckchem.com/products/l-carnosine.html

$$$$
S5269 J147.cdx
csChFnd80/03292411102D

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   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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  1  4  1  0  0  0  0
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  2 25  1  0  0  0  0
M  END
>  <Mol_ID> (383)
3648

>  <Formula> (383)
C18H17F3N2O2

>  <MolWeight> (383)
350.3349896

>  <Cat> (383)
S5269

>  <Name> (383)
J147

>  <Synonyms> (383)
N/A

>  <Target> (383)
MAO

>  <Form> (383)
free base

>  <CAS> (383)
1146963-51-0

>  <URL> (383)
http://selleckchem.com/products/j147.html

$$$$
S5312  Urolithin A.cdx
csChFnd80/03292411102D

 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
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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
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  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  2  7  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 11  2  0  0  0  0
  5 15  2  0  0  0  0
 12 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <Mol_ID> (384)
3657

>  <Formula> (384)
C13H8O4

>  <MolWeight> (384)
228.20022

>  <Cat> (384)
S5312

>  <Name> (384)
Urolithin A

>  <Synonyms> (384)
3,8-Dihydroxy Urolithin; 2',7-Dihydroxy-3,4-benzocoumarin

>  <Target> (384)
Mitophagy

>  <Form> (384)
free base

>  <CAS> (384)
1143-70-0

>  <URL> (384)
http://selleckchem.com/products/urolithin-a.html

$$$$
S5243 Ruxolitinib  Phosphate.cdx
csChFnd80/03292411102D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2083    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478    2.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709    1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480    0.2605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3465    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371    7.4831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1678    8.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9496    8.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5542    2.8229    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
  6  4  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  9  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 14 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  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  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 16  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (385)
3668

>  <Formula> (385)
C17H21N6O4P

>  <MolWeight> (385)
404.360201

>  <Cat> (385)
S5243

>  <Name> (385)
Ruxolitinib Phosphate

>  <Synonyms> (385)
INCB018424, INC424

>  <Target> (385)
Apoptosis related,Autophagy,JAK,Mitophagy

>  <Form> (385)
phosphate

>  <CAS> (385)
1092939-17-7

>  <URL> (385)
http://selleckchem.com/products/ruxolitinib-phosphate.html

$$$$
S5314 HTHQ.cdx
csChFnd80/03292411102D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    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
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 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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    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  7 11  1  0  0  0  0
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 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (386)
3675

>  <Formula> (386)
C15H24O2

>  <MolWeight> (386)
236.34986

>  <Cat> (386)
S5314

>  <Name> (386)
HTHQ (1-O-Hexyl-2,3,5-trimethylhydroquinone)

>  <Synonyms> (386)
N/A

>  <Target> (386)
ROS

>  <CAS> (386)
148081-72-5

>  <URL> (386)
http://selleckchem.com/products/hthq-1-o-hexyl-2-3-5-trimethylhydroquinone.html

$$$$
S5316 NU2058.cdx
csChFnd80/03292411102D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.8434    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  1  2  0  0  0  0
  2  6  1  0  0  0  0
  5  2  2  0  0  0  0
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 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
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 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
M  END
>  <Mol_ID> (387)
3676

>  <Formula> (387)
C12H17N5O

>  <MolWeight> (387)
247.29628

>  <Cat> (387)
S5316

>  <Name> (387)
NU2058

>  <Synonyms> (387)
O(6)-Cyclohexylmethylguanine

>  <Target> (387)
CDK

>  <Form> (387)
free base

>  <CAS> (387)
161058-83-9

>  <URL> (387)
http://selleckchem.com/products/nu2058.html

$$$$
S5317 UK 5099.cdx
csChFnd80/03292411102D

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.0509    9.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5814    5.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  3  0  0  0  0
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M  END
>  <Mol_ID> (388)
3677

>  <Formula> (388)
C18H12N2O2

>  <MolWeight> (388)
288.30008

>  <Cat> (388)
S5317

>  <Name> (388)
UK 5099

>  <Synonyms> (388)
PF-1005023

>  <Target> (388)
Mitochondrial pyruvate carrier

>  <CAS> (388)
56396-35-1

>  <URL> (388)
http://selleckchem.com/products/uk5099.html

$$$$
S5340 3-Aminopropionitrile fumarate.cdx
csChFnd80/03292411102D

 18 15  0  0  0  0  0  0  0  0999 V2000
   10.9914    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7790    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2039    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4080    1.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6944    0.6610    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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  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
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 16 18  3  0  0  0  0
M  END
>  <Mol_ID> (389)
3707

>  <Formula> (389)
C10H16N4O4

>  <MolWeight> (389)
256.25844

>  <Cat> (389)
S5340

>  <Name> (389)
3-Aminopropionitrile fumarate

>  <Synonyms> (389)
Beta-Aminopropionitrile fumarate

>  <Target> (389)
Others

>  <Form> (389)
fumarate

>  <CAS> (389)
2079-89-2

>  <URL> (389)
http://selleckchem.com/products/3-aminopropionitrile-fumarate.html

$$$$
bpV (HOpic).cdx
csChFnd80/03292411102D

 18 19  0  0  0  0  0  0  0  0999 V2000
   13.5013    3.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    1.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7137    1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9261    1.7523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9261    3.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7137    3.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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   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
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 13 14  1  0  0  0  0
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  7 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (390)
3731

>  <Formula> (390)
C6H4K2NO8V

>  <MolWeight> (390)
347.23596

>  <Cat> (390)
S8651

>  <Name> (390)
bpV (HOpic)

>  <Synonyms> (390)
Bisperoxovanadium (HOpic)

>  <Target> (390)
PTEN

>  <Form> (390)
potassium

>  <CAS> (390)
722494-26-0

>  <URL> (390)
http://selleckchem.com/products/bpv-hopic.html

$$$$
PK11007.cdx
csChFnd80/03292411102D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  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> (391)
3737

>  <Formula> (391)
C6H5ClN2O4S

>  <MolWeight> (391)
236.6329

>  <Cat> (391)
S8728

>  <Name> (391)
PK11000

>  <Synonyms> (391)
N/A

>  <Target> (391)
p53

>  <Form> (391)
free base

>  <CAS> (391)
38275-34-2

>  <URL> (391)
https://www.selleckchem.com/products/pk11000.html

$$$$
S4845 Rabeprazole.cdx
csChFnd80/03292411102D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4344    3.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344    1.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5937    2.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0136    1.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9905    2.4337    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    6.6923    1.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8083    2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2626    2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2024    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9769    1.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9498    3.6599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3781    3.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  2  6  1  0  0  0  0
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  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (392)
3743

>  <Formula> (392)
C18H21N3O3S

>  <MolWeight> (392)
359.44264

>  <Cat> (392)
S4845

>  <Name> (392)
Rabeprazole

>  <Synonyms> (392)
LY307640

>  <Target> (392)
Proton Pump

>  <Form> (392)
free base

>  <CAS> (392)
117976-89-3

>  <URL> (392)
http://selleckchem.com/products/rabeprazole.html

$$$$
S4853 Ecabet sodium.cdx
csChFnd80/03292411102D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4246    4.8817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6320    5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2126    5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8446    4.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    6.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    2.7894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6320    2.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6670    2.1054    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
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  1  4  1  0  0  0  0
  1  5  1  1  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 27  1  6  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
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  8 15  1  6  0  0  0
  8 16  1  1  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  2  0  0  0  0
 13 18  1  0  0  0  0
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 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
M  END
>  <Mol_ID> (393)
3746

>  <Formula> (393)
C20H27NaO5S

>  <MolWeight> (393)
402.48015

>  <Cat> (393)
S4853

>  <Name> (393)
Ecabet sodium

>  <Synonyms> (393)
TA-2711, TA-2711E

>  <Target> (393)
ROS

>  <Form> (393)
sodium salt

>  <CAS> (393)
86408-72-2

>  <URL> (393)
http://selleckchem.com/products/ecabet-sodium.html

$$$$
S5154 Tetrahydropiperine.cdx
csChFnd80/03292411102D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
>  <Mol_ID> (394)
3763

>  <Formula> (394)
C17H23NO3

>  <MolWeight> (394)
289.36942

>  <Cat> (394)
S5154

>  <Name> (394)
Tetrahydropiperine

>  <Synonyms> (394)
Cosmoperine

>  <Target> (394)
Others

>  <Form> (394)
free base

>  <CAS> (394)
23434-88-0

>  <URL> (394)
http://selleckchem.com/products/tetrahydropiperine.html

$$$$
S5266 Stiripentol.cdx
csChFnd80/03292411102D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.1260    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260    0.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151    2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815    2.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815    0.2984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5100    2.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5126    0.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7225    2.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9310    2.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1454    2.8382    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.3569    2.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1454    4.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5693    1.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6572    0.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0572    3.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (395)
3773

>  <Formula> (395)
C14H18O3

>  <MolWeight> (395)
234.29092

>  <Cat> (395)
S5266

>  <Name> (395)
Stiripentol

>  <Synonyms> (395)
BCX2600

>  <Target> (395)
P450 (e.g. CYP17)

>  <CAS> (395)
49763-96-4

>  <URL> (395)
http://selleckchem.com/products/stiripentol.html

$$$$
S5425 Phenylglyoxal hydrate.cdx
csChFnd80/03292411102D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4254    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630    1.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <Mol_ID> (396)
3804

>  <Formula> (396)
C8H8O3

>  <MolWeight> (396)
152.14732

>  <Cat> (396)
S5425

>  <Name> (396)
Phenylglyoxal hydrate

>  <Synonyms> (396)
1-Phenylethanedione hydrate

>  <Target> (396)
Dehydrogenase

>  <Form> (396)
free base

>  <CAS> (396)
1075-06-5

>  <URL> (396)
http://selleckchem.com/products/phenylglyoxal-hydrate.html

$$$$
S5435 Quinacrine Dihydrochloride Dihydrate.cdx
csChFnd80/03292411102D

 32 30  0  0  0  0  0  0  0  0999 V2000
   14.9307    2.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1328    2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7080    2.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9307    4.2128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1225    0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3504    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6977    0.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5007    2.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1428    4.9126    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.9050    0.0178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3298    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5602    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4802    0.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2832    2.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3713    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1428    6.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5473    0.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7684    2.7842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2704    0.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5512    4.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9805    2.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0621    0.0514    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.7918    4.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9654    4.8459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2090    4.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9654    6.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3811    4.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2095    6.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   23.0400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   23.0400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   23.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   23.0400    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  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  2  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (397)
3813

>  <Formula> (397)
C23H36Cl3N3O3

>  <MolWeight> (397)
508.90924

>  <Cat> (397)
S5435

>  <Name> (397)
Quinacrine Dihydrochloride Dihydrate

>  <Synonyms> (397)
Mepacrine Dihydrochloride Dihydrate

>  <Target> (397)
Others

>  <Form> (397)
dihydrochloride, dihydrate

>  <CAS> (397)
6151-30-0

>  <URL> (397)
http://selleckchem.com/products/quinacrine-dihydrochloride-dihydrate.html

$$$$
S5440 Berberine Sulfate.cdx
csChFnd80/03292411102D

 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
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  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
 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> (398)
3817

>  <Formula> (398)
C20H19NO8S

>  <MolWeight> (398)
433.43176

>  <Cat> (398)
S5440

>  <Name> (398)
Berberine Sulfate

>  <Synonyms> (398)
Umbellatine Sulfate

>  <Target> (398)
Bacterial

>  <Form> (398)
sulfate

>  <CAS> (398)
633-66-9

>  <URL> (398)
http://selleckchem.com/products/berberine-sulfate.html

$$$$
S5452 Sanguinarine chloride.cdx
csChFnd80/03292411102D

 26 30  0  0  0  0  0  0  0  0999 V2000
    5.7157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    3.6373    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.8157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    4.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8525    3.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9852    1.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1315    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3547    5.2983    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 13  2  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (399)
3822

>  <Formula> (399)
C20H14ClNO4

>  <MolWeight> (399)
367.78246

>  <Cat> (399)
S5452

>  <Name> (399)
Sanguinarine chloride

>  <Synonyms> (399)
N/A

>  <Target> (399)
phosphatase,ROS

>  <Form> (399)
chloride

>  <CAS> (399)
5578-73-4

>  <URL> (399)
http://selleckchem.com/products/sanguinarine-chloride.html

$$$$
S5454 Saikosaponin D.cdx
csChFnd80/03292411102D

 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
    2.4269    2.0966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (400)
3824

>  <Formula> (400)
C42H68O13

>  <MolWeight> (400)
780.98152

>  <Cat> (400)
S5454

>  <Name> (400)
Saikosaponin D

>  <Synonyms> (400)
N/A

>  <Target> (400)
ATPase

>  <Form> (400)
free base

>  <CAS> (400)
20874-52-6

>  <URL> (400)
http://selleckchem.com/products/saikosaponin-d.html

$$$$
S5456 Isobavachalcone.cdx
csChFnd80/03292411102D

 24 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (401)
3826

>  <Formula> (401)
C20H20O4

>  <MolWeight> (401)
324.3704

>  <Cat> (401)
S5456

>  <Name> (401)
Isobavachalcone

>  <Synonyms> (401)
Corylifolinin

>  <Target> (401)
Bacterial

>  <Form> (401)
free base

>  <CAS> (401)
20784-50-3

>  <URL> (401)
http://selleckchem.com/products/isobavachalcone.html

$$$$
S5464 Psoralidin.cdx
csChFnd80/03292411102D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (402)
3834

>  <Formula> (402)
C20H16O5

>  <MolWeight> (402)
336.33804

>  <Cat> (402)
S5464

>  <Name> (402)
Psoralidin

>  <Synonyms> (402)
N/A

>  <Target> (402)
Estrogen/progestogen Receptor

>  <Form> (402)
free base

>  <CAS> (402)
18642-23-4

>  <URL> (402)
http://selleckchem.com/products/psoralidin.html

$$$$
S5545 DL-Serine.cdx
csChFnd80/03292411102D

  7  6  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (403)
3866

>  <Formula> (403)
C3H7NO3

>  <MolWeight> (403)
105.09258

>  <Cat> (403)
S5545

>  <Name> (403)
DL-Serine

>  <Synonyms> (403)
N/A

>  <Target> (403)
PKM

>  <CAS> (403)
302-84-1

>  <URL> (403)
http://selleckchem.com/products/dl-serine.html

$$$$
S5584 Citronellol.cdx
csChFnd80/03292411102D

 11 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (404)
3891

>  <Formula> (404)
C10H20O

>  <MolWeight> (404)
156.2652

>  <Cat> (404)
S5584

>  <Name> (404)
Citronellol

>  <Synonyms> (404)
Dihydrogeraniol, (¡À)-¦Â-Citronellol

>  <Target> (404)
Apoptosis related,Caspase,RIP kinase,ROS,TNF-alpha

>  <Form> (404)
free base

>  <CAS> (404)
106-22-9

>  <URL> (404)
http://selleckchem.com/products/citronellol.html

$$$$
S5588 Creatine.cdx
csChFnd80/03292411102D

  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> (405)
3894

>  <Formula> (405)
C4H9N3O2

>  <MolWeight> (405)
131.13316

>  <Cat> (405)
S5588

>  <Name> (405)
Creatine

>  <Synonyms> (405)
Methylguanidoacetic acid

>  <Target> (405)
IFN,JAK

>  <Form> (405)
free base

>  <CAS> (405)
57-00-1

>  <URL> (405)
http://selleckchem.com/products/creatine.html

$$$$
S3937 Pterostilbene.cdx
csChFnd80/03292411102D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.0557    4.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    4.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4742    4.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4742    6.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6819    7.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8826    6.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8826    4.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6870    4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    4.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1104    7.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061    4.8889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685    0.7108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  6 15  1  0  0  0  0
 16 17  1  0  0  0  0
 13 16  1  0  0  0  0
 18 19  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <Mol_ID> (406)
3916

>  <Formula> (406)
C16H16O3

>  <MolWeight> (406)
256.29644

>  <Cat> (406)
S3937

>  <Name> (406)
Pterostilbene

>  <Synonyms> (406)
N/A

>  <Target> (406)
Others

>  <Form> (406)
free base

>  <CAS> (406)
537-42-8

>  <URL> (406)
https://www.selleckchem.com/products/pterostilbene.html

$$$$
S5357 Safinamide.cdx
csChFnd80/03292411102D

 22 23  0  0  0  0  0  0  0  0999 V2000
    8.5167    3.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7302    4.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5167    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755    4.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9437    3.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2778    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    3.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1573    4.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3643    3.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1573    5.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621    1.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5743    4.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3641    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    2.0943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5743    5.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7867    3.5100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287    1.3975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    3.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  1  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
M  END
>  <Mol_ID> (407)
3934

>  <Formula> (407)
C17H19FN2O2

>  <MolWeight> (407)
302.3433632

>  <Cat> (407)
S5357

>  <Name> (407)
Safinamide

>  <Synonyms> (407)
EMD-1195686, PNU-15774E

>  <Target> (407)
MAO

>  <Form> (407)
free base

>  <CAS> (407)
133865-89-1

>  <URL> (407)
http://selleckchem.com/products/safinamide.html

$$$$
S5369 Ethoxyquin.cdx
csChFnd80/03292411102D

 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> (408)
3938

>  <Formula> (408)
C14H19NO

>  <MolWeight> (408)
217.30676

>  <Cat> (408)
S5369

>  <Name> (408)
Ethoxyquin

>  <Synonyms> (408)
Santoquin, Santoflex, Quinol

>  <Target> (408)
HSP (HSP90)

>  <Form> (408)
free base

>  <CAS> (408)
91-53-2

>  <URL> (408)
http://selleckchem.com/products/ethoxyquin.html

$$$$
S5623 Bedaquiline.cdx
csChFnd80/03292411102D

 37 41  0  0  0  0  0  0  0  0999 V2000
    1.2110    4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    2.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    5.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    3.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    2.8393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672    3.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672    4.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2790    5.6407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7686    4.5973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4377    7.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7120    8.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8345    9.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6860   10.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6885    8.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4005    6.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1101    4.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7821    4.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9010    3.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8127    3.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5300    2.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9017    1.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6493    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.2793    2.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2793    1.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  1  2  2  0  0  0  0
  1 35  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  5  4  2  0  0  0  0
 10  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 19  1  0  0  0  0
 12 29  1  1  0  0  0
 12 30  1  0  0  0  0
 18 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 23 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 28 23  2  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
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  8 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (409)
3972

>  <Formula> (409)
C32H31BrN2O2

>  <MolWeight> (409)
555.50474

>  <Cat> (409)
S5623

>  <Name> (409)
Bedaquiline

>  <Synonyms> (409)
TMC-207, R207910

>  <Target> (409)
ATPase

>  <Form> (409)
free base

>  <CAS> (409)
843663-66-1

>  <URL> (409)
https://www.selleckchem.com/products/bedaquiline.html

$$$$
S4698 Vitamin K1.cdx
csChFnd80/03292411102D

 33 34  0  0  0  0  0  0  0  0999 V2000
    2.4427    3.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587    4.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    4.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648    1.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    1.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8775    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587    5.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0093    3.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8853    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0912    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0946    1.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3000    3.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1507    3.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3631    4.2117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5755    3.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3631    5.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7879    4.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2126    4.2118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4250    3.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2126    5.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6374    4.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8498    3.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0622    4.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0622    5.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2745    3.5118    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
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  3  7  1  0  0  0  0
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  7 13  1  0  0  0  0
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 10 14  1  0  0  0  0
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 17 19  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (410)
3976

>  <Formula> (410)
C31H46O2

>  <MolWeight> (410)
450.69574

>  <Cat> (410)
S4698

>  <Name> (410)
Vitamin K1

>  <Synonyms> (410)
Phyllohydroquinone, Phylloquinone, Phytomenadione, Phytonadione

>  <Target> (410)
Vitamin

>  <CAS> (410)
84-80-0

>  <URL> (410)
https://www.selleckchem.com/products/vitamin-k1.html

$$$$
S4933 Lithium carbonate.cdx
csChFnd80/03292411102D

  6  4  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
    0.0000    1.4000    0.0000 O   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
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    2.3800    0.0000    0.0000 Li  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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <Mol_ID> (411)
3977

>  <Formula> (411)
CHLi2O3

>  <MolWeight> (411)
74.89884

>  <Cat> (411)
S4933

>  <Name> (411)
Lithium carbonate

>  <Synonyms> (411)
Li2CO3

>  <Target> (411)
Dopamine Receptor

>  <CAS> (411)
554-13-2

>  <URL> (411)
https://www.selleckchem.com/products/lithium-carbonate.html

$$$$
S5550 Ethyl gallate.cdx
csChFnd80/03292411102D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6481    3.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    4.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605    4.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0729    3.4828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605    5.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3038    4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077    1.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4888    3.5093    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
M  END
>  <Mol_ID> (412)
3981

>  <Formula> (412)
C9H10O5

>  <MolWeight> (412)
198.1727

>  <Cat> (412)
S5550

>  <Name> (412)
Ethyl gallate

>  <Synonyms> (412)
Phyllemblin, gallic acid ethyl ester

>  <Target> (412)
Bcl-2,Caspase

>  <CAS> (412)
831-61-8

>  <URL> (412)
https://www.selleckchem.com/products/ethyl-gallate.html

$$$$
S9401 3,6'-Disinapoyl sucrose.cdx
csChFnd80/03292411102D

 53 56  0  0  0  0  0  0  0  0999 V2000
   15.7623    6.2995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0516    7.6713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5491    4.1997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5491    2.7998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3671    6.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7623    4.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3359    2.0998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3359    4.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8385    8.3713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1226    2.7998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1226    4.1997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7978    7.4334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   22.7384   13.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3302    8.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.5937   11.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6045   14.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4748    9.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7533   10.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9027   11.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612    4.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1812   12.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    4.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3151   11.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3260   13.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9094    4.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    4.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3456   10.4570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877    6.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1528    6.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7623    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3359    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6937    9.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9094    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0169   13.8727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    4.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7539   15.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7230   11.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4307    7.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7221    4.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9967    9.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0324   16.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0015   11.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  6  1  6  0  0  0
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  1  6  1  1  0  0  0
  7  4  1  0  0  0  0
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 10 11  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 13 16  2  0  0  0  0
 14 19  2  0  0  0  0
  2 15  1  6  0  0  0
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 17 30  2  0  0  0  0
 18 28  2  0  0  0  0
 19 31  1  0  0  0  0
 20 15  1  0  0  0  0
 21 33  1  0  0  0  0
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 25 23  2  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 27  2  0  0  0  0
 30 26  1  0  0  0  0
 31 26  2  0  0  0  0
 11 32  1  1  0  0  0
 33 32  1  0  0  0  0
 34 20  2  0  0  0  0
 35 21  2  0  0  0  0
  1 36  1  6  0  0  0
  4 37  1  6  0  0  0
  7 38  1  1  0  0  0
  9 39  1  1  0  0  0
 10 40  1  6  0  0  0
 41 13  1  0  0  0  0
 42 14  1  0  0  0  0
 43 16  1  0  0  0  0
 44 19  1  0  0  0  0
 45 17  1  0  0  0  0
 46 18  1  0  0  0  0
 12 47  1  6  0  0  0
 48 36  1  0  0  0  0
 49 47  1  0  0  0  0
 50 44  1  0  0  0  0
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 52 45  1  0  0  0  0
 53 43  1  0  0  0  0
  9 12  1  0  0  0  0
  7 10  1  0  0  0  0
 17 14  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <Mol_ID> (413)
4028

>  <Formula> (413)
C34H42O19

>  <MolWeight> (413)
754.68588

>  <Cat> (413)
S9401

>  <Name> (413)
3,6'-Disinapoyl sucrose

>  <Synonyms> (413)
Disinapoyl sucrose

>  <Target> (413)
Others

>  <Form> (413)
free base

>  <CAS> (413)
139891-98-8

>  <URL> (413)
https://www.selleckchem.com/products/3-6-disinapoyl-sucrose.html

$$$$
S9408 Beta-Elemonic.cdx
csChFnd80/03292411102D

 35 38  0  0  0  0  0  0  0  0999 V2000
    7.3321    4.3025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0950    3.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321    5.7025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6354    3.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321    2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9122    4.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0950    2.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6354    6.1612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0950    6.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321    7.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4923    5.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6812    3.6205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2130    3.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7147    7.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7046    6.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3665    4.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 16  1  0  0  0  0
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 12 18  1  1  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  1  0  0  0
 16 21  1  0  0  0  0
 16 34  1  6  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 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> (414)
4035

>  <Formula> (414)
C30H46O3

>  <MolWeight> (414)
454.68444

>  <Cat> (414)
S9408

>  <Name> (414)
Beta-Elemonic acid

>  <Synonyms> (414)
3-Oxotirucallenoic Acid

>  <Target> (414)
Immunology & Inflammation related

>  <Form> (414)
free base

>  <CAS> (414)
28282-25-9

>  <URL> (414)
https://www.selleckchem.com/products/beta-elemonic.html

$$$$
S9411 Liensinine.cdx
csChFnd80/03292411102D

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M  END
>  <Mol_ID> (415)
4038

>  <Formula> (415)
C37H42N2O6

>  <MolWeight> (415)
610.73918

>  <Cat> (415)
S9411

>  <Name> (415)
Liensinine

>  <Target> (415)
Immunology & Inflammation related

>  <Form> (415)
free base

>  <CAS> (415)
2586-96-1

>  <URL> (415)
https://www.selleckchem.com/products/liensinine.html

$$$$
S9424 Liensinine diperchlorate.cdx
csChFnd80/03292411102D

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M  END
>  <Mol_ID> (416)
4049

>  <Formula> (416)
C37H44Cl2N2O14

>  <MolWeight> (416)
811.65626

>  <Cat> (416)
S9424

>  <Name> (416)
Liensinine diperchlorate

>  <Target> (416)
Autophagy,Mitophagy

>  <Form> (416)
free base

>  <CAS> (416)
5088-90-4

>  <URL> (416)
https://www.selleckchem.com/products/liensinine-diperchlorate.html

$$$$
S9431 Dehydrocorydalin.cdx
csChFnd80/03292411102D

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M  END
>  <Mol_ID> (417)
4055

>  <Formula> (417)
C22H24NO4+

>  <MolWeight> (417)
366.43026

>  <Cat> (417)
S9431

>  <Name> (417)
Dehydrocorydalin

>  <Target> (417)
Immunology & Inflammation related

>  <Form> (417)
free base

>  <CAS> (417)
30045-16-0

>  <URL> (417)
https://www.selleckchem.com/products/dehydrocorydalin.html

$$$$
S9432 Ginkgolic Acid.cdx
csChFnd80/03292411102D

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  7 11  2  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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M  END
>  <Mol_ID> (418)
4056

>  <Formula> (418)
C22H34O3

>  <MolWeight> (418)
346.50356

>  <Cat> (418)
S9432

>  <Name> (418)
Ginkgolic Acid

>  <Target> (418)
Histone Acetyltransferase,SUMO

>  <Form> (418)
free base

>  <CAS> (418)
22910-60-7

>  <URL> (418)
https://www.selleckchem.com/products/ginkgolic-acid-s9432.html

$$$$

csChFnd80/03292411102D

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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  1  7  2  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16  8  2  0  0  0  0
 10 17  2  0  0  0  0
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 25 14  1  0  0  0  0
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 19 28  1  0  0  0  0
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M  END
>  <Mol_ID> (419)
4117

>  <Formula> (419)
C24H24N2O3

>  <MolWeight> (419)
388.45896

>  <Cat> (419)
S5920

>  <Name> (419)
CA-5f

>  <Synonyms> (419)
N/A

>  <Target> (419)
Autophagy

>  <Form> (419)
Free Base

>  <CAS> (419)
1370032-19-1

>  <URL> (419)
http://www.selleckchem.com/products/ca-5f.html

$$$$

csChFnd80/03292411102D

 19 20  0  0  0  0  0  0  0  0999 V2000
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  7  8  1  0  0  0  0
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  5  9  1  0  0  0  0
 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (420)
4127

>  <Formula> (420)
C13H15N3O2S

>  <MolWeight> (420)
277.3421

>  <Cat> (420)
S5933

>  <Name> (420)
K 858

>  <Synonyms> (420)
N/A

>  <Target> (420)
Kinesin

>  <Form> (420)
Free Base

>  <CAS> (420)
72926-24-0

>  <URL> (420)
http://www.selleckchem.com/products/k858.html

$$$$

csChFnd80/03292411102D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (421)
4132

>  <Formula> (421)
C17H16N4O2S2

>  <MolWeight> (421)
372.46454

>  <Cat> (421)
S7302

>  <Name> (421)
TEPP-46 (ML265)

>  <Synonyms> (421)
CID-44246499, NCGC00186528

>  <Target> (421)
PKM

>  <Form> (421)
Free Base

>  <CAS> (421)
1221186-53-3

>  <URL> (421)
http://www.selleckchem.com/products/tepp-46.html

$$$$

csChFnd80/03292411102D

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M  END
>  <Mol_ID> (422)
4151

>  <Formula> (422)
C25H25F3N6O4S

>  <MolWeight> (422)
562.5640096

>  <Cat> (422)
S8731

>  <Name> (422)
IACS-010759 (IACS-10759)

>  <Synonyms> (422)
N/A

>  <Target> (422)
OXPHOS

>  <Form> (422)
Free Base

>  <CAS> (422)
1570496-34-2

>  <URL> (422)
http://www.selleckchem.com/products/iacs-010759-iacs-10759.html

$$$$

csChFnd80/03292411102D

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 13 38  1  0  0  0  0
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M  END
>  <Mol_ID> (423)
4162

>  <Formula> (423)
C43H42N4O6

>  <MolWeight> (423)
710.81678

>  <Cat> (423)
S8759

>  <Name> (423)
S55746

>  <Synonyms> (423)
S 055746,BCL201

>  <Target> (423)
Bcl-2

>  <Form> (423)
Free Base

>  <CAS> (423)
1448584-12-0

>  <URL> (423)
http://www.selleckchem.com/products/s55746-s055746-bcl201.html

$$$$
S9034 Isochlorogenic acid C.cdx
csChFnd80/03292411102D

 37 39  0  0  0  0  0  0  0  0999 V2000
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    3.4910    3.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032    4.1973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7027    5.5973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4900    6.2969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2778    5.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995    4.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4202    5.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9149    6.2978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9144    7.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1265    8.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3392    7.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9788    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9778    4.2000    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
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  1  6  1  0  0  0  0
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M  END
>  <Mol_ID> (424)
4181

>  <Formula> (424)
C25H24O12

>  <MolWeight> (424)
516.45086

>  <Cat> (424)
S9034

>  <Name> (424)
Isochlorogenic acid C

>  <Synonyms> (424)
3,4-Dicaffeoylquinic acid; 4,5-Dicaffeoylquinic acid

>  <Target> (424)
ROS

>  <Form> (424)
free base

>  <CAS> (424)
57378-72-0

>  <URL> (424)
https://www.selleckchem.com/products/isochlorogenic-acid-c.html

$$$$
S9039 Albiflorin.cdx
csChFnd80/03292411102D

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  9 25  1  0  0  0  0
M  END
>  <Mol_ID> (425)
4182

>  <Formula> (425)
C23H28O11

>  <MolWeight> (425)
480.46182

>  <Cat> (425)
S9039

>  <Name> (425)
Albiflorin

>  <Synonyms> (425)
OA10410

>  <Target> (425)
5-HT Receptor

>  <Form> (425)
free base

>  <CAS> (425)
39011-90-0

>  <URL> (425)
https://www.selleckchem.com/products/albiflorin.html

$$$$
S9056 Tuberostemonine.cdx
csChFnd80/03292411102D

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 12  8  1  0  0  0  0
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 29 31  1  6  0  0  0
M  END
>  <Mol_ID> (426)
4193

>  <Formula> (426)
C22H33NO4

>  <MolWeight> (426)
375.50172

>  <Cat> (426)
S9056

>  <Name> (426)
Tuberostemonine

>  <Synonyms> (426)
FT73792

>  <Target> (426)
Others

>  <Form> (426)
free base

>  <CAS> (426)
6879-01-2

>  <URL> (426)
https://www.selleckchem.com/products/tuberostemonine.html

$$$$
S9067 Pseudoprotodioscin.cdx
csChFnd80/03292411102D

 77 85  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (427)
4204

>  <Formula> (427)
C51H82O21

>  <MolWeight> (427)
1031.18418

>  <Cat> (427)
S9067

>  <Name> (427)
Pseudoprotodioscin

>  <Synonyms> (427)
OP31761

>  <Target> (427)
Immunology & Inflammation related,MicroRNA,SREBP

>  <Form> (427)
free base

>  <CAS> (427)
102115-79-7

>  <URL> (427)
https://www.selleckchem.com/products/pseudoprotodioscin.html

$$$$
S9086 Dihydrocapsaicin.cdx
csChFnd80/03292411102D

 22 22  0  0  0  0  0  0  0  0999 V2000
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  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (428)
4222

>  <Formula> (428)
C18H29NO3

>  <MolWeight> (428)
307.42776

>  <Cat> (428)
S9086

>  <Name> (428)
Dihydrocapsaicin

>  <Synonyms> (428)
6,7-Dihydrocapsaicin, 8-Methyl-N-vanillylnonanamide, CCRIS1589

>  <Target> (428)
TRP Channel

>  <Form> (428)
free base

>  <CAS> (428)
19408-84-5

>  <URL> (428)
https://www.selleckchem.com/products/dihydrocapsaicin.html

$$$$
S9107 Glycitein.cdx
csChFnd80/03292411102D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 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    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    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (429)
4240

>  <Formula> (429)
C16H12O5

>  <MolWeight> (429)
284.26348

>  <Cat> (429)
S9107

>  <Name> (429)
Glycitein

>  <Target> (429)
ROS

>  <Form> (429)
free base

>  <CAS> (429)
40957-83-3

>  <URL> (429)
https://www.selleckchem.com/products/glycitein.html

$$$$
S9125 Apigetrin.cdx
csChFnd80/03292411102D

 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
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    6.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4250    2.1001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4250    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0001    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    7.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  5 11  2  0  0  0  0
 11 12  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 13 19  2  0  0  0  0
 21 20  1  1  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
  9 20  1  0  0  0  0
M  END
>  <Mol_ID> (430)
4255

>  <Formula> (430)
C21H20O10

>  <MolWeight> (430)
432.3775

>  <Cat> (430)
S9125

>  <Name> (430)
Apigetrin

>  <Synonyms> (430)
Cosmetin, Cosmosioside, Thalictiin, Cosmosin, Apigenin 7-glucoside

>  <Target> (430)
Immunology & Inflammation related

>  <Form> (430)
free base

>  <CAS> (430)
578-74-5

>  <URL> (430)
https://www.selleckchem.com/products/apigetrin.html

$$$$
S9133 Chicoric acid.cdx
csChFnd80/03292411102D

 34 35  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   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
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.8000    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    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 13 17  2  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 29  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 28 31  1  0  0  0  0
 29 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (431)
4261

>  <Formula> (431)
C22H18O12

>  <MolWeight> (431)
474.37112

>  <Cat> (431)
S9133

>  <Name> (431)
Chicoric acid

>  <Synonyms> (431)
Dicaffeoyltartaric acid

>  <Target> (431)
Others

>  <Form> (431)
free base

>  <CAS> (431)
70831-56-0

>  <URL> (431)
https://www.selleckchem.com/products/chicoric-acid.html

$$$$
S9152 Epiberberine.cdx
csChFnd80/03292411102D

 25 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    7.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    8.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 16 17  2  0  0  0  0
 15 17  1  0  0  0  0
  7 14  1  0  0  0  0
  8 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
  1 21  2  0  0  0  0
  2 18  2  0  0  0  0
 22 23  1  0  0  0  0
 19 22  1  0  0  0  0
 24 25  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
>  <Mol_ID> (432)
4277

>  <Formula> (432)
C20H18NO4+

>  <MolWeight> (432)
336.36122

>  <Cat> (432)
S9152

>  <Name> (432)
Epiberberine

>  <Target> (432)
Others

>  <Form> (432)
free base

>  <CAS> (432)
6873-09-2

>  <URL> (432)
https://www.selleckchem.com/products/epiberberine.html

$$$$
S9159 Momordin Ic.cdx
csChFnd80/03292411102D

 59 65  0  0  0  0  0  0  0  0999 V2000
    1.3599    3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3599    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702    1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702    4.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7802    3.4987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7743    2.0963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9791    1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1976    2.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9911    4.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1969    3.4843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2257    6.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0001    5.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4315    5.5681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   20.7792    7.5909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5673    8.2998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1830    4.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7107    4.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9844    8.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9217    3.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4923    3.4068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
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 28 29  1  0  0  0  0
  1  2  1  0  0  0  0
 27 30  1  6  0  0  0
  1  4  1  0  0  0  0
 28 31  1  1  0  0  0
  2  3  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  5  9  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 32 37  1  0  0  0  0
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 36 37  1  0  0  0  0
 17 18  1  0  0  0  0
 10 38  1  1  0  0  0
  6  7  1  0  0  0  0
 13 39  1  1  0  0  0
  7  8  1  0  0  0  0
 18 40  1  1  0  0  0
  8 10  1  0  0  0  0
 26 41  1  1  0  0  0
  9 10  1  0  0  0  0
 36 42  1  1  0  0  0
  3  6  1  0  0  0  0
  5 43  1  6  0  0  0
  5  4  1  0  0  0  0
  6 44  1  6  0  0  0
 17 22  1  0  0  0  0
 14 45  1  6  0  0  0
 18 19  1  0  0  0  0
 17 46  1  6  0  0  0
 19 20  1  0  0  0  0
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 20 21  1  0  0  0  0
 29 48  1  6  0  0  0
 21 22  1  0  0  0  0
 32 49  1  6  0  0  0
  5  6  1  0  0  0  0
 37 50  1  6  0  0  0
 20 23  1  6  0  0  0
 35 51  1  6  0  0  0
  1 52  1  0  0  0  0
 23 24  1  0  0  0  0
  1 53  1  0  0  0  0
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 19 55  1  0  0  0  0
 10 14  1  0  0  0  0
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 41 59  2  0  0  0  0
M  END
>  <Mol_ID> (433)
4281

>  <Formula> (433)
C41H64O13

>  <MolWeight> (433)
764.93906

>  <Cat> (433)
S9159

>  <Name> (433)
momordin-Ic

>  <Target> (433)
SUMO

>  <Form> (433)
free base

>  <CAS> (433)
96990-18-0

>  <URL> (433)
https://www.selleckchem.com/products/momordin-ic.html

$$$$
S9160 Ziyu-glycoside I.cdx
csChFnd80/03292411102D

 57 63  0  0  0  0  0  0  0  0999 V2000
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   18.1789    7.6962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1789    6.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 22 34  1  0  0  0  0
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M  END
>  <Mol_ID> (434)
4282

>  <Formula> (434)
C41H66O13

>  <MolWeight> (434)
766.95494

>  <Cat> (434)
S9160

>  <Name> (434)
Ziyu-glycoside I

>  <Target> (434)
Others

>  <Form> (434)
free base

>  <CAS> (434)
35286-58-9

>  <URL> (434)
https://www.selleckchem.com/products/ziyu-glycoside-i.html

$$$$
S9162 Rubimaillin.cdx
csChFnd80/03292411102D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.7915    5.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5924    3.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2044    5.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925    7.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772    5.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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 10 17  1  0  0  0  0
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 14 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (435)
4283

>  <Formula> (435)
C17H16O4

>  <MolWeight> (435)
284.30654

>  <Cat> (435)
S9162

>  <Name> (435)
Rubimaillin

>  <Synonyms> (435)
Mollugin

>  <Target> (435)
Acyltransferase

>  <CAS> (435)
55481-88-4

>  <URL> (435)
https://www.selleckchem.com/products/rubimaillin.html

$$$$
S9163 Rhapontigenin.cdx
csChFnd80/03292411102D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    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
    8.4870    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    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  8  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (436)
4284

>  <Formula> (436)
C15H14O4

>  <MolWeight> (436)
258.26926

>  <Cat> (436)
S9163

>  <Name> (436)
Rhapontigenin

>  <Synonyms> (436)
Protigenin

>  <Target> (436)
P450 (e.g. CYP17)

>  <Form> (436)
free base

>  <CAS> (436)
500-65-2

>  <URL> (436)
https://www.selleckchem.com/products/rhapontigenin.html

$$$$
S9174 Xanthotoxol.cdx
csChFnd80/03292411102D

 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> (437)
4293

>  <Formula> (437)
C11H6O4

>  <MolWeight> (437)
202.16294

>  <Cat> (437)
S9174

>  <Name> (437)
Xanthotoxol

>  <Synonyms> (437)
8-Hydroxypsoralen, 8-Hydroxypsoralene, 8-Hydroxyfuranocoumarin, Psoralen

>  <Target> (437)
5-HT Receptor,Immunology & Inflammation related

>  <Form> (437)
free base

>  <CAS> (437)
2009-24-7

>  <URL> (437)
https://www.selleckchem.com/products/xanthotoxol.html

$$$$
S9181 Periplocin.cdx
csChFnd80/03292411102D

 51 57  0  0  0  0  0  0  0  0999 V2000
   13.3244    2.8087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5227    3.5277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1110    3.5277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3244    1.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5227    4.9582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8186    3.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5976    2.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9052    2.8087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1110    4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1110    0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8186    5.3626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3244    5.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6274    4.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9052    1.4230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6993    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1857    6.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9052    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4935    2.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4890    7.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4935    1.4230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0118    8.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3678    8.5974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4762   10.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8311    3.5277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6175    2.8087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4119    0.7116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8311    4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    4.9582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6175    5.6324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059    5.6324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6175    7.0553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2059    7.0553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    7.7295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8311    7.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    9.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8311    9.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3244    4.2466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1110    2.0896    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 50  1  1  0  0  0
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 10 15  1  0  0  0  0
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 11 14  1  0  0  0  0
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 15 20  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  1  0  0  0
 25 28  2  0  0  0  0
 25 26  1  0  0  0  0
 29 27  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
 35 38  1  0  0  0  0
 39 37  1  1  0  0  0
 39 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  0  0  0  0
 42 46  1  1  0  0  0
 43 47  1  1  0  0  0
 43 45  1  0  0  0  0
 45 48  1  6  0  0  0
 46 49  1  0  0  0  0
M  END
>  <Mol_ID> (438)
4298

>  <Formula> (438)
C36H56O13

>  <MolWeight> (438)
696.82204

>  <Cat> (438)
S9181

>  <Name> (438)
Periplocin

>  <Synonyms> (438)
Periplocoside

>  <Target> (438)
ATPase

>  <Form> (438)
free base

>  <CAS> (438)
13137-64-9

>  <URL> (438)
https://www.selleckchem.com/products/periplocin.html

$$$$
S9211 Eriocitrin.cdx
csChFnd80/03292411102D

 42 46  0  0  0  0  0  0  0  0999 V2000
    6.0606    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713    4.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4823    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    2.1029    0.0000 C   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
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    3.6386    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6933    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    4.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9040    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6933    5.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    5.5995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1208    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9040    6.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    6.2907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1208    5.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3317    3.4968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    7.6905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2169    7.6905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.5995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3317    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8496    8.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9040    7.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9040   10.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  6  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 17 14  1  1  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  6  0  0  0
 22 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
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  6  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  6  0  0  0
 38 41  1  6  0  0  0
 38 39  1  0  0  0  0
 39 42  1  1  0  0  0
M  END
>  <Mol_ID> (439)
4316

>  <Formula> (439)
C27H32O15

>  <MolWeight> (439)
596.53398

>  <Cat> (439)
S9211

>  <Name> (439)
Eriocitrin

>  <Synonyms> (439)
eriodictyol 7-rutinoside, Eriodictyol glycoside, Eriodictioside

>  <Target> (439)
Others

>  <Form> (439)
free base

>  <CAS> (439)
13463-28-0

>  <URL> (439)
https://www.selleckchem.com/products/eriocitrin.html

$$$$
S9234 Schaftoside.cdx
csChFnd80/03292411102D

 40 44  0  0  0  0  0  0  0  0999 V2000
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 14 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 21 29  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 32 40  1  0  0  0  0
 21  8  1  6  0  0  0
 32 11  1  1  0  0  0
M  END
>  <Mol_ID> (440)
4336

>  <Formula> (440)
C26H28O14

>  <MolWeight> (440)
564.49212

>  <Cat> (440)
S9234

>  <Name> (440)
Schaftoside

>  <Target> (440)
Lipase,MyD88,TLR

>  <CAS> (440)
51938-32-0

>  <URL> (440)
https://www.selleckchem.com/products/schaftoside.html

$$$$
S9276 Alisol B.cdx
csChFnd80/03292411102D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.3050    5.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725    3.3469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3050    4.0383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8584    7.5555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6861    6.7739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9637    6.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    4.0383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6126    5.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    3.3469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0725    6.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    5.4363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6526    1.9190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3484    6.5184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6126    3.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725    1.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4395    4.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0335    7.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4500    4.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3863    7.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4651    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8699    1.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325    1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725    4.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325    3.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    6.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3201    2.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5049    4.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8824    5.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    4.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0867    8.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    0.4760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8699    2.7307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1651    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1559    8.0697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3316    6.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  8  1  2  0  0  0  0
 10  1  1  0  0  0  0
  2  3  1  0  0  0  0
 15  2  1  0  0  0  0
  2 24  1  6  0  0  0
  7  2  1  0  0  0  0
 14  3  1  0  0  0  0
  3 27  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  5  1  0  0  0  0
 28  6  1  0  0  0  0
  7 11  1  0  0  0  0
  9  7  1  0  0  0  0
  7 33  1  1  0  0  0
 16  8  1  0  0  0  0
 17  8  1  0  0  0  0
 12  9  1  0  0  0  0
 18  9  1  0  0  0  0
  9 30  1  1  0  0  0
 11 10  1  0  0  0  0
 11 26  1  1  0  0  0
 20 12  1  0  0  0  0
 12 32  1  6  0  0  0
 12 21  1  0  0  0  0
 13 19  1  0  0  0  0
 13 29  1  1  0  0  0
 16 14  1  0  0  0  0
 21 15  1  0  0  0  0
 19 17  1  0  0  0  0
 17 31  1  6  0  0  0
 25 18  1  0  0  0  0
 22 20  1  0  0  0  0
 22 25  1  0  0  0  0
 23 22  2  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
  5 36  1  6  0  0  0
  6 37  1  0  0  0  0
M  END
>  <Mol_ID> (441)
4367

>  <Formula> (441)
C30H48O4

>  <MolWeight> (441)
472.69972

>  <Cat> (441)
S9276

>  <Name> (441)
Alisol B

>  <Target> (441)
Bcl-2,Caspase

>  <Form> (441)
free base

>  <CAS> (441)
18649-93-9

>  <URL> (441)
https://www.selleckchem.com/products/alisol-b.html

$$$$
S9282 Isochlorogenic acid A.cdx
csChFnd80/03292411102D

 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
    4.8498    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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> (442)
4372

>  <Formula> (442)
C25H24O12

>  <MolWeight> (442)
516.45086

>  <Cat> (442)
S9282

>  <Name> (442)
Isochlorogenic acid A

>  <Synonyms> (442)
3,5-dicaffeoylquinic acid

>  <Target> (442)
Others

>  <Form> (442)
free base

>  <CAS> (442)
2450-53-5

>  <URL> (442)
https://www.selleckchem.com/products/isochlorogenic-acid-a.html

$$$$
S9286 Neobavaisoflavone.cdx
csChFnd80/03292411102D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.1058    7.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182    6.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    6.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1048    8.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3235    4.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5245    6.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438    6.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    4.8735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8553    9.0806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5259    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7266    6.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438    8.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268    6.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7347    4.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5259    2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268    9.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    7.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9472    4.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3093    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3093    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5207    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0958    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  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  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (443)
4376

>  <Formula> (443)
C20H18O4

>  <MolWeight> (443)
322.35452

>  <Cat> (443)
S9286

>  <Name> (443)
Neobavaisoflavone

>  <Target> (443)
DNA/RNA Synthesis

>  <CAS> (443)
41060-15-5

>  <URL> (443)
https://www.selleckchem.com/products/neobavaisoflavone.html

$$$$
S9301 Verbenalin.cdx
csChFnd80/03292411102D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.4487    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6612    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2363    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4487    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8576    8.6431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3787    9.9587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9926    3.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2363    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786   11.0311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6574   10.7880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2363    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9926    6.0326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8155    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4253    2.4359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6612    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    7.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998   12.3467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5573   11.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4253    7.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360   11.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075    6.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075    2.8077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    7.0844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4 14  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  2  1  0  0  0  0
 10  1  2  0  0  0  0
  4 11  1  1  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15  1  1  0  0  0  0
 16  9  1  0  0  0  0
 17  7  1  0  0  0  0
 18  7  2  0  0  0  0
 19 15  2  0  0  0  0
  5 20  1  6  0  0  0
  6 21  1  1  0  0  0
 12 22  1  6  0  0  0
 23 15  1  0  0  0  0
 13 24  1  1  0  0  0
 16 25  1  1  0  0  0
 26 24  1  0  0  0  0
 27 23  1  0  0  0  0
  4  9  1  0  0  0  0
 17 16  1  0  0  0  0
 12 13  1  0  0  0  0
  9 28  1  1  0  0  0
  2  1  1  0  0  0  0
  2 29  1  1  0  0  0
  3 11  1  0  0  0  0
  3 30  1  6  0  0  0
M  END
>  <Mol_ID> (444)
4388

>  <Formula> (444)
C17H24O10

>  <MolWeight> (444)
388.36646

>  <Cat> (444)
S9301

>  <Name> (444)
Verbenalin

>  <Synonyms> (444)
Verbenalol ¦Â-D-glucopyranoside, Verbenalol glucoside, Cornin

>  <Target> (444)
Others

>  <Form> (444)
free base

>  <CAS> (444)
548-37-8

>  <URL> (444)
https://www.selleckchem.com/products/verbenalin.html

$$$$
S9302 Polyphyllin VI.cdx
csChFnd80/03292411102D

 56 63  0  0  0  0  0  0  0  0999 V2000
   18.4778   11.9871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2255   13.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2886   14.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6031   13.7920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.8484   12.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7859   11.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7811    7.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7811    6.5084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9853    5.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9853    8.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1820    7.9084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1830    6.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3886    5.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6009    6.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4008    8.6028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6002    7.8880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6297   10.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4101    9.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8291    9.9632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8049    8.5753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2042    8.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0370   10.6439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   18.4454   10.5808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0642   12.0341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.6722   14.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2147   11.3201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0995   13.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0247    9.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7906    7.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3884    7.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5858    9.2904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8198   11.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5295    5.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2864   10.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215    8.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0195    4.3351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7663    3.6142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5149    4.3354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
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  8  9  1  0  0  0  0
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 11 10  1  0  0  0  0
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 22 25  1  0  0  0  0
 23 27  1  6  0  0  0
 23 24  1  0  0  0  0
 25 28  1  6  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  1  0  0  0
 39 40  1  0  0  0  0
 39 45  1  6  0  0  0
 40 41  1  0  0  0  0
 40 42  1  1  0  0  0
 41 46  1  6  0  0  0
 43 44  1  0  0  0  0
 47 46  1  1  0  0  0
 47 48  1  0  0  0  0
 47 52  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 53  1  6  0  0  0
 50 51  1  0  0  0  0
 50 56  1  1  0  0  0
 51 52  1  0  0  0  0
 51 55  1  6  0  0  0
 52 54  1  6  0  0  0
M  END
>  <Mol_ID> (445)
4389

>  <Formula> (445)
C39H62O13

>  <MolWeight> (445)
738.90178

>  <Cat> (445)
S9302

>  <Name> (445)
Polyphyllin VI

>  <Target> (445)
Pyroptosis

>  <Form> (445)
free base

>  <CAS> (445)
55916-51-3

>  <URL> (445)
https://www.selleckchem.com/products/polyphyllin-vi.html

$$$$
S5372 Methyl Aminolevulinate Hydrochloride.cdx
csChFnd80/03292411102D

 11  9  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.1507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4565    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (446)
4410

>  <Formula> (446)
C6H12ClNO3

>  <MolWeight> (446)
181.61738

>  <Cat> (446)
S5372

>  <Name> (446)
Methyl Aminolevulinate Hydrochloride

>  <Synonyms> (446)
Aminolevulinic acid methyl ester Hydrochloride, Methyl 5-aminolevulinate Hydrochloride

>  <Target> (446)
Others

>  <Form> (446)
free base

>  <CAS> (446)
79416-27-6

>  <URL> (446)
https://www.selleckchem.com/products/methyl-aminolevulinate-hydrochloride.html

$$$$
S5703 Carvedilol Phosphate.cdx
csChFnd80/03292411102D

 36 37  0  0  0  0  0  0  0  0999 V2000
   15.7617    3.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8021    6.2550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2326    7.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8403    7.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0174    8.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5868    9.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8021    8.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    5.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1605    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0055    1.4159    0.0000 R   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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  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 17  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
 23 28  2  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  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 32 33  1  0  0  0  0
A   36
?0.5H2O?
M  END
>  <Mol_ID> (447)
4443

>  <Formula> (447)
C24H29N2O8PR

>  <MolWeight> (447)
504.469421

>  <Cat> (447)
S5703

>  <Name> (447)
Carvedilol Phosphate

>  <Target> (447)
Adrenergic Receptor

>  <Form> (447)
Phosphate

>  <CAS> (447)
610309-89-2

>  <URL> (447)
https://www.selleckchem.com/products/carvedilol-phosphate.html

$$$$
S5600 Flavokawain A.cdx
csChFnd80/03292411102D

 23 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (448)
4465

>  <Formula> (448)
C18H18O5

>  <MolWeight> (448)
314.33252

>  <Cat> (448)
S5600

>  <Name> (448)
Flavokawain A

>  <Synonyms> (448)
2'-HYDROXY-4, 4', 6'-TRIMETHOXYCHALCONE

>  <Target> (448)
Bcl-2,IAP,Survivin

>  <Form> (448)
free base

>  <CAS> (448)
3420-72-2

>  <URL> (448)
https://www.selleckchem.com/products/flavokawain-a.html

$$$$
S5503 O-Acetyl-L-carnitine hydrochloride.cdx
csChFnd80/03292411102D

 15 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884    4.7956    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  6  0  0  0
  3  6  1  0  0  0  0
  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
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
>  <Mol_ID> (449)
4476

>  <Formula> (449)
C9H18ClNO4

>  <MolWeight> (449)
239.69652

>  <Cat> (449)
S5503

>  <Name> (449)
O-Acetyl-L-carnitine hydrochloride

>  <Synonyms> (449)
Acetyl-L-carnitine, O-acetyl-L-carnitine, O-Acetylcarnitine

>  <Target> (449)
Others

>  <CAS> (449)
5080-50-2

>  <URL> (449)
https://www.selleckchem.com/products/o-acetyl-l-carnitine-hydrochloride.html

$$$$
S9046 Berberine.cdx
csChFnd80/03292411102D

 25 29  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
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  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> (450)
4483

>  <Formula> (450)
C20H18NO4+

>  <MolWeight> (450)
336.36122

>  <Cat> (450)
S9046

>  <Name> (450)
Berberine

>  <Synonyms> (450)
Umbellatine

>  <Target> (450)
Bacterial

>  <Form> (450)
free base

>  <CAS> (450)
2086-83-1

>  <URL> (450)
https://www.selleckchem.com/products/berberine.html

$$$$
S9024 AKBA.cdx
csChFnd80/03292411102D

 40 44  0  0  0  0  0  0  0  0999 V2000
    7.2032    5.0691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4151    4.3630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9859    4.3630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2032    6.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6322    5.0531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4151    2.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4151    5.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9859    2.9508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7740    5.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0017    5.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4151    7.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0333    7.1504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8494    4.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6164    3.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2032    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7740    2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5568    4.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0613    5.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1640    0.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0613    6.4813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8494    8.5943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3869    2.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2785    7.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0613    9.3002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6797    9.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855    2.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2785    8.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0613   10.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    4.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 38  1  6  0  0  0
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  3  8  1  0  0  0  0
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 13 19  1  0  0  0  0
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 17 21  1  0  0  0  0
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 17 23  1  6  0  0  0
 18 21  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 40  1  1  0  0  0
 20 24  1  0  0  0  0
 21 26  1  6  0  0  0
 22 27  1  0  0  0  0
 22 28  2  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  1  0  0  0
 25 31  1  0  0  0  0
 25 32  1  1  0  0  0
 26 33  1  0  0  0  0
 29 34  1  0  0  0  0
 31 35  1  6  0  0  0
 31 34  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  2  0  0  0  0
M  END
>  <Mol_ID> (451)
4491

>  <Formula> (451)
C32H48O5

>  <MolWeight> (451)
512.72052

>  <Cat> (451)
S9024

>  <Name> (451)
3-O-Acetyl-11-keto-¦Â-boswellic acid (AKBA)

>  <Synonyms> (451)
FA42758

>  <Target> (451)
Lipoxygenase

>  <CAS> (451)
67416-61-9

>  <URL> (451)
https://www.selleckchem.com/products/akba.html

$$$$
S9032 Sanguinarine.cdx
csChFnd80/03292411102D

 25 30  0  0  0  0  0  0  0  0999 V2000
    7.0042    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7918    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7919    4.2000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.0044    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4292    4.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6417    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6415    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6821    5.1364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1128    6.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7204    6.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    2.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    4.9000    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
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  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  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
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
  1 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 17  1  0  0  0  0
 10 15  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  2  0  0  0  0
 18 22  1  0  0  0  0
 22 24  1  0  0  0  0
 21 23  1  0  0  0  0
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  4 24  2  0  0  0  0
  6 25  1  0  0  0  0
M  END
>  <Mol_ID> (452)
4492

>  <Formula> (452)
C20H14NO4+

>  <MolWeight> (452)
332.32946

>  <Cat> (452)
S9032

>  <Name> (452)
Sanguinarine

>  <Synonyms> (452)
Pseudochelerythrine, Sanguinarin, Sanguinarium

>  <Target> (452)
Immunology & Inflammation related

>  <Form> (452)
free base

>  <CAS> (452)
2447-54-3

>  <URL> (452)
https://www.selleckchem.com/products/sanguinarine.html

$$$$
S9021 (20R)Ginsenoside Rg3.cdx
csChFnd80/03292411102D

 59 64  0  0  0  0  0  0  0  0999 V2000
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   14.5522    6.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5399    7.7620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7431    8.4778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9074    7.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0810    8.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8924    9.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0610   10.3179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8471   12.2075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1850   11.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2233   12.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5541   12.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5853   13.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9232   12.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2858   14.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0040   13.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7308    9.8738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5152   10.5682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3049    9.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1141    7.7406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.2678   13.5383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
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 16 18  1  0  0  0  0
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 18 20  1  0  0  0  0
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 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 13 21  1  0  0  0  0
 13  4  1  1  0  0  0
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 27 28  1  0  0  0  0
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 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 39 46  1  1  0  0  0
 38 47  1  0  0  0  0
 34 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 33 50  1  0  0  0  0
 50 51  1  0  0  0  0
 26 51  1  0  0  0  0
 30 51  1  0  0  0  0
 51 52  1  1  0  0  0
 39 53  1  6  0  0  0
 48 54  1  1  0  0  0
 24  1  1  1  0  0  0
  2  1  1  1  0  0  0
 30 55  1  6  0  0  0
 50 56  1  6  0  0  0
 33 57  1  1  0  0  0
 38 58  1  6  0  0  0
 47 59  1  1  0  0  0
M  END
>  <Mol_ID> (453)
4504

>  <Formula> (453)
C42H72O13

>  <MolWeight> (453)
785.01328

>  <Cat> (453)
S9021

>  <Name> (453)
(20R)Ginsenoside Rg3

>  <Synonyms> (453)
OG15964

>  <Target> (453)
ROS

>  <Form> (453)
free base

>  <CAS> (453)
38243-03-7

>  <URL> (453)
https://www.selleckchem.com/products/20r-ginsenoside-rg3.html

$$$$
S5663 Minaprine dihydrochloride.cdx
csChFnd80/03292411102D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.4158    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4158    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6283    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6283    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8407    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8407    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6283    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0531    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4780    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  2  5  2  0  0  0  0
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  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
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 10 13  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 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
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 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (454)
4507

>  <Formula> (454)
C17H24Cl2N4O

>  <MolWeight> (454)
371.30466

>  <Cat> (454)
S5663

>  <Name> (454)
Minaprine dihydrochloride

>  <Target> (454)
MAO

>  <Form> (454)
free base

>  <CAS> (454)
25905-77-5

>  <URL> (454)
https://www.selleckchem.com/products/minaprine-dihydrochloride.html

$$$$
S9341 3,4-Dimethoxycinnamic acid.cdx
csChFnd80/03292411102D

 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
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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
  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
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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (455)
4523

>  <Formula> (455)
C11H12O4

>  <MolWeight> (455)
208.21058

>  <Cat> (455)
S9341

>  <Name> (455)
3,4-Dimethoxycinnamic acid

>  <Synonyms> (455)
Caffeic acid dimethyl ether

>  <Target> (455)
Anti-infection

>  <Form> (455)
free base

>  <CAS> (455)
2316-26-9

>  <URL> (455)
https://www.selleckchem.com/products/3-4-dimethoxycinnamic-acid.html

$$$$
S9342 1,4-Naphthoquinone.cdx
csChFnd80/03292411102D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4236    3.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    4.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    4.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    3.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    5.6043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (456)
4524

>  <Formula> (456)
C10H6O2

>  <MolWeight> (456)
158.15344

>  <Cat> (456)
S9342

>  <Name> (456)
1,4-Naphthoquinone

>  <Synonyms> (456)
¦Á-Naphthoquinone, para-naphthoquinone, P-Naphthoquinone

>  <Target> (456)
Anti-infection

>  <Form> (456)
free base

>  <CAS> (456)
130-15-4

>  <URL> (456)
https://www.selleckchem.com/products/1-4-naphthoquinone.html

$$$$
S9379 Dihydrocoumarin.cdx
csChFnd80/03292411102D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.4327    0.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    2.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    2.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (457)
4534

>  <Formula> (457)
C9H8O2

>  <MolWeight> (457)
148.15862

>  <Cat> (457)
S9379

>  <Name> (457)
Dihydrocoumarin

>  <Target> (457)
Others

>  <Form> (457)
free base

>  <CAS> (457)
119-84-6

>  <URL> (457)
https://www.selleckchem.com/products/dihydrocoumarin.html

$$$$
S9338 Octyl gallate.cdx
csChFnd80/03292411102D

 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
    8.5011    3.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
 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
M  END
>  <Mol_ID> (458)
4540

>  <Formula> (458)
C15H22O5

>  <MolWeight> (458)
282.33218

>  <Cat> (458)
S9338

>  <Name> (458)
Octyl gallate

>  <Synonyms> (458)
Progallin O, n-Ocyl gallate, Stabilizer GA-8, Gallic acid octyl ester

>  <Target> (458)
Others

>  <Form> (458)
free base

>  <CAS> (458)
1034-01-1

>  <URL> (458)
https://www.selleckchem.com/products/octyl-gallate.html

$$$$
S5709 Norgestrel.cdx
csChFnd80/03292411102D

 27 30  0  0  0  0  0  0  0  0999 V2000
    7.3179    4.1962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3179    2.7685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6629    4.6275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1100    4.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1100    2.0745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6629    2.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4865    3.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1884    6.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    4.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0864    6.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    2.8157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1100    0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7021    7.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825    2.1176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8941    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825    0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4707    2.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4707    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549    2.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549    0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    1.2666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1100    3.5098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    1.4706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825    3.5451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8266    4.6433    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  1  0  0  0
  2  6  1  0  0  0  0
  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
  6 12  1  0  0  0  0
  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> (459)
4566

>  <Formula> (459)
C21H28O2

>  <MolWeight> (459)
312.44582

>  <Cat> (459)
S5709

>  <Name> (459)
Norgestrel

>  <Synonyms> (459)
WY-3707, SH-70850, SH-850, FH 122-A

>  <Target> (459)
ROS

>  <Form> (459)
free base

>  <CAS> (459)
6533-00-2

>  <URL> (459)
http://selleckchem.com/products/norgestrel.html

$$$$

csChFnd80/03292411102D

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.2159    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284    2.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    1.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6409    4.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848    4.2158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8534    3.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8534    2.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848    1.9505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0077    3.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4077    3.0831    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   10.1078    4.2954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1077    1.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5077    1.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2077    0.6579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6077    0.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3077    1.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6078    3.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2078    3.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5078    4.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3080    4.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7080    4.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6160    5.5426    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
  6  7  2  0  0  0  0
 14 15  1  0  0  0  0
  7 12  1  0  0  0  0
 15 16  2  0  0  0  0
  1  2  1  0  0  0  0
 15 17  1  0  0  0  0
 11  8  1  0  0  0  0
 17 18  1  0  0  0  0
  3  4  1  0  0  0  0
 18 19  2  0  0  0  0
  8  9  2  0  0  0  0
 19 20  1  0  0  0  0
  9  6  1  0  0  0  0
 20 21  2  0  0  0  0
 11 12  2  0  0  0  0
 21 22  1  0  0  0  0
  4  5  2  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
  5  1  1  0  0  0  0
 23 24  1  0  0  0  0
  2  3  2  0  0  0  0
 22 25  1  0  0  0  0
  1  6  1  0  0  0  0
 25 26  1  0  0  0  0
 10 27  1  0  0  0  0
M  END
>  <Mol_ID> (460)
4620

>  <Formula> (460)
C19H17N4NaO2S

>  <MolWeight> (460)
388.41865

>  <Cat> (460)
S5502

>  <Name> (460)
Ilaprazole sodium

>  <Synonyms> (460)
IY-81149 sodium

>  <Target> (460)
ATPase,Proton Pump

>  <Form> (460)
Sodium Salt

>  <CAS> (460)
172152-50-0

>  <URL> (460)
http://www.selleckchem.com/products/iiaprazole-sodium.html

$$$$

csChFnd80/03292411102D

 44 42  0  0  0  0  0  0  0  0999 V2000
   14.5492    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.4509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.7509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    8.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.7509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.6509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.5509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.9509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   12.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.5509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1334    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
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 10 13  1  0  0  0  0
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 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
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 40 43  2  0  0  0  0
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M  END
>  <Mol_ID> (461)
4666

>  <Formula> (461)
C26H52N6O11S

>  <MolWeight> (461)
656.78968

>  <Cat> (461)
S5742

>  <Name> (461)
Deferoxamine mesylate (Ba 33112)

>  <Synonyms> (461)
Desferrioxamine B, DFOM, NSC 644468

>  <Target> (461)
Autophagy,Beta Amyloid,Ferroptosis,HIF

>  <Form> (461)
mesylate

>  <CAS> (461)
138-14-7

>  <URL> (461)
http://www.selleckchem.com/products/deferoxamine-mesylate.html

$$$$

csChFnd80/03292411102D

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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  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  2  0  0  0  0
M  END
>  <Mol_ID> (462)
4692

>  <Formula> (462)
C6H11NOS2

>  <MolWeight> (462)
177.28764

>  <Cat> (462)
S5771

>  <Name> (462)
Sulforaphane

>  <Synonyms> (462)
N/A

>  <Target> (462)
HDAC,Heme Oxygenase,NF-¦ÊB,Nrf2,ROS

>  <Form> (462)
Free Base

>  <CAS> (462)
4478-93-7

>  <URL> (462)
http://www.selleckchem.com/products/sulforaphane.html

$$$$

csChFnd80/03292411102D

 28 30  0  0  0  0  0  0  0  0999 V2000
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   14.5550    1.8471    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9950    0.7130    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2750    1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 22  1  0  0  0  0
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 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 15 22  1  0  0  0  0
 16 20  2  0  0  0  0
 18 21  1  0  0  0  0
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M  END
>  <Mol_ID> (463)
4694

>  <Formula> (463)
C19H12F3NO3S2

>  <MolWeight> (463)
423.4286896

>  <Cat> (463)
S5774

>  <Name> (463)
CY-09

>  <Synonyms> (463)
N/A

>  <Target> (463)
NLRP3

>  <Form> (463)
Free Base

>  <CAS> (463)
1073612-91-5

>  <URL> (463)
http://www.selleckchem.com/products/cy-09.html

$$$$

csChFnd80/03292411102D

 19 20  0  0  0  0  0  0  0  0999 V2000
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  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  5  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  4  1  0  0  0  0
  5  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12  8  2  0  0  0  0
  9 10  2  0  0  0  0
 14  9  1  0  0  0  0
  9 11  1  0  0  0  0
 15 10  1  0  0  0  0
 11 13  2  0  0  0  0
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 15 18  1  0  0  0  0
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M  END
>  <Mol_ID> (464)
4698

>  <Formula> (464)
C14H22N2O3

>  <MolWeight> (464)
266.33608

>  <Cat> (464)
S5779

>  <Name> (464)
Trimetazidine

>  <Synonyms> (464)
N/A

>  <Target> (464)
Others

>  <Form> (464)
Free Base

>  <CAS> (464)
5011-34-7

>  <URL> (464)
http://www.selleckchem.com/products/trimetazidine.html

$$$$

csChFnd80/03292411102D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (465)
4705

>  <Formula> (465)
C16H17BrN2S

>  <MolWeight> (465)
349.28858

>  <Cat> (465)
S5791

>  <Name> (465)
Cyclic Pifithrin-¦Á hydrobromide

>  <Synonyms> (465)
N/A

>  <Target> (465)
p53

>  <Form> (465)
hydrobromide

>  <CAS> (465)
511296-88-1

>  <URL> (465)
http://www.selleckchem.com/products/cyclic-pifithrin-hydrobromide.html

$$$$

csChFnd80/03292411102D

 13 14  0  0  0  0  0  0  0  0999 V2000
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    0.0000    3.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5063    1.0632    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  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  2  0  0  0  0
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 10 12  1  0  0  0  0
 12 13  3  0  0  0  0
M  END
>  <Mol_ID> (466)
4709

>  <Formula> (466)
C12H13N

>  <MolWeight> (466)
171.23832

>  <Cat> (466)
S5795

>  <Name> (466)
Rasagiline

>  <Synonyms> (466)
TVP-1012

>  <Target> (466)
MAO

>  <Form> (466)
Free Base

>  <CAS> (466)
136236-51-6

>  <URL> (466)
http://www.selleckchem.com/products/rasagiline.html

$$$$

csChFnd80/03292411102D

 21 23  0  0  0  0  0  0  0  0999 V2000
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 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 17 21  2  0  0  0  0
 16 18  2  0  0  0  0
 12 19  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (467)
4710

>  <Formula> (467)
C15H11Cl2NO3

>  <MolWeight> (467)
324.15874

>  <Cat> (467)
S5800

>  <Name> (467)
Alda 1

>  <Synonyms> (467)
N/A

>  <Target> (467)
Dehydrogenase

>  <Form> (467)
Free Base

>  <CAS> (467)
349438-38-6

>  <URL> (467)
http://www.selleckchem.com/products/alda-1.html

$$$$

csChFnd80/03292411102D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.6372    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    3.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
>  <Mol_ID> (468)
4714

>  <Formula> (468)
C5H10N2O2S

>  <MolWeight> (468)
162.2101

>  <Cat> (468)
S5804

>  <Name> (468)
N-Acetylcysteine amide

>  <Synonyms> (468)
N/A

>  <Target> (468)
HIF,Immunology & Inflammation related,NF-¦ÊB,ROS

>  <Form> (468)
Free Base

>  <CAS> (468)
38520-57-9

>  <URL> (468)
http://www.selleckchem.com/products/n-acetylcysteine-amide.html

$$$$

csChFnd80/03292411102D

 10  8  0  0  0  0  0  0  0  0999 V2000
    1.2110    1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    1.8955    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    1.8955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    3.9955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8594    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  1  9  3  0  0  0  0
M  END
>  <Mol_ID> (469)
4720

>  <Formula> (469)
C5H10ClN3S

>  <MolWeight> (469)
179.671

>  <Cat> (469)
S5811

>  <Name> (469)
Kevetrin hydrochloride

>  <Synonyms> (469)
Thioureidobutyronitrile HCl

>  <Target> (469)
p53

>  <Form> (469)
hydrochloride

>  <CAS> (469)
66592-89-0

>  <URL> (469)
http://www.selleckchem.com/products/kevetrin-hydrochloride.html

$$$$

csChFnd80/03292411102D

 37 41  0  0  0  0  0  0  0  0999 V2000
    1.2128    3.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    1.9127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    0.1403    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
    3.6375    1.9123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.8241    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
    6.0625    1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    3.3122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0627    4.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    4.0120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2748    2.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    3.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    4.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7000    5.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9123    4.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    3.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1250    5.4114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    6.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9127    7.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7005    8.2117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7007    9.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877    7.5117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0091    8.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1092    7.2689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877    6.1117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4875    4.7117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    5.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    6.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8500    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6378    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    4.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0  0  0  0
 30 31  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  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
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  6  0  0  0
 28 25  1  0  0  0  0
 28 29  1  1  0  0  0
 30 28  1  0  0  0  0
 13 30  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  0  0  0  0
 33 34  1  6  0  0  0
 35 33  1  0  0  0  0
 35 36  1  1  0  0  0
  7 35  1  0  0  0  0
 35 37  1  0  0  0  0
  1 37  1  0  0  0  0
 11 33  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
>  <Mol_ID> (470)
4802

>  <Formula> (470)
C30H48O4

>  <MolWeight> (470)
472.69972

>  <Cat> (470)
S9562

>  <Name> (470)
Pomolic acid

>  <Synonyms> (470)
N/A

>  <Target> (470)
Apoptosis related

>  <Form> (470)
Free Base

>  <CAS> (470)
13849-91-7

>  <URL> (470)
http://www.selleckchem.com/products/pomolic-acid.html

$$$$

csChFnd80/03292411102D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2196    4.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    5.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077    2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325    6.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076    6.2917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
>  <Mol_ID> (471)
4812

>  <Formula> (471)
C7H6O2

>  <MolWeight> (471)
122.12134

>  <Cat> (471)
S6008

>  <Name> (471)
p-Hydroxybenzaldehyde

>  <Synonyms> (471)
4-Hydroxybenzaldehyde, 4-Formylphenol, p-Formylphenol

>  <Target> (471)
GABA Receptor

>  <Form> (471)
free base

>  <CAS> (471)
123-08-0

>  <URL> (471)
http://www.selleck.cn/products/p-hydroxybenzaldehyde.html

$$$$

csChFnd80/03292411102D

 16 15  0  0  0  0  0  0  0  0999 V2000
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (472)
4814

>  <Formula> (472)
C12H20O4

>  <MolWeight> (472)
228.2848

>  <Cat> (472)
S6163

>  <Name> (472)
Traumatic acid

>  <Synonyms> (472)
Trans-2-dodecenedioic acid

>  <Target> (472)
Others

>  <Form> (472)
free base

>  <CAS> (472)
6402-36-4

>  <URL> (472)
http://www.selleck.cn/products/traumatic-acid.html

$$$$

csChFnd80/03292411102D

  7  4  0  0  0  0  0  0  0  0999 V2000
    1.4000    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0383    2.2827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383    2.2827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (473)
4881

>  <Formula> (473)
C3H13NO3

>  <MolWeight> (473)
111.14022

>  <Cat> (473)
S6042

>  <Name> (473)
Trimethylamine N-oxide dihydrate

>  <Synonyms> (473)
N/A

>  <Target> (473)
Others

>  <Form> (473)
dihydrate

>  <CAS> (473)
62637-93-8

>  <URL> (473)
http://www.selleck.cn/products/trimethylamine-n-oxide-dihydrate.html

$$$$

csChFnd80/03292411102D

  4  3  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  3  0  0  0  0
  2  4  1  0  0  0  0
M  END
>  <Mol_ID> (474)
4989

>  <Formula> (474)
CNNaS

>  <MolWeight> (474)
81.07217

>  <Cat> (474)
S6281

>  <Name> (474)
Sodium Thiocyanate

>  <Synonyms> (474)
Sodium rhodanide, Sodium sulfocyanate, Sodium rhodanate

>  <Target> (474)
Interleukins,ROS

>  <Form> (474)
free base

>  <CAS> (474)
540-72-7

>  <URL> (474)
http://www.selleck.cn/products/sodium-thiocyanate.html

$$$$

csChFnd80/03292411102D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
M  END
>  <Mol_ID> (475)
4994

>  <Formula> (475)
C6H8O6

>  <MolWeight> (475)
176.12412

>  <Cat> (475)
S6286

>  <Name> (475)
Tricarballylic acid

>  <Synonyms> (475)
Carballylic acid; 1,2,3-Propanetricarboxylic acid; ¦Â-Carboxyglutaric acid; Propane-1,2,3-tricarboxylic acid

>  <Target> (475)
Others

>  <Form> (475)
free base

>  <CAS> (475)
99-14-9

>  <URL> (475)
http://www.selleck.cn/products/tricarballylic-acid.html

$$$$

csChFnd80/03292411102D

 37 41  0  0  0  0  0  0  0  0999 V2000
    0.3623    3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    1.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423    2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    3.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    4.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3289    1.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6766    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6632    0.3911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0377    2.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9901    0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1229    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2554    0.8231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8225    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4225    2.1543    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6424    3.2835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0300    3.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5998    1.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9922    1.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8149    2.8458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2452    4.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8528    4.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2026    2.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9026    1.4878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2719    1.7796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4126    3.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1390    3.7412    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.6210    3.8789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8274    3.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0367    3.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8274    1.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2446    3.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2446    1.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4576    1.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6704    1.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6704    3.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4578    3.8845    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
  8 10  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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  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  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
M  END
>  <Mol_ID> (476)
5044

>  <Formula> (476)
C25H26N8O2S2

>  <MolWeight> (476)
534.65634

>  <Cat> (476)
S8778

>  <Name> (476)
UPGL00004

>  <Synonyms> (476)
N/A

>  <Target> (476)
Glutaminase

>  <Form> (476)
free base

>  <CAS> (476)
1890169-95-5

>  <URL> (476)
http://www.selleck.cn/products/upgl00004.html

$$$$

csChFnd80/03292411102D

 34 33  0  0  0  0  0  0  0  0999 V2000
   11.5564    5.6894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7029    4.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2224    5.2646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0037    7.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8425    5.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8429    3.4661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0629    6.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8030    3.9573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4231    7.0036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1290    5.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1361    2.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9364    5.2785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3769    3.9573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6267    2.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2617    3.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2605    5.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5995    5.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5571    2.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6095    4.7041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572    5.0665    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.8949    3.7142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049    5.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6196    6.4187    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5426    3.3518    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.9049    1.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1903    2.9895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802    4.7041    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9150    1.0096    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    0.9250    1.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9250    0.0196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049    0.0196    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2292    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7396    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.8333    6.4167    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  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
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (477)
5061

>  <Formula> (477)
C10H12N4Na3O14P3

>  <MolWeight> (477)
574.111273

>  <Cat> (477)
S6103

>  <Name> (477)
Inosine 5¡ä-triphosphate trisodium salt

>  <Synonyms> (477)
N/A

>  <Target> (477)
Others

>  <Form> (477)
trisodium salt

>  <CAS> (477)
35908-31-7

>  <URL> (477)
http://www.selleck.cn/products/inosine-5-triphosphate-trisodium-salt.html

$$$$

csChFnd80/03292411102D

 10  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0070    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6200    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (478)
5077

>  <Formula> (478)
C5H7KO4

>  <MolWeight> (478)
170.20498

>  <Cat> (478)
S6222

>  <Name> (478)
Ethyl potassium malonate

>  <Synonyms> (478)
Potassium 3-ethoxy-3-oxopropanoate, Malonic Acid Monoethyl Ester Potassium Salt

>  <Target> (478)
Dehydrogenase

>  <Form> (478)
free base

>  <CAS> (478)
6148-64-7

>  <URL> (478)
http://www.selleck.cn/products/ethyl-potassium-malonate.html

$$$$

csChFnd80/03292411102D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.3235    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623    4.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1937    3.5940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6278    2.2579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8048    1.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0326    2.2579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8554    1.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4667    3.5939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3303    4.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7982    4.0265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9346    3.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0711    4.0264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6348    5.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3422    6.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7397    6.5897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6435    7.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2326    7.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284    6.5804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2318    5.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4673    3.6473    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    0.1603    4.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7743    3.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9656    2.3403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690    4.9543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    6.0423    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760    6.9233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2070    7.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 13 19  2  0  0  0  0
 10 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  2 22  1  0  0  0  0
A    1
?xNa?
M  END
>  <Mol_ID> (479)
5089

>  <Formula> (479)
C10H15N5O10P2R

>  <MolWeight> (479)
427.201122

>  <Cat> (479)
S6325

>  <Name> (479)
Adenosine 5¡ä-diphosphate sodium salt

>  <Synonyms> (479)
Adenosine diphosphate sodium salt, ADP sodium salt, Adenosine 5¡ä-pyrophosphate sodium salt, Adenosine pyrophosphate sodium salt

>  <Target> (479)
Others

>  <Form> (479)
sodium salt

>  <CAS> (479)
20398-34-9

>  <URL> (479)
http://www.selleck.cn/products/adenosine-5-diphosphate-sodium-salt.html

$$$$

csChFnd80/03292411102D

 32 36  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  1  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  2  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
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871    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
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3933    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7933    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4933    7.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7933    8.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3933    8.4098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6933    7.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 H   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
    8.4871    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  2 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 12  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
 16 27  2  0  0  0  0
  5 28  1  1  0  0  0
 11 29  1  6  0  0  0
 12 30  1  1  0  0  0
  9 31  1  1  0  0  0
 10 32  1  6  0  0  0
M  END
>  <Mol_ID> (480)
5110

>  <Formula> (480)
C26H33NO2

>  <MolWeight> (480)
391.54572

>  <Cat> (480)
S2246

>  <Name> (480)
Abiraterone Acetate (CB7630)

>  <Synonyms> (480)
CB7630, CB-7630

>  <Target> (480)
Androgen Receptor,P450 (e.g. CYP17)

>  <Form> (480)
Acetate

>  <CAS> (480)
154229-18-2

>  <URL> (480)
http://www.selleck.cn/products/Abiraterone-Acetate-CB7630.html

$$$$

csChFnd80/03292411102D

 29 31  0  0  0  0  0  0  0  0999 V2000
   15.4000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5001    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8001    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4002    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7001    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7002    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3002    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3002    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2002    2.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 29 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (481)
5117

>  <Formula> (481)
C24H29N3O2

>  <MolWeight> (481)
391.50596

>  <Cat> (481)
S2799

>  <Name> (481)
Daporinad

>  <Synonyms> (481)
FK866, APO866

>  <Target> (481)
Autophagy,NAMPT,Transferase

>  <Form> (481)
Free Base

>  <CAS> (481)
658084-64-1

>  <URL> (481)
http://www.selleck.cn/products/apo866-fk866.html

$$$$

csChFnd80/03292411102D

 24 26  0  0  0  0  0  0  0  0999 V2000
   11.8984    1.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7214    0.2668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7221    2.5321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0532    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7009    3.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0532    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4984    1.3751    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3983    2.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957    1.3665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2982    3.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8007    2.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2982    1.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5975    2.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5989    5.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4998    6.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4006    5.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.4284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2657    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2656    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    5.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    6.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4781    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4782    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
 18  4  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  1  0  0  0  0
 10  5  2  0  0  0  0
 16  5  1  0  0  0  0
 19  6  1  0  0  0  0
 11  7  1  0  0  0  0
  8 11  1  0  0  0  0
  9  8  2  0  0  0  0
 12  9  1  0  0  0  0
 14 10  1  0  0  0  0
 10 13  1  0  0  0  0
 13 12  2  0  0  0  0
 20 14  1  0  0  0  0
 15 20  1  0  0  0  0
 21 15  1  0  0  0  0
 17 21  1  0  0  0  0
 22 17  1  0  0  0  0
 24 18  2  0  0  0  0
 23 19  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (482)
5134

>  <Formula> (482)
C18H21N3O2S

>  <MolWeight> (482)
343.44324

>  <Cat> (482)
S5885

>  <Name> (482)
Rabeprazole Related Compound E

>  <Synonyms> (482)
Rabeprazole thioether

>  <Target> (482)
Proton Pump

>  <Form> (482)
Free Base

>  <CAS> (482)
117977-21-6

>  <URL> (482)
http://www.selleck.cn/products/rabeprazole-related-compound-e.html

$$$$

csChFnd80/03292411102D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Mol_ID> (483)
5147

>  <Formula> (483)
C6H13NO5

>  <MolWeight> (483)
179.17112

>  <Cat> (483)
S6400

>  <Name> (483)
Glucosamine

>  <Synonyms> (483)
2-amino-2-deoxy-D-glucose

>  <Target> (483)
HIF

>  <Form> (483)
Free Base

>  <CAS> (483)
3416-24-8

>  <URL> (483)
http://www.selleck.cn/products/glucosamine.html

$$$$

csChFnd80/03292411102D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    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
    2.4249   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    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    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    4.7694    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 10  2  0  0  0  0
 10  6  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  3  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  8 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 22  1  0  0  0  0
M  END
>  <Mol_ID> (484)
5161

>  <Formula> (484)
C21H20N4O

>  <MolWeight> (484)
344.4097

>  <Cat> (484)
S6417

>  <Name> (484)
GK921

>  <Synonyms> (484)
N/A

>  <Target> (484)
Glutaminase

>  <Form> (484)
Free Base

>  <CAS> (484)
1025015-40-0

>  <URL> (484)
http://www.selleck.cn/products/gk921.html

$$$$

csChFnd80/03292411102D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.6655    3.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779    2.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6653    4.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    2.3870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0906    3.1025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779    1.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    5.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    3.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3029    2.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5154    3.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2281    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7278    2.4027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6926    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (485)
5166

>  <Formula> (485)
C8H11Cl2N3O

>  <MolWeight> (485)
236.09844

>  <Cat> (485)
S6422

>  <Name> (485)
Lazabemide

>  <Synonyms> (485)
Ro 19-6327

>  <Target> (485)
MAO

>  <Form> (485)
Free Base

>  <CAS> (485)
103878-83-7

>  <URL> (485)
http://www.selleck.cn/products/lazabemide.html

$$$$

csChFnd80/03292411102D

 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
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 O   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
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    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
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  1  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 21  2  0  0  0  0
 14 19  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  6  0  0  0
 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
 36 41  1  0  0  0  0
 36 42  2  0  0  0  0
 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> (486)
5181

>  <Formula> (486)
C33H44N4O10

>  <MolWeight> (486)
656.72326

>  <Cat> (486)
S6441

>  <Name> (486)
Riboflavin Tetrabutyrate

>  <Synonyms> (486)
N/A

>  <Target> (486)
Others

>  <Form> (486)
Tetrabutyrate

>  <CAS> (486)
752-56-7

>  <URL> (486)
http://www.selleck.cn/products/riboflavin-tetrabutyrate.html

$$$$

csChFnd80/03292411102D

 21 21  0  0  0  0  0  0  0  0999 V2000
   11.5471    3.5125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.9471    3.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5471    4.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6471    2.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6000    3.6373    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
    3.5000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6373    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
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5471    2.1125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1471    3.5125    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
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
  1 20  2  0  0  0  0
  1 21  1  0  0  0  0
M  END
>  <Mol_ID> (487)
5200

>  <Formula> (487)
C12H15N3O5S

>  <MolWeight> (487)
313.3296

>  <Cat> (487)
S6462

>  <Name> (487)
Amezinium (methylsulfate)

>  <Synonyms> (487)
N/A

>  <Target> (487)
MAO

>  <Form> (487)
methylsulfate

>  <CAS> (487)
30578-37-1

>  <URL> (487)
http://www.selleck.cn/products/amezinium.html

$$$$

csChFnd80/03292411102D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.2124   10.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.5444    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.6444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.7444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    6.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    8.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    9.1770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    5.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2158    4.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    3.3150    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3702    3.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3702    5.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5028    2.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7818    3.4942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3565    1.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9144    2.6713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1934    3.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7681    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9452    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3375    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3260    2.4178    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.3397    4.6331    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4880    3.7736    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 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  2  0  0  0  0
 21 17  1  0  0  0  0
 20 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
 25 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 27  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
M  END
>  <Mol_ID> (488)
5231

>  <Formula> (488)
C22H16F4N4OS

>  <MolWeight> (488)
460.4472528

>  <Cat> (488)
S8793

>  <Name> (488)
ULK-101

>  <Synonyms> (488)
N/A

>  <Target> (488)
Autophagy,ULK

>  <Form> (488)
Free Base

>  <CAS> (488)
2443816-45-1

>  <URL> (488)
http://www.selleck.cn/products/ulk-101.html

$$$$

csChFnd80/03292411102D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  3  0  0  0  0
 12 14  3  0  0  0  0
M  END
>  <Mol_ID> (489)
6481

>  <Formula> (489)
C9H5ClN4

>  <MolWeight> (489)
204.6158

>  <Cat> (489)
S6494

>  <Name> (489)
CCCP

>  <Synonyms> (489)
Carbonyl cyanide m-chlorophenyl hydrazone, Carbonyl cyanide 3-chlorophenylhydrazone

>  <Target> (489)
IFN,STING

>  <Form> (489)
free base

>  <CAS> (489)
555-60-2

>  <URL> (489)
http://www.selleck.cn/products/cccp.html

$$$$

csChFnd80/03292411102D

 32 36  0  0  0  0  0  0  0  0999 V2000
   15.9492    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2244    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8244    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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free base

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1260075-17-9

>  <URL> (490)
http://www.selleck.cn/products/mitapivat.html

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N/A

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AChR

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6159-55-3

>  <URL> (491)
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>  <MolWeight> (492)
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>  <Target> (492)
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Free Base

>  <CAS> (492)
212779-48-1

>  <URL> (492)
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DMNQ

>  <Synonyms> (493)
N/A

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6956-96-3

>  <URL> (493)
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>  <Synonyms> (494)
N/A

>  <Target> (494)
MAO

>  <Form> (494)
Free Base

>  <CAS> (494)
948841-07-4

>  <URL> (494)
http://www.selleck.cn/products/tb5.html

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>  <Name> (495)
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>  <Synonyms> (495)
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>  <Target> (495)
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Free Base

>  <CAS> (495)
96187-53-0

>  <URL> (495)
http://www.selleck.cn/products/brequinar.html

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csChFnd80/03292411102D

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    6.8416    4.8863    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
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  6 11  1  0  0  0  0
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 23 24  1  0  0  0  0
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 12 15  1  0  0  0  0
  6 12  1  0  0  0  0
  1  9  1  0  0  0  0
M  END
>  <Mol_ID> (500)
6656

>  <Formula> (500)
C19H26N2O3

>  <MolWeight> (500)
330.42134

>  <Cat> (500)
S6749

>  <Name> (500)
ASP-9521

>  <Synonyms> (500)
N/A

>  <Target> (500)
Dehydrogenase

>  <Form> (500)
Free Base

>  <CAS> (500)
1126084-37-4

>  <URL> (500)
http://www.selleck.cn/products/asp-9521.html

$$$$

csChFnd80/03292411102D

 30 33  0  0  0  0  0  0  0  0999 V2000
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    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3118    0.6281    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 14 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
 27 29  1  0  0  0  0
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M  END
>  <Mol_ID> (501)
6669

>  <Formula> (501)
C19H13F5N6

>  <MolWeight> (501)
420.338736

>  <Cat> (501)
S8820

>  <Name> (501)
Unesbulin (PTC596)

>  <Synonyms> (501)
N/A

>  <Target> (501)
Apoptosis related,Bcl-2,BMI-1

>  <Form> (501)
Free Base

>  <CAS> (501)
1610964-64-1

>  <URL> (501)
http://www.selleck.cn/products/ptc596.html

$$$$

csChFnd80/03292411102D

 27 28  0  0  0  0  0  0  0  0999 V2000
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    0.9763    6.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    2.0900    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    6.4404    3.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0768    1.5278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.2876    6.4276    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
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  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
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 16  1  0  0  0  0
 17 12  1  1  0  0  0
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 20 21  1  0  0  0  0
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 22 17  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 19 26  1  1  0  0  0
M  END
>  <Mol_ID> (502)
6670

>  <Formula> (502)
C22H33ClN2O2

>  <MolWeight> (502)
392.96262

>  <Cat> (502)
S8828

>  <Name> (502)
Gboxin

>  <Synonyms> (502)
N/A

>  <Target> (502)
ATPase,OXPHOS

>  <Form> (502)
Free Base

>  <CAS> (502)
2101315-36-8

>  <URL> (502)
http://www.selleck.cn/products/gboxin.html

$$$$

csChFnd80/03292411102D

 35 37  0  0  0  0  0  0  0  0999 V2000
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    3.6373    8.0092    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (503)
6673

>  <Formula> (503)
C21H18ClF5N4O4

>  <MolWeight> (503)
520.837036

>  <Cat> (503)
S8847

>  <Name> (503)
Orludodstat (BAY 2402234)

>  <Synonyms> (503)
N/A

>  <Target> (503)
Dehydrogenase

>  <Form> (503)
Free Base

>  <CAS> (503)
2225819-06-5

>  <URL> (503)
http://www.selleck.cn/products/bay-2402234.html

$$$$

csChFnd80/03292411102D

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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  3  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 20  1  0  0  0  0
M  END
>  <Mol_ID> (504)
6678

>  <Formula> (504)
C19H21Br2N3O

>  <MolWeight> (504)
467.19754

>  <Cat> (504)
S8865

>  <Name> (504)
BAI1

>  <Synonyms> (504)
N/A

>  <Target> (504)
Bcl-2

>  <Form> (504)
Free Base

>  <CAS> (504)
335165-68-9

>  <URL> (504)
http://www.selleck.cn/products/bai1.html

$$$$

csChFnd80/03292411102D

 17 19  0  0  0  0  0  0  0  0999 V2000
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  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  2 11  1  0  0  0  0
  3 17  3  0  0  0  0
  4  5  1  0  0  0  0
  4  9  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 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
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M  END
>  <Mol_ID> (505)
6686

>  <Formula> (505)
C14H13N3

>  <MolWeight> (505)
223.27312

>  <Cat> (505)
S9519

>  <Name> (505)
Fadrozole (CGS16949A)

>  <Synonyms> (505)
CGS16949A

>  <Target> (505)
Aromatase

>  <Form> (505)
Free Base

>  <CAS> (505)
102676-47-1

>  <URL> (505)
http://www.selleck.cn/products/fadrozole.html

$$$$

csChFnd80/03292411102D

 27 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
  1  5  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 13 14  1  0  0  0  0
  7 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
  6 17  1  0  0  0  0
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  8 19  2  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
  9 24  2  0  0  0  0
  5  6  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  3 25  1  0  0  0  0
M  END
>  <Mol_ID> (506)
6692

>  <Formula> (506)
C22H17N3O2

>  <MolWeight> (506)
355.38928

>  <Cat> (506)
S6606

>  <Name> (506)
CDD3505

>  <Synonyms> (506)
N/A

>  <Target> (506)
P450 (e.g. CYP17)

>  <Form> (506)
Free Base

>  <CAS> (506)
173865-33-3

>  <URL> (506)
http://www.selleck.cn/products/cdd3505.html

$$$$

csChFnd80/03292411102D

 19 19  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
  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
 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 15 16  1  0  0  0  0
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 11  6  1  6  0  0  0
M  END
>  <Mol_ID> (507)
6702

>  <Formula> (507)
C11H15ClN2O5

>  <MolWeight> (507)
290.7002

>  <Cat> (507)
S2935

>  <Name> (507)
Nicotinamide Riboside Chloride

>  <Synonyms> (507)
N/A

>  <Target> (507)
Sirtuin

>  <Form> (507)
Chloride

>  <CAS> (507)
23111-00-4

>  <URL> (507)
http://www.selleck.cn/products/nicotinamide-riboside-chloride.html

$$$$

csChFnd80/03292411102D

 27 29  0  0  0  0  0  0  0  0999 V2000
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 25 26  1  0  0  0  0
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M  END
>  <Mol_ID> (508)
6708

>  <Formula> (508)
C19H14F2N4O2

>  <MolWeight> (508)
368.3368664

>  <Cat> (508)
S6650

>  <Name> (508)
EN6

>  <Synonyms> (508)
N/A

>  <Target> (508)
Autophagy

>  <Form> (508)
Free Base

>  <CAS> (508)
1808714-73-9

>  <URL> (508)
http://www.selleck.cn/products/en6.html

$$$$

csChFnd80/03292411102D

 26 30  0  0  0  0  0  0  0  0999 V2000
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 25 20  2  0  0  0  0
 26 24  2  0  0  0  0
  2  5  1  0  0  0  0
  7 12  2  0  0  0  0
 25 26  1  0  0  0  0
 13 14  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (509)
6712

>  <Formula> (509)
C18H12N6OS

>  <MolWeight> (509)
360.39248

>  <Cat> (509)
S6656

>  <Name> (509)
VAS2870

>  <Synonyms> (509)
N/A

>  <Target> (509)
NADPH-oxidase

>  <Form> (509)
Free Base

>  <CAS> (509)
722456-31-7

>  <URL> (509)
http://www.selleck.cn/products/vas2870.html

$$$$

csChFnd80/03292411102D

 33 36  0  0  0  0  0  0  0  0999 V2000
   16.7649    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5524    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7649    0.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9773    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3400    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1276    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9151    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9151    4.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1274    3.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7055    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
  6  7  1  0  0  0  0
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 22 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 13 15  1  0  0  0  0
 12 13  1  0  0  0  0
  8 12  1  0  0  0  0
  5  6  1  0  0  0  0
  2  5  1  0  0  0  0
 29 30  1  0  0  0  0
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M  END
>  <Mol_ID> (510)
6731

>  <Formula> (510)
C23H24N4O6

>  <MolWeight> (510)
452.45986

>  <Cat> (510)
S6689

>  <Name> (510)
Merimepodib

>  <Synonyms> (510)
Merimempodib; MMPD; VI-21,497; VX-497

>  <Target> (510)
Dehydrogenase,HCV

>  <Form> (510)
Free Base

>  <CAS> (510)
198821-22-6

>  <URL> (510)
http://www.selleck.cn/products/merimepodib.html

$$$$

csChFnd80/03292411102D

 35 39  0  0  0  0  0  0  0  0999 V2000
    4.6225    5.8986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1360    4.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7772   10.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9896   10.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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M  END
>  <Mol_ID> (511)
6735

>  <Formula> (511)
C28H38N4O3

>  <MolWeight> (511)
478.62632

>  <Cat> (511)
S8812

>  <Name> (511)
CM272

>  <Synonyms> (511)
N/A

>  <Target> (511)
DNA Methyltransferase

>  <Form> (511)
Free Base

>  <CAS> (511)
1846570-31-7

>  <URL> (511)
http://www.selleck.cn/products/cm272-cm-272.html

$$$$

csChFnd80/03292411102D

 25 27  0  0  0  0  0  0  0  0999 V2000
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 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
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 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
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M  END
>  <Mol_ID> (512)
6742

>  <Formula> (512)
C18H15ClN4O2

>  <MolWeight> (512)
354.7903

>  <Cat> (512)
S8949

>  <Name> (512)
Olutasidenib (FT-2102)

>  <Synonyms> (512)
N/A

>  <Target> (512)
Dehydrogenase

>  <Form> (512)
Free Base

>  <CAS> (512)
1887014-12-1

>  <URL> (512)
http://www.selleck.cn/products/olutasidenib-ft-2102.html

$$$$

csChFnd80/03292411102D

 59 64  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (513)
6743

>  <Formula> (513)
C42H72O13

>  <MolWeight> (513)
785.01328

>  <Cat> (513)
S9044

>  <Name> (513)
Ginsenoside F2

>  <Synonyms> (513)
N/A

>  <Target> (513)
Others

>  <Form> (513)
Free Base

>  <CAS> (513)
62025-49-4

>  <URL> (513)
http://www.selleck.cn/products/ginsenoside-f2.html

$$$$

csChFnd80/03292411102D

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M  END
>  <Mol_ID> (514)
6747

>  <Formula> (514)
C48H28O30

>  <MolWeight> (514)
1084.71792

>  <Cat> (514)
S9131

>  <Name> (514)
Punicalagin

>  <Synonyms> (514)
N/A

>  <Target> (514)
Anti-infection,Immunology & Inflammation related

>  <Form> (514)
Free Base

>  <CAS> (514)
65995-63-3

>  <URL> (514)
http://www.selleck.cn/products/punicalagin.html

$$$$

csChFnd80/03292411102D

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   18.1859   11.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 22  1  6  0  0  0
  3  2  1  0  0  0  0
  4  9  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9 24  1  6  0  0  0
 10  2  1  0  0  0  0
 11  6  1  0  0  0  0
 12 14  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15  1  1  0  0  0  0
 16 19  1  0  0  0  0
 17  5  1  0  0  0  0
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 20 23  1  0  0  0  0
 21  6  1  0  0  0  0
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 23 15  2  0  0  0  0
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 18 25  1  6  0  0  0
 14 26  1  6  0  0  0
 27  5  2  0  0  0  0
  3 28  1  1  0  0  0
  4 29  1  1  0  0  0
  7 30  1  6  0  0  0
  8 31  1  1  0  0  0
 32 25  1  0  0  0  0
 33 25  2  0  0  0  0
 12 34  1  1  0  0  0
 35 15  1  0  0  0  0
 16 36  1  6  0  0  0
 37 39  2  0  0  0  0
 38 32  2  0  0  0  0
 39 33  1  0  0  0  0
 40 37  1  0  0  0  0
 19 41  1  1  0  0  0
 42 40  1  0  0  0  0
 21 20  2  0  0  0  0
 17 18  1  0  0  0  0
 37 38  1  0  0  0  0
 12  7  1  0  0  0  0
 16  8  1  0  0  0  0
M  END
>  <Mol_ID> (515)
6751

>  <Formula> (515)
C28H34O14

>  <MolWeight> (515)
594.56116

>  <Cat> (515)
S9235

>  <Name> (515)
Didymin

>  <Synonyms> (515)
Neoponcirin, Isosakuranetin-7-O-rutinoside

>  <Target> (515)
p53

>  <Form> (515)
Free Base

>  <CAS> (515)
14259-47-3

>  <URL> (515)
http://www.selleck.cn/products/didymin.html

$$$$

csChFnd80/03292411102D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 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
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   13.3368    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (516)
6759

>  <Formula> (516)
C14H19ClN2O2

>  <MolWeight> (516)
282.76586

>  <Cat> (516)
S2419

>  <Name> (516)
Eprobemide

>  <Synonyms> (516)
Befol, LIS 630

>  <Target> (516)
MAO

>  <Form> (516)
Free Base

>  <CAS> (516)
87940-60-1

>  <URL> (516)
http://www.selleck.cn/products/eprobemide.html

$$$$

csChFnd80/03292411102D

 21 24  0  0  0  0  0  0  0  0999 V2000
    6.2497    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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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    7.4622    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0746    5.4124    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
  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> (517)
6778

>  <Formula> (517)
C12H15N3O6

>  <MolWeight> (517)
297.264

>  <Cat> (517)
S2427

>  <Name> (517)
Triglycidyl Isocyanurate (Teroxirone)

>  <Synonyms> (517)
Tris(2,3-epoxypropyl) Isocyanurate, TGI, TGIC

>  <Target> (517)
DNA/RNA Synthesis,p53

>  <Form> (517)
Free Base

>  <CAS> (517)
2451-62-9

>  <URL> (517)
http://www.selleckchem.com/products/triglycidyl-isocyanurat.html

$$$$

csChFnd80/03292411102D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.5382    3.2529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0923    2.7551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6257    0.2922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4399    1.9742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4264    0.9877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4874    3.0588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6708    2.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    2.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8383    1.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2382    1.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9840    2.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8793    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506    0.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0763    1.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1453    3.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5077    5.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8498    4.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8599    5.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  6 18  2  0  0  0  0
  7 19  1  0  0  0  0
  7 23  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (518)
6790

>  <Formula> (518)
C17H15N7

>  <MolWeight> (518)
317.3479

>  <Cat> (518)
S8943

>  <Name> (518)
VLX600

>  <Synonyms> (518)
N/A

>  <Target> (518)
Autophagy,Mitochondrial Metabolism,OXPHOS

>  <Form> (518)
Free Base

>  <CAS> (518)
327031-55-0

>  <URL> (518)
http://www.selleckchem.com/products/vlx600.html

$$$$

csChFnd80/03292411102D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9059    1.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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> (519)
6799

>  <Formula> (519)
C16H21NO2

>  <MolWeight> (519)
259.34344

>  <Cat> (519)
S8970

>  <Name> (519)
HQNO

>  <Synonyms> (519)
2-heptyl-4-hydroxyquinoline-N-oxide

>  <Target> (519)
Others

>  <Form> (519)
Free Base

>  <CAS> (519)
341-88-8

>  <URL> (519)
http://www.selleckchem.com/products/hqno.html

$$$$

csChFnd80/03292411102D

 28 31  0  0  0  0  0  0  0  0999 V2000
    7.2745    2.0999    0.0000 N   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
    6.0621    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (520)
6800

>  <Formula> (520)
C19H22N4O4S

>  <MolWeight> (520)
402.46738

>  <Cat> (520)
S8980

>  <Name> (520)
SBI-797812

>  <Synonyms> (520)
N/A

>  <Target> (520)
NAMPT

>  <Form> (520)
Free Base

>  <CAS> (520)
2237268-08-3

>  <URL> (520)
http://www.selleckchem.com/products/sbi-797812.html

$$$$

csChFnd80/03292411102D

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>  <Mol_ID> (521)
6853

>  <Formula> (521)
C27H32F3IN2O2

>  <MolWeight> (521)
600.4548596

>  <Cat> (521)
S0096

>  <Name> (521)
S-Gboxin

>  <Synonyms> (521)
N/A

>  <Target> (521)
OXPHOS

>  <Form> (521)
Free Base

>  <CAS> (521)
2101317-21-7

>  <URL> (521)
http://www.selleckchem.com/products/s-gboxin.html

$$$$

csChFnd80/03292411102D

 15 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (522)
6862

>  <Formula> (522)
C11H13NO3

>  <MolWeight> (522)
207.22582

>  <Cat> (522)
S0160

>  <Name> (522)
Toloxatone (MD69276)

>  <Synonyms> (522)
Humoryl, Perenum, Umoril

>  <Target> (522)
MAO

>  <Form> (522)
Free Base

>  <CAS> (522)
29218-27-7

>  <URL> (522)
http://www.selleckchem.com/products/md69276.html

$$$$

csChFnd80/03292411102D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (523)
6864

>  <Formula> (523)
C17H21ClN4O3S2

>  <MolWeight> (523)
428.95664

>  <Cat> (523)
S0209

>  <Name> (523)
BVT 2733

>  <Synonyms> (523)
N/A

>  <Target> (523)
Dehydrogenase

>  <Form> (523)
Free Base

>  <CAS> (523)
376640-41-4

>  <URL> (523)
http://www.selleckchem.com/products/bvt-2733.html

$$$$

csChFnd80/03292411102D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (524)
6879

>  <Formula> (524)
C15H9F4N5OS

>  <MolWeight> (524)
383.3234728

>  <Cat> (524)
S0469

>  <Name> (524)
ML216

>  <Synonyms> (524)
CID-49852229

>  <Target> (524)
DNA/RNA Synthesis

>  <Form> (524)
Free Base

>  <CAS> (524)
1430213-30-1

>  <URL> (524)
http://www.selleckchem.com/products/ml216.html

$$$$

csChFnd80/03292411102D

 20 22  0  0  0  0  0  0  0  0999 V2000
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  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (525)
6898

>  <Formula> (525)
C17H15ClN2

>  <MolWeight> (525)
282.7674

>  <Cat> (525)
S6790

>  <Name> (525)
Ellipticine hydrochloride

>  <Synonyms> (525)
NSC 71795 hydrochloride, PZE

>  <Target> (525)
Others,P450 (e.g. CYP17),Topoisomerase

>  <Form> (525)
Hydrochloride

>  <CAS> (525)
5081-48-1

>  <URL> (525)
http://www.selleckchem.com/products/ellipticine-hydrochloride.html

$$$$

csChFnd80/03292411102D

 24 26  0  0  0  0  0  0  0  0999 V2000
    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
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 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
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 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
 10 19  2  0  0  0  0
 14 19  1  0  0  0  0
 11 20  1  0  0  0  0
  9 18  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 22  1  0  0  0  0
  5 21  1  0  0  0  0
M  END
>  <Mol_ID> (526)
6902

>  <Formula> (526)
C20H20N2O2

>  <MolWeight> (526)
320.385

>  <Cat> (526)
S6815

>  <Name> (526)
CDN1163

>  <Synonyms> (526)
N/A

>  <Target> (526)
ATPase

>  <Form> (526)
Free Base

>  <CAS> (526)
892711-75-0

>  <URL> (526)
http://www.selleckchem.com/products/cdn1163.html

$$$$

csChFnd80/03292411102D

 31 35  0  0  0  0  0  0  0  0999 V2000
    7.3071    3.4810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2914    4.8714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0997    2.7649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6399    3.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3227    2.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6243    5.2999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0840    5.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3449    6.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8872    3.4810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0997    1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4500    4.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2148    6.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8872    4.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    2.7649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8872    0.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6052    6.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3734    7.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    1.3693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4566    3.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7117    4.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1801    8.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9587    8.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566    0.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335    2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3542    9.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335    1.3693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9084   10.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1473    4.1135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9277    2.1168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6319    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  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 29  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
  9 14  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  6  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
 14 19  1  0  0  0  0
 14 20  1  1  0  0  0
 15 18  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 31  1  1  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  1  0  0  0
M  END
>  <Mol_ID> (527)
6917

>  <Formula> (527)
C24H34O4

>  <MolWeight> (527)
386.52436

>  <Cat> (527)
S7821

>  <Name> (527)
Bufalin

>  <Synonyms> (527)
BF

>  <Target> (527)
ATPase,Others

>  <Form> (527)
Free Base

>  <CAS> (527)
465-21-4

>  <URL> (527)
http://www.selleckchem.com/products/bufalin.html

$$$$

csChFnd80/03292411102D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.4854    5.6817    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7112    6.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2703    1.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9161   11.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8420   11.7522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5112    6.9698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9161    9.4031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7112    4.5449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    8.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9161    6.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1492    3.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8199    3.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5112    9.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6186    8.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8199    5.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1492    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    5.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854    3.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3112    4.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4112    5.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6161   10.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9180    2.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0161   10.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8419    9.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6327    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1780    9.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1780   11.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9850    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  2  0  0  0  0
  3 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4 23  2  0  0  0  0
  5 25  1  0  0  0  0
  5 29  1  0  0  0  0
  6 24  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 23  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (528)
6948

>  <Formula> (528)
C21H25N3O5S

>  <MolWeight> (528)
431.5053

>  <Cat> (528)
S0178

>  <Name> (528)
GLX351322

>  <Synonyms> (528)
N/A

>  <Target> (528)
NADPH-oxidase

>  <Form> (528)
free base

>  <CAS> (528)
835598-94-2

>  <URL> (528)
http://www.selleckchem.com/products/glx351322.html

$$$$

csChFnd80/03292411102D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.8455    4.1976    0.0000 N   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
    6.0580    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6953    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    4.8976    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
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    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1157    0.2309    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 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
 11 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 11  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
M  END
>  <Mol_ID> (529)
6955

>  <Formula> (529)
C23H25ClN4O

>  <MolWeight> (529)
408.9238

>  <Cat> (529)
S0219

>  <Name> (529)
ML241 hydrochloride

>  <Synonyms> (529)
N/A

>  <Target> (529)
ATPase

>  <Form> (529)
free base

>  <CAS> (529)
2070015-13-1

>  <URL> (529)
http://www.selleckchem.com/products/ml-241-hcl.html

$$$$

csChFnd80/03292411102D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.1735    6.0943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9964    4.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3888    4.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9582    3.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1353    2.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7429    2.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1735    3.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    4.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0905    0.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  1 13  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
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  1 14  1  0  0  0  0
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  5 20  1  0  0  0  0
 23 24  1  0  0  0  0
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M  END
>  <Mol_ID> (530)
6984

>  <Formula> (530)
C21H24N2O2

>  <MolWeight> (530)
336.42746

>  <Cat> (530)
S0507

>  <Name> (530)
CBL0137

>  <Synonyms> (530)
Curaxin-137, CBL-C137, CBLC137

>  <Target> (530)
NF-¦ÊB,p53

>  <Form> (530)
free base

>  <CAS> (530)
1197996-80-7

>  <URL> (530)
http://www.selleckchem.com/products/cbl-0137.html

$$$$

csChFnd80/03292411102D

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  7  9  1  0  0  0  0
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M  END
>  <Mol_ID> (531)
6993

>  <Formula> (531)
C17H17N3O

>  <MolWeight> (531)
279.33638

>  <Cat> (531)
S0777

>  <Name> (531)
Isuzinaxib (APX-115 free base)

>  <Synonyms> (531)
Ewha-18278 free base

>  <Target> (531)
CCR,Interleukins,NADPH-oxidase,TNF-alpha

>  <Form> (531)
free base

>  <CAS> (531)
1270084-92-8

>  <URL> (531)
http://www.selleckchem.com/products/apx-115-free-base.html

$$$$

csChFnd80/03292411102D

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M  END
>  <Mol_ID> (532)
6996

>  <Formula> (532)
C15H13Cl2NO3

>  <MolWeight> (532)
326.17462

>  <Cat> (532)
S0790

>  <Name> (532)
CADD522

>  <Synonyms> (532)
N/A

>  <Target> (532)
RUNX

>  <Form> (532)
free base

>  <CAS> (532)
199735-88-1

>  <URL> (532)
http://www.selleckchem.com/products/cadd522.html

$$$$

csChFnd80/03292411102D

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>  <Mol_ID> (533)
6998

>  <Formula> (533)
C23H15F8N3OS

>  <MolWeight> (533)
533.4369256

>  <Cat> (533)
S0819

>  <Name> (533)
BL-918

>  <Synonyms> (533)
N/A

>  <Target> (533)
ULK

>  <Form> (533)
free base

>  <CAS> (533)
2101517-69-3

>  <URL> (533)
http://www.selleckchem.com/products/bl-918.html

$$$$

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M  END
>  <Mol_ID> (534)
7006

>  <Formula> (534)
C47H55ClF3N5O6S3

>  <MolWeight> (534)
974.6127096

>  <Cat> (534)
S1001

>  <Name> (534)
Navitoclax (ABT-263)

>  <Synonyms> (534)
N/A

>  <Target> (534)
Bcl-2

>  <Form> (534)
free base

>  <CAS> (534)
923564-51-6

>  <URL> (534)
http://www.selleckchem.com/products/ABT-263.html

$$$$

csChFnd80/03292411102D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (535)
7008

>  <Formula> (535)
C18H21N3OS

>  <MolWeight> (535)
327.44384

>  <Cat> (535)
S2176

>  <Name> (535)
Tenovin-3

>  <Synonyms> (535)
N/A

>  <Target> (535)
p53,Sirtuin

>  <Form> (535)
free base

>  <CAS> (535)
1011301-27-1

>  <URL> (535)
http://www.selleckchem.com/products/tenovin-3.html

$$$$

csChFnd80/03292411102D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (536)
7013

>  <Formula> (536)
C10H14O

>  <MolWeight> (536)
150.21756

>  <Cat> (536)
S3205

>  <Name> (536)
Perillaldehyde

>  <Synonyms> (536)
Perilladehyde, Perillal, PAE, PA

>  <Target> (536)
AhR,CCR,Nrf2,ROS

>  <Form> (536)
free base

>  <CAS> (536)
18031-40-8

>  <URL> (536)
http://www.selleckchem.com/products/perillaldehyde.html

$$$$

csChFnd80/03292411102D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (537)
7022

>  <Formula> (537)
C16H22O7

>  <MolWeight> (537)
326.34168

>  <Cat> (537)
S3222

>  <Name> (537)
Raspberry ketone glucoside

>  <Synonyms> (537)
RKG

>  <Target> (537)
ROS

>  <Form> (537)
free base

>  <CAS> (537)
38963-94-9

>  <URL> (537)
http://www.selleckchem.com/products/raspberry-ketone-glucoside.html

$$$$

csChFnd80/03292411102D

 32 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (538)
7024

>  <Formula> (538)
C26H34O6

>  <MolWeight> (538)
442.54456

>  <Cat> (538)
S3224

>  <Name> (538)
Cinobufagin

>  <Synonyms> (538)
Cinobufagine

>  <Target> (538)
Akt,Apoptosis related,ATM/ATR,Bcl-2,Caspase,CDK,Chk,PI3K

>  <Form> (538)
free base

>  <CAS> (538)
470-37-1

>  <URL> (538)
http://www.selleckchem.com/products/cinobufagin.html

$$$$

csChFnd80/03292411102D

 21 23  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
    2.4207    6.9903    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
    8.4744    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
 13 14  1  0  0  0  0
 10 15  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (539)
7026

>  <Formula> (539)
C17H14O4

>  <MolWeight> (539)
282.29066

>  <Cat> (539)
S3227

>  <Name> (539)
5,7-Dimethoxyflavone

>  <Synonyms> (539)
5,7-DMF

>  <Target> (539)
BCRP,P450 (e.g. CYP17)

>  <Form> (539)
free base

>  <CAS> (539)
21392-57-4

>  <URL> (539)
http://www.selleckchem.com/products/5-7-dimethoxyflavone.html

$$$$

csChFnd80/03292411102D

 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> (540)
7031

>  <Formula> (540)
C24H32O4

>  <MolWeight> (540)
384.50848

>  <Cat> (540)
S3238

>  <Name> (540)
Resibufogenin

>  <Synonyms> (540)
Bufogenin, Recibufogenin

>  <Target> (540)
Akt,Apoptosis related,Bcl-2,Caspase,CDK,GSK-3,Mixed Lineage Kinase,PI3K,RIP kinase,ROS,Wnt/beta-catenin

>  <Form> (540)
free base

>  <CAS> (540)
465-39-4

>  <URL> (540)
http://www.selleckchem.com/products/resibufogenin.html

$$$$

csChFnd80/03292411102D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.9495    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9495    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5868    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6180    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0075    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  2  1  0  0  0  0
  8 14  2  0  0  0  0
 12 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (541)
7036

>  <Formula> (541)
C14H14O4

>  <MolWeight> (541)
246.25856

>  <Cat> (541)
S3245

>  <Name> (541)
Nodakenetin

>  <Synonyms> (541)
NANI

>  <Target> (541)
AChR,Aldose Reductase,Apoptosis related,BACE,BChE,Bcl-2,Carbohydrate Metabolism,phosphatase

>  <Form> (541)
free base

>  <CAS> (541)
495-32-9

>  <URL> (541)
http://www.selleckchem.com/products/nodakenetin.html

$$$$

csChFnd80/03292411102D

 53 55  0  0  0  0  0  0  0  0999 V2000
    5.3577    6.2976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3577    4.8976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5701    4.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7825    4.8976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7825    6.2976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5701    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9908    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9908    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1494    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1494    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5701    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9908    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2032    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2032    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9908    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4156    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9763    8.7330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1916    9.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1916   10.8280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9763   11.5330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7611   10.8280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7611    9.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4040   10.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5486   11.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5486   12.9280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3362   10.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7639   12.2330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4097   11.5330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4097   12.9379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1916   13.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9763   12.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6222   10.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8346   11.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9347   13.1080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6222   13.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4097   14.3379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9347   14.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4198   15.3278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9246   15.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3347   13.1080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1973   12.2330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1494    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2370    3.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246    5.6000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3577    2.1024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1452    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3476    1.1125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3677    1.1125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6299    1.0865    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5392    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  6  0  0  0
  4  8  1  6  0  0  0
  2  9  1  6  0  0  0
  1 10  1  1  0  0  0
  3 11  1  1  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
 14 16  1  0  0  0  0
 12 17  2  0  0  0  0
 18  7  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 20 24  1  1  0  0  0
 22 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 21 28  1  6  0  0  0
 20 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 21  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  0  0  0  0
 30 36  1  1  0  0  0
 35 36  1  1  0  0  0
 30 37  1  0  0  0  0
 35 38  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  1  0  0  0
 38 40  2  0  0  0  0
 35 41  1  1  0  0  0
 29 42  1  6  0  0  0
 10 43  1  0  0  0  0
  9 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  2  0  0  0  0
 44 47  1  0  0  0  0
 11 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  2  0  0  0  0
 48 51  1  0  0  0  0
M  END
>  <Mol_ID> (542)
7052

>  <Formula> (542)
C30H44K2O16S2

>  <MolWeight> (542)
802.98736

>  <Cat> (542)
S3264

>  <Name> (542)
Atractyloside potassium salt

>  <Synonyms> (542)
ATR potassium salt

>  <Target> (542)
Chloride Channel,Mitochondrial Metabolism

>  <Form> (542)
potassium

>  <CAS> (542)
102130-43-8

>  <URL> (542)
http://www.selleckchem.com/products/atractyloside-potassium-salt.html

$$$$

csChFnd80/03292411102D

 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> (543)
7054

>  <Formula> (543)
C27H30O15

>  <MolWeight> (543)
594.5181

>  <Cat> (543)
S3267

>  <Name> (543)
Kaempferol-3-O-rutinoside

>  <Synonyms> (543)
Nicotiflorin, Nikotoflorin, Kaempferol 3-O-¦Â-rutinoside

>  <Target> (543)
Apoptosis related,Bcl-2,Caspase,JAK,STAT

>  <Form> (543)
free base

>  <CAS> (543)
17650-84-9

>  <URL> (543)
http://www.selleckchem.com/products/kaempferol-3-o-rutinoside.html

$$$$

csChFnd80/03292411102D

 38 45  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 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
    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0000    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
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  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
  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 10  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  6  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 19  2  0  0  0  0
 16 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 15 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 21 29  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 13 32  1  0  0  0  0
 11 33  1  0  0  0  0
  3 34  1  0  0  0  0
  1 35  1  0  0  0  0
 23 36  1  0  0  0  0
  7 37  2  0  0  0  0
 25 38  2  0  0  0  0
M  END
>  <Mol_ID> (544)
7059

>  <Formula> (544)
C30H16O8

>  <MolWeight> (544)
504.44324

>  <Cat> (544)
S3273

>  <Name> (544)
Hypericin

>  <Synonyms> (544)
Hyp, HY

>  <Target> (544)
Hydroxylase,MAO,P450 (e.g. CYP17),PKC,Reverse Transcriptase,Telomerase

>  <Form> (544)
free base

>  <CAS> (544)
548-04-9

>  <URL> (544)
http://www.selleckchem.com/products/hypericin.html

$$$$

csChFnd80/03292411102D

 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> (545)
7061

>  <Formula> (545)
C12H16O4

>  <MolWeight> (545)
224.25304

>  <Cat> (545)
S3275

>  <Name> (545)
Senkyunolide I

>  <Synonyms> (545)
SEI, SENI

>  <Target> (545)
Apoptosis related,Bcl-2,Caspase,ERK,Nrf2

>  <Form> (545)
free base

>  <CAS> (545)
94596-28-8

>  <URL> (545)
http://www.selleckchem.com/products/senkyunolide-i.html

$$$$

csChFnd80/03292411102D

 14 15  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
    2.1338    5.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720    4.4368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  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  1  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <Mol_ID> (546)
7073

>  <Formula> (546)
C11H12O3

>  <MolWeight> (546)
192.21118

>  <Cat> (546)
S3291

>  <Name> (546)
Myristicin

>  <Synonyms> (546)
Myristicine

>  <Target> (546)
MAO,P450 (e.g. CYP17)

>  <Form> (546)
free base

>  <CAS> (546)
607-91-0

>  <URL> (546)
http://www.selleckchem.com/products/myristicin.html

$$$$

csChFnd80/03292411102D

 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
    8.7608    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6607    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3821    0.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3821    3.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2820    5.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034    4.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245    5.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1458    5.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (547)
7083

>  <Formula> (547)
C25H24O12

>  <MolWeight> (547)
516.45086

>  <Cat> (547)
S3301

>  <Name> (547)
Cynarin

>  <Synonyms> (547)
Cynarine

>  <Target> (547)
CD markers,Glutathione,Nrf2,ROS

>  <Form> (547)
free base

>  <CAS> (547)
30964-13-7

>  <URL> (547)
http://www.selleckchem.com/products/cynarin.html

$$$$

csChFnd80/03292411102D

 37 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   12.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   13.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   12.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   12.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   13.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   12.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   14.6733    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   13.2757    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   14.6733    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   13.2757    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4264    0.7559    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 16 18  2  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
 22 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 22  1  0  0  0  0
 25 33  1  0  0  0  0
 24 34  1  0  0  0  0
 30 35  1  0  0  0  0
 29 36  1  0  0  0  0
M  END
>  <Mol_ID> (548)
7108

>  <Formula> (548)
C28H23Cl5N2O2

>  <MolWeight> (548)
596.75942

>  <Cat> (548)
S6851

>  <Name> (548)
RA-190

>  <Synonyms> (548)
N/A

>  <Target> (548)
Autophagy,p53,Proteasome

>  <Form> (548)
free base

>  <CAS> (548)
1617495-03-0

>  <URL> (548)
http://www.selleckchem.com/products/ra-190.html

$$$$

csChFnd80/03292411102D

 38 41  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
    8.4870    6.3000    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
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 O   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
    3.6373    6.3000    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
    3.6373    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
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    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
    4.8497    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
    4.8497    7.0000    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
    2.4249    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
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    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
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    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
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 37  2  0  0  0  0
  8 38  2  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 21  2  0  0  0  0
 10 18  1  0  0  0  0
 10 22  2  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 21  1  0  0  0  0
 13 25  1  0  0  0  0
 14 22  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  2  0  0  0  0
 16 20  1  0  0  0  0
 16 28  2  0  0  0  0
 17 23  2  0  0  0  0
 17 31  1  0  0  0  0
 18 24  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 25 29  2  0  0  0  0
 25 37  1  0  0  0  0
 26 30  2  0  0  0  0
 26 38  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (549)
7109

>  <Formula> (549)
C30H30O8

>  <MolWeight> (549)
518.5544

>  <Cat> (549)
S6852

>  <Name> (549)
Gossypol

>  <Synonyms> (549)
BL 193

>  <Target> (549)
Apoptosis related,Bcl-2,Dehydrogenase

>  <Form> (549)
free base

>  <CAS> (549)
303-45-7

>  <URL> (549)
http://www.selleckchem.com/products/gossypol.html

$$$$

csChFnd80/03292411102D

  7  5  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0524    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.4620    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8869    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (550)
7115

>  <Formula> (550)
C2H2NNaO3

>  <MolWeight> (550)
111.03195

>  <Cat> (550)
S6871

>  <Name> (550)
Sodium oxamate

>  <Synonyms> (550)
SO, oxamate sodium, Aminooxoacetic acid sodium salt, Oxamic acid sodium salt

>  <Target> (550)
Apoptosis related,CDK,LDH,ROS

>  <Form> (550)
Sodium

>  <CAS> (550)
565-73-1

>  <URL> (550)
http://www.selleckchem.com/products/sodium-oxamate.html

$$$$

csChFnd80/03292411102D

 27 31  0  0  0  0  0  0  0  0999 V2000
   12.5734    4.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2734    5.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6403    5.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7976    3.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5150    3.3629    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1859    4.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6165    2.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3630    5.3894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    2.3802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745    3.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745    4.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516    5.1910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    4.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2283    5.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2292    2.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4583    3.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2065    2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1885    4.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7477    6.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1389    6.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9706    5.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4115    3.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0204    3.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6391    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0718    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
  1  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 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
  9 18  2  0  0  0  0
 13 18  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
 19 25  2  0  0  0  0
 20 25  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 26 27  3  0  0  0  0
 19 26  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
>  <Mol_ID> (551)
7120

>  <Formula> (551)
C20H11N5OS

>  <MolWeight> (551)
369.39924

>  <Cat> (551)
S6882

>  <Name> (551)
HI-TOPK-032

>  <Synonyms> (551)
N/A

>  <Target> (551)
Apoptosis related,Caspase,ERK,p53,PARP,TOPK

>  <Form> (551)
free base

>  <CAS> (551)
487020-03-1

>  <URL> (551)
http://www.selleckchem.com/products/hi-topk-032.html

$$$$

csChFnd80/03292411102D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    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  5  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (552)
7121

>  <Formula> (552)
C6H6N4

>  <MolWeight> (552)
134.13864

>  <Cat> (552)
S6886

>  <Name> (552)
1-Aminobenzotriazole

>  <Synonyms> (552)
ABT, 3-Aminobenzotriazole, 1-Benzotriazolylamine, NSC 114498, NSC 656987

>  <Target> (552)
Histone Acetyltransferase,P450 (e.g. CYP17),Transferase

>  <Form> (552)
free base

>  <CAS> (552)
1614-12-6

>  <URL> (552)
http://www.selleckchem.com/products/1-aminobenzotriazole.html

$$$$

csChFnd80/03292411102D

 46 51  0  0  0  0  0  0  0  0999 V2000
   12.1244    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8244    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4244    5.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 N   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
    9.6995    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 N   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
   15.9492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2492    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    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
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    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
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    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
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    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   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    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
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  0  0  0  0
  2 43  1  0  0  0  0
  3 44  1  0  0  0  0
  6 33  1  0  0  0  0
  6 39  1  0  0  0  0
  7 35  1  0  0  0  0
  7 40  1  0  0  0  0
  8 37  1  0  0  0  0
  9 37  2  0  0  0  0
 10 38  1  0  0  0  0
 10 46  1  0  0  0  0
 11 16  1  0  0  0  0
 12 20  1  0  0  0  0
 12 26  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  2  0  0  0  0
 14 35  2  0  0  0  0
 14 38  1  0  0  0  0
 15 36  1  0  0  0  0
 15 38  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  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
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 28  2  0  0  0  0
 25 27  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  2  0  0  0  0
 32 34  1  0  0  0  0
 32 37  1  0  0  0  0
 33 34  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
 41 44  1  0  0  0  0
 42 43  2  0  0  0  0
 43 45  1  0  0  0  0
 44 45  2  0  0  0  0
M  END
>  <Mol_ID> (553)
7141

>  <Formula> (553)
C31H25F2N5O7S

>  <MolWeight> (553)
649.6213064

>  <Cat> (553)
S8590

>  <Name> (553)
GSK 2837808A

>  <Synonyms> (553)
N/A

>  <Target> (553)
Dehydrogenase,LDH

>  <Form> (553)
free base

>  <CAS> (553)
1445879-21-9

>  <URL> (553)
http://www.selleckchem.com/products/gsk-2837808A.html

$$$$

csChFnd80/03292411102D

 12 11  0  0  0  0  0  0  0  0999 V2000
    4.8517    1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    1.3966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4226    1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    3.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    2.0968    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.7064    1.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    3.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8005    0.0000 N   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
  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  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (554)
7142

>  <Formula> (554)
C6H9N3O3

>  <MolWeight> (554)
171.15396

>  <Cat> (554)
S8620

>  <Name> (554)
6-Diazo-5-oxo-L-norleucine

>  <Synonyms> (554)
Diazooxonorleucine, 6-Diazo-5-oxo-L-nor-Leucine, L-6-Diazo-5-oxonorleucine, DON

>  <Target> (554)
Glutaminase

>  <Form> (554)
free base

>  <CAS> (554)
157-03-9

>  <URL> (554)
http://www.selleckchem.com/products/6-diazo-5-oxo-l-norleucine.html

$$$$

csChFnd80/03292411102D

 32 36  0  0  0  0  0  0  0  0999 V2000
    6.0575    4.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    2.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2700    2.0541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4824    2.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4824    4.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2700    4.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7261    4.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032    3.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7261    2.3214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2934    5.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302    6.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7976    8.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    8.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914    7.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240    6.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282    9.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588    9.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.1101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2700    6.2541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2934    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2834    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4824    6.9541    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6948    7.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9738    7.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9106    8.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2106    9.3375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8412    9.0464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7824    8.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1824    5.7416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7800   10.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
  6 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 24  2  0  0  0  0
 18 29  1  0  0  0  0
 23 30  2  0  0  0  0
 23 31  2  0  0  0  0
 27 32  1  0  0  0  0
M  END
>  <Mol_ID> (555)
7157

>  <Formula> (555)
C23H26N6O2S

>  <MolWeight> (555)
450.55654

>  <Cat> (555)
S8974

>  <Name> (555)
GSK2795039

>  <Synonyms> (555)
N/A

>  <Target> (555)
Apoptosis related,NADPH-oxidase,ROS

>  <Form> (555)
free base

>  <CAS> (555)
1415925-18-6

>  <URL> (555)
http://www.selleckchem.com/products/gsk2795039.html

$$$$

csChFnd80/03292411102D

 47 49  0  0  0  0  0  0  0  0999 V2000
   12.7973    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1867    4.9486    0.0000 P   0  3  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.1485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    0.7485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4022    1.3951    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.7973    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7973    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9743    4.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    4.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    4.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3991    5.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8867    3.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4867    6.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    4.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    4.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    4.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    4.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6318    4.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1867    2.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1868    7.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3991    7.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2868    3.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0867    6.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    4.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8456    5.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8867    1.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4867    8.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6111    7.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9868    2.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3867    7.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    4.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8456    7.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4251    2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    2.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1924    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
  1 47  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 40  2  0  0  0  0
  4 42  1  0  0  0  0
  4 45  1  0  0  0  0
  5 44  1  0  0  0  0
  5 46  1  0  0  0  0
  6 41  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
 13 20  2  0  0  0  0
 13 23  1  0  0  0  0
 14 21  2  0  0  0  0
 14 24  1  0  0  0  0
 15 22  2  0  0  0  0
 15 25  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 26  1  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
 22 30  1  0  0  0  0
 23 31  2  0  0  0  0
 24 32  2  0  0  0  0
 25 33  2  0  0  0  0
 26 27  1  0  0  0  0
 27 34  1  0  0  0  0
 28 35  2  0  0  0  0
 29 36  2  0  0  0  0
 30 37  2  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 43  1  0  0  0  0
 40 42  1  0  0  0  0
 41 44  1  0  0  0  0
 42 44  2  0  0  0  0
M  END
>  <Mol_ID> (556)
7161

>  <Formula> (556)
C38H47O7PS

>  <MolWeight> (556)
678.814341

>  <Cat> (556)
S8978

>  <Name> (556)
Mitoquinone (MitoQ10) mesylate

>  <Synonyms> (556)
MitoQ, Mitoubiquinone

>  <Target> (556)
ROS

>  <Form> (556)
mesylate

>  <CAS> (556)
845959-50-4

>  <URL> (556)
http://www.selleckchem.com/products/mitoquinone-mesylate.html

$$$$

csChFnd80/03292411102D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6333    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2626    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3320    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3952    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4834    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.0857    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  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
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
>  <Mol_ID> (557)
7167

>  <Formula> (557)
C13H16F3N5O

>  <MolWeight> (557)
315.2942496

>  <Cat> (557)
S9604

>  <Name> (557)
IM156

>  <Synonyms> (557)
HL156A

>  <Target> (557)
AMPK,Apoptosis related,OXPHOS

>  <Form> (557)
free base

>  <CAS> (557)
1422365-93-2

>  <URL> (557)
http://www.selleckchem.com/products/im156.html

$$$$

csChFnd80/03292411102D

 21 20  0  0  0  0  0  0  0  0999 V2000
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   13.3368    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (558)
7170

>  <Formula> (558)
C18H32O3

>  <MolWeight> (558)
296.44488

>  <Cat> (558)
S9611

>  <Name> (558)
ABTL-0812

>  <Synonyms> (558)
¦Á-Hydroxylinoleic acid

>  <Target> (558)
Akt,Autophagy,mTOR,ROS

>  <Form> (558)
free base

>  <CAS> (558)
57818-44-7

>  <URL> (558)
http://www.selleckchem.com/products/abtl-0812.html

$$$$

csChFnd80/03292411102D

152158  0  0  0  0  0  0  0  0999 V2000
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   14.5492   16.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.8986   28.5849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   18.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   18.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5530   17.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7618    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9742    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2747   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (559)
7181

>  <Formula> (559)
C97H144FN33O19S2

>  <MolWeight> (559)
2159.5193632

>  <Cat> (559)
S9665

>  <Name> (559)
Motixafortide (BL-8040)

>  <Synonyms> (559)
BKT140, TF 14016, 4-fluorobenzoyl, 4F-benzoyl-TN14003, T140

>  <Target> (559)
Apoptosis related,Bcl-2,CDK,CXCR,ERK,MicroRNA

>  <Form> (559)
free base

>  <CAS> (559)
664334-36-5

>  <URL> (559)
http://www.selleckchem.com/products/motixafortide-bl-8040-.html

$$$$

csChFnd80/03292411102D

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M  END
>  <Mol_ID> (560)
7182

>  <Formula> (560)
C24H16Cl2O7

>  <MolWeight> (560)
487.28564

>  <Cat> (560)
S9687

>  <Name> (560)
H2DCFDA

>  <Synonyms> (560)
DCFH-DA, 2',7'-Dichlorodihydrofluorescein diacetate

>  <Target> (560)
ROS

>  <Form> (560)
free base

>  <CAS> (560)
4091-99-0

>  <URL> (560)
http://www.selleckchem.com/products/h2dcfda.html

$$$$

csChFnd80/03292411102D

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   10.9147    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7657    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1274    5.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 23  1  1  0  0  0
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  3 25  1  0  0  0  0
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 27 28  1  0  0  0  0
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 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
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 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
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 37 42  1  1  0  0  0
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 29 45  1  1  0  0  0
 29 46  1  6  0  0  0
M  END
>  <Mol_ID> (561)
7226

>  <Formula> (561)
C35H56O8

>  <MolWeight> (561)
604.81434

>  <Cat> (561)
S9161

>  <Name> (561)
Ziyuglycoside II

>  <Synonyms> (561)
N/A

>  <Target> (561)
Immunology & Inflammation related

>  <Form> (561)
Free Base

>  <CAS> (561)
35286-59-0

>  <URL> (561)
https://www.selleckchem.com/products/ziyuglycoside-ii.html

$$$$

csChFnd80/03292411102D

 29 32  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  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
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 14 15  1  6  0  0  0
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 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
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M  END
>  <Mol_ID> (562)
7229

>  <Formula> (562)
C21H24O6

>  <MolWeight> (562)
372.41166

>  <Cat> (562)
S9187

>  <Name> (562)
Phillygenin

>  <Synonyms> (562)
Sylvatesmin

>  <Target> (562)
LDL

>  <Form> (562)
Free Base

>  <CAS> (562)
487-39-8

>  <URL> (562)
https://www.selleckchem.com/products/phillygenin.html

$$$$

csChFnd80/03292411102D

 58 63  0  0  0  0  0  0  0  0999 V2000
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 39 45  1  6  0  0  0
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 50 54  1  1  0  0  0
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 54 58  1  0  0  0  0
M  END
>  <Mol_ID> (563)
7233

>  <Formula> (563)
C42H70O12

>  <MolWeight> (563)
766.998

>  <Cat> (563)
S9210

>  <Name> (563)
Ginsenoside Rk1

>  <Synonyms> (563)
N/A

>  <Target> (563)
Others

>  <Form> (563)
Free Base

>  <CAS> (563)
494753-69-4

>  <URL> (563)
https://www.selleckchem.com/products/ginsenoside-rk1.html

$$$$

csChFnd80/03292411102D

 69 76  0  0  0  0  0  0  0  0999 V2000
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 17 58  1  6  0  0  0
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  5 60  1  6  0  0  0
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 26 27  1  0  0  0  0
  1 62  1  0  0  0  0
 27 28  1  0  0  0  0
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M  END
>  <Mol_ID> (564)
7240

>  <Formula> (564)
C47H76O16

>  <MolWeight> (564)
897.09674

>  <Cat> (564)
S9262

>  <Name> (564)
Raddeanin A

>  <Synonyms> (564)
Raddeanin R3, NSC382873

>  <Target> (564)
HDAC

>  <Form> (564)
Free Base

>  <CAS> (564)
89412-79-3

>  <URL> (564)
https://www.selleckchem.com/products/raddeanin-a.html

$$$$

csChFnd80/03292411102D

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M  END
>  <Mol_ID> (565)
7268

>  <Formula> (565)
C22H23NO

>  <MolWeight> (565)
317.42412

>  <Cat> (565)
S0056

>  <Name> (565)
(E/Z)-BCI

>  <Synonyms> (565)
BCI, NSC 150117

>  <Target> (565)
Apoptosis related,phosphatase,ROS

>  <Form> (565)
Free Base

>  <CAS> (565)
15982-84-0

>  <URL> (565)
https://www.selleckchem.com/products/dual-specificity-protein-phosphatase-1-6-Inhibitor-bcl.html

$$$$

csChFnd80/03292411102D

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M  END
>  <Mol_ID> (566)
7274

>  <Formula> (566)
C21H29N5O6S

>  <MolWeight> (566)
479.54986

>  <Cat> (566)
S0110

>  <Name> (566)
APD597

>  <Synonyms> (566)
JNJ-38431055

>  <Target> (566)
GPR,P450 (e.g. CYP17)

>  <Form> (566)
Free Base

>  <CAS> (566)
897732-93-3

>  <URL> (566)
https://www.selleckchem.com/products/apd597.html

$$$$

csChFnd80/03292411102D

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    7.4623    4.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374    8.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6087    3.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    9.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2499    9.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6781    4.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9781    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249   11.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2499   11.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0704    4.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374   11.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125   11.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8934    3.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 25  1  0  0  0  0
  2 24  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  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  9  1  0  0  0  0
  8 10  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 26  2  0  0  0  0
 25 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 30  2  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (567)
7289

>  <Formula> (567)
C27H35N3O2

>  <MolWeight> (567)
433.5857

>  <Cat> (567)
S0166

>  <Name> (567)
BRITE338733

>  <Synonyms> (567)
N/A

>  <Target> (567)
ATPase

>  <Form> (567)
Free Base

>  <CAS> (567)
503105-88-2

>  <URL> (567)
https://www.selleckchem.com/products/brite338733.html

$$$$

csChFnd80/03292411102D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.2773    6.6888    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    9.1000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    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
    2.4249   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  2  0  0  0  0
  3 17  1  0  0  0  0
  4  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
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 12  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (568)
7298

>  <Formula> (568)
C16H19IN2

>  <MolWeight> (568)
366.23993

>  <Cat> (568)
S0274

>  <Name> (568)
2-DI-1-ASP

>  <Synonyms> (568)
DASPI, 2M2PM, D 308

>  <Target> (568)
Dyes

>  <Form> (568)
Free Base

>  <CAS> (568)
2156-29-8

>  <URL> (568)
https://www.selleckchem.com/products/2-di-1-asp.html

$$$$

csChFnd80/03292411102D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.5061    3.9566    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0445    3.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0453    5.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450    3.8997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    9.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5338    5.9753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    5.9926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5237    4.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8890    3.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9017    5.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5229    2.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2929    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7833    4.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4030    6.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9210    2.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7609    1.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1660    4.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7857    6.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6673    5.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    5.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450    5.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5571    1.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3969    0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7950    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    7.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    5.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    8.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030    5.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    7.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4 22  2  0  0  0  0
  5 28  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 13  1  0  0  0  0
  8 22  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 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  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
M  END
>  <Mol_ID> (569)
7299

>  <Formula> (569)
C22H16N2O5S

>  <MolWeight> (569)
420.43784

>  <Cat> (569)
S0283

>  <Name> (569)
COH-29

>  <Synonyms> (569)
RNR Inhibitor COH29

>  <Target> (569)
RNR

>  <Form> (569)
Free Base

>  <CAS> (569)
1190932-38-7

>  <URL> (569)
https://www.selleckchem.com/products/coh-29.html

$$$$

csChFnd80/03292411102D

 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> (570)
7308

>  <Formula> (570)
C16H11N3O3

>  <MolWeight> (570)
293.27684

>  <Cat> (570)
S0354

>  <Name> (570)
Alsterpaullone

>  <Synonyms> (570)
Alp, 9-Nitropaullone, NSC 705701

>  <Target> (570)
Apoptosis related,Caspase,CDK,GSK-3

>  <Form> (570)
Free Base

>  <CAS> (570)
237430-03-4

>  <URL> (570)
https://www.selleckchem.com/products/alsterpaullone.html

$$$$

csChFnd80/03292411102D

 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> (571)
7314

>  <Formula> (571)
C16H10F2N6O

>  <MolWeight> (571)
340.2870064

>  <Cat> (571)
S0411

>  <Name> (571)
BAM 15

>  <Synonyms> (571)
N/A

>  <Target> (571)
AMPK,Apoptosis related,Mitochondrial Metabolism

>  <Form> (571)
Free Base

>  <CAS> (571)
210302-17-3

>  <URL> (571)
https://www.selleckchem.com/products/bam-15.html

$$$$

csChFnd80/03292411102D

 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> (572)
7318

>  <Formula> (572)
C15H12Cl2N4O

>  <MolWeight> (572)
335.18798

>  <Cat> (572)
S0454

>  <Name> (572)
Adjudin

>  <Synonyms> (572)
AF-2364

>  <Target> (572)
Chloride Channel,ERK,NF-¦ÊB

>  <Form> (572)
Free Base

>  <CAS> (572)
252025-52-8

>  <URL> (572)
https://www.selleckchem.com/products/adjudin.html

$$$$

csChFnd80/03292411102D

 20 21  0  0  0  0  0  0  0  0999 V2000
   12.1231    2.0929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1288    4.8934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    4.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2718    0.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612    2.8029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507    2.1040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4823    2.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6980    2.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    4.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    2.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9126    2.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7033    4.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2718    2.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6 18  2  3  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 15 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  CFW   6 B_NG_STER 3
M  END
>  <Mol_ID> (573)
7342

>  <Formula> (573)
C14H12N2O4

>  <MolWeight> (573)
272.25608

>  <Cat> (573)
S0856

>  <Name> (573)
KM91104

>  <Synonyms> (573)
N/A

>  <Target> (573)
ATPase

>  <Form> (573)
Free Base

>  <CAS> (573)
304481-60-5

>  <URL> (573)
https://www.selleckchem.com/products/km91104.html

$$$$

csChFnd80/03292411102D

 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
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    1.2433    6.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (574)
7346

>  <Formula> (574)
C18H13F2NO3

>  <MolWeight> (574)
329.2975264

>  <Cat> (574)
S0881

>  <Name> (574)
Mitochonic acid 5

>  <Synonyms> (574)
MA-5

>  <Target> (574)
ERK,Mitophagy,YAP

>  <Form> (574)
Free Base

>  <CAS> (574)
1354707-41-7

>  <URL> (574)
https://www.selleckchem.com/products/mitochonic-acid-5.html

$$$$

csChFnd80/03292411102D

 23 25  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    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
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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 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
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  2  0  0  0  0
  5 20  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (575)
7349

>  <Formula> (575)
C18H16O5

>  <MolWeight> (575)
312.31664

>  <Cat> (575)
S0913

>  <Name> (575)
4',5,7-Trimethoxyflavone

>  <Synonyms> (575)
5,?7,?4'-?Trimethoxyflavone, TMF

>  <Target> (575)
Apoptosis related,Caspase,PARP

>  <Form> (575)
Free Base

>  <CAS> (575)
5631-70-9

>  <URL> (575)
https://www.selleckchem.com/products/4-5-7-trimethoxyflavone.html

$$$$

csChFnd80/03292411102D

 23 26  0  0  0  0  0  0  0  0999 V2000
    8.8897    2.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    3.4716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9667    2.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    1.2184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845    4.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    5.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6667    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2211    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 17  1  0  0  0  0
  1 23  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  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Mol_ID> (576)
7350

>  <Formula> (576)
C19H17N3O

>  <MolWeight> (576)
303.35778

>  <Cat> (576)
S0977

>  <Name> (576)
AC1903

>  <Synonyms> (576)
N/A

>  <Target> (576)
TRP Channel

>  <Form> (576)
Free Base

>  <CAS> (576)
831234-13-0

>  <URL> (576)
https://www.selleckchem.com/products/ac1903.html

$$$$

csChFnd80/03292411102D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8991    4.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7286    2.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 12  1  0  0  0  0
  8 18  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
M  END
>  <Mol_ID> (577)
7352

>  <Formula> (577)
C10H16N2O2S4

>  <MolWeight> (577)
324.50624

>  <Cat> (577)
S0983

>  <Name> (577)
JX06

>  <Synonyms> (577)
N/A

>  <Target> (577)
PDK

>  <Form> (577)
Free Base

>  <CAS> (577)
729-46-4

>  <URL> (577)
https://www.selleckchem.com/products/jx06.html

$$$$

csChFnd80/03292411102D

 12  9  0  0  0  0  0  0  0  0999 V2000
   10.7932    1.4389    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4389    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.0781    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5031    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.2907    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4408    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8657    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0781    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6533    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2907    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4408    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  3  1  1  0  0  0
  4 11  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (578)
7362

>  <Formula> (578)
C5H6Na2O5

>  <MolWeight> (578)
192.07768

>  <Cat> (578)
S1325

>  <Name> (578)
L-2-Hydroxyglutaric acid disodium

>  <Synonyms> (578)
(S)-2-Hydroxyglutaric acid disodium, L-2-Hydroxyglutarate disodium, LGA, L-2HG

>  <Target> (578)
Histone Demethylase

>  <Form> (578)
Disodium

>  <CAS> (578)
63512-50-5

>  <URL> (578)
https://www.selleckchem.com/products/l-2-hydroxyglutaric-acid-disodium.html

$$$$

csChFnd80/03292411102D

 45 48  0  0  0  0  0  0  0  0999 V2000
   18.4813    5.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6937    6.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9062    5.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4813    3.9822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2688    6.0822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0564    5.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8440    6.0822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8440    7.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6315    8.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6315    9.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4205   10.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2195    9.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2195    8.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4271    7.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0049   10.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7935    9.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5806   10.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8801    7.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1799    9.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1014   10.1320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3684    9.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2481    8.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867    9.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713    8.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781    8.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154   10.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085   10.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2968    7.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6315    5.3822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6315    3.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4191    3.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2067    3.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9942    3.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9942    1.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7779    1.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5495    1.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5495    3.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7761    4.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3490    1.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6394    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1365    0.4958    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0394    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2067    5.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8440    3.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  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
  9 14  2  0  0  0  0
 16 17  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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 19 23  1  0  0  0  0
 22 29  1  0  0  0  0
 17 21  1  0  0  0  0
 12 15  1  0  0  0  0
  8  9  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  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  2  0  0  0  0
 38 39  1  0  0  0  0
 34 39  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 37 40  1  0  0  0  0
 33 34  1  0  0  0  0
 33 44  2  0  0  0  0
 31 45  1  0  0  0  0
 30 31  1  0  0  0  0
  7 30  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (579)
7364

>  <Formula> (579)
C35H36F3N3O4

>  <MolWeight> (579)
619.6732496

>  <Cat> (579)
S2798

>  <Name> (579)
GW6471

>  <Synonyms> (579)
N/A

>  <Target> (579)
PPAR

>  <Form> (579)
Free Base

>  <CAS> (579)
880635-03-0 (436159-64-7 deprecated)

>  <URL> (579)
https://www.selleckchem.com/products/gw6471.html

$$$$

csChFnd80/03292411102D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (580)
7373

>  <Formula> (580)
C6H10O3

>  <MolWeight> (580)
130.1418

>  <Cat> (580)
S2987

>  <Name> (580)
4-Methyl-2-oxovaleric acid

>  <Synonyms> (580)
Ketoleucine, 4-MOV, KIC, 4-Methyl-2-oxopentanoic acid, alpha-Ketoisocaproic acid, alpha-ketoisocaproate, 2-Oxoisohexanoate

>  <Target> (580)
Dehydrogenase,OXPHOS

>  <Form> (580)
Free Base

>  <CAS> (580)
816-66-0

>  <URL> (580)
https://www.selleckchem.com/products/4-methyl-2-oxovaleric-acid.html

$$$$

csChFnd80/03292411102D

 13 11  0  0  0  0  0  0  0  0999 V2000
    2.6587    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493    2.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4781    0.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8764    2.6909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    5.3873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5764    4.8453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4122    3.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    4.0180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7438    3.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1764    4.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0090    3.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  9  6  1  1  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <Mol_ID> (581)
7402

>  <Formula> (581)
C6H12ClN3O3

>  <MolWeight> (581)
209.63078

>  <Cat> (581)
S3096

>  <Name> (581)
L-Histidine monohydrochloride monohydrate

>  <Synonyms> (581)
L-Histidine hydrochloride hydrate, H-His-OH.HCl.H2O

>  <Target> (581)
Others

>  <Form> (581)
Monohydrate

>  <CAS> (581)
5934-29-2

>  <URL> (581)
https://www.selleckchem.com/products/l-histidine-monohydrochloride-monohydrate.html

$$$$

csChFnd80/03292411102D

  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> (582)
7423

>  <Formula> (582)
C3H4O3

>  <MolWeight> (582)
88.06206

>  <Cat> (582)
S3143

>  <Name> (582)
Pyruvic acid

>  <Synonyms> (582)
Acetylformic acid

>  <Target> (582)
ATPase,Casein Kinase,LDH

>  <Form> (582)
Free Base

>  <CAS> (582)
127-17-3

>  <URL> (582)
https://www.selleckchem.com/products/pyruvic-acid.html

$$$$

csChFnd80/03292411102D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 F   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
    3.6331    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5927    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
    7.2704    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    9.7878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (583)
7499

>  <Formula> (583)
C21H19F2NO3

>  <MolWeight> (583)
371.3772664

>  <Cat> (583)
S6920

>  <Name> (583)
SEA0400

>  <Synonyms> (583)
N/A

>  <Target> (583)
Calcium Channel,ERK,NCX,p38 MAPK,ROS,Sodium Channel

>  <Form> (583)
Free Base

>  <CAS> (583)
223104-29-8

>  <URL> (583)
https://www.selleckchem.com/products/sea0400.html

$$$$

csChFnd80/03292411102D

 28 29  0  0  0  0  0  0  0  0999 V2000
    8.0573    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4768    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2 28  1  0  0  0  0
  3 27  2  0  0  0  0
  4 28  2  0  0  0  0
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  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
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  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 21  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
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 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (584)
7511

>  <Formula> (584)
C23H39NO4

>  <MolWeight> (584)
393.56006

>  <Cat> (584)
S6959

>  <Name> (584)
Perhexiline maleate

>  <Synonyms> (584)
N/A

>  <Target> (584)
CPT

>  <Form> (584)
Maleate

>  <CAS> (584)
6724-53-4

>  <URL> (584)
https://www.selleckchem.com/products/perhexiline-maleate.html

$$$$

csChFnd80/03292411102D

 32 35  0  0  0  0  0  0  0  0999 V2000
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    8.4873    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3372    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2748    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  9 10  2  0  0  0  0
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  6 11  2  0  0  0  0
  5  6  1  0  0  0  0
  4  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 12 13  1  0  0  0  0
  4 12  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 19 20  1  0  0  0  0
  3 19  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  2  0  0  0  0
 26 27  1  0  0  0  0
  3 26  1  0  0  0  0
M  END
>  <Mol_ID> (585)
7512

>  <Formula> (585)
C26H28N6

>  <MolWeight> (585)
424.54072

>  <Cat> (585)
S6962

>  <Name> (585)
TPEN

>  <Synonyms> (585)
TPEDA

>  <Target> (585)
Apoptosis related,NOS

>  <Form> (585)
Free Base

>  <CAS> (585)
16858-02-9

>  <URL> (585)
https://www.selleckchem.com/products/tpen.html

$$$$

csChFnd80/03292411102D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.0669    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9166    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1956    0.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1324    1.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4324    2.5563    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0630    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5224    1.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9147    1.0514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  7 12  2  0  0  0  0
  4 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
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 18 14  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  3  0  0  0  0
M  END
>  <Mol_ID> (586)
7523

>  <Formula> (586)
C14H12N4OS

>  <MolWeight> (586)
284.33628

>  <Cat> (586)
S9617

>  <Name> (586)
G6PDi-1

>  <Synonyms> (586)
N/A

>  <Target> (586)
Dehydrogenase,NADPH-oxidase

>  <Form> (586)
Free Base

>  <CAS> (586)
2457232-14-1

>  <URL> (586)
https://www.selleckchem.com/products/g6pdi-1.html

$$$$

csChFnd80/03292411102D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.5157    0.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6032    1.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9656    0.5710    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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  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
  7  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13  9  2  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 14 21  1  0  0  0  0
 21 22  3  0  0  0  0
M  END
>  <Mol_ID> (587)
7526

>  <Formula> (587)
C14H12N2O4S2

>  <MolWeight> (587)
336.38608

>  <Cat> (587)
S9645

>  <Name> (587)
CBR-5884

>  <Synonyms> (587)
N/A

>  <Target> (587)
Dehydrogenase

>  <Form> (587)
Free Base

>  <CAS> (587)
681159-27-3

>  <URL> (587)
https://www.selleckchem.com/products/cbr-5884.html

$$$$

csChFnd80/03292411102D

 23 27  0  0  0  0  0  0  0  0999 V2000
    2.8108    2.3523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1378    2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3572    2.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5625    2.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5480    4.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3285    4.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1233    4.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875    4.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2050    5.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112    6.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9763    3.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  1 13  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
 14 20  1  0  0  0  0
 15 20  2  0  0  0  0
  4 15  1  0  0  0  0
  5 14  1  0  0  0  0
 21 22  2  0  0  0  0
  3 21  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (588)
7534

>  <Formula> (588)
C19H12N2O

>  <MolWeight> (588)
284.31138

>  <Cat> (588)
S9682

>  <Name> (588)
FICZ

>  <Synonyms> (588)
6-Formylindolo[3,2-b]carbazole

>  <Target> (588)
AhR

>  <Form> (588)
Free Base

>  <CAS> (588)
172922-91-7

>  <URL> (588)
https://www.selleckchem.com/products/ficz.html

$$$$

csChFnd80/03292411102D

 25 27  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 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1075    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.0976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.2903    0.0000 Cl  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
    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.9878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 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 15  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
  7 23  2  0  0  0  0
 14 24  2  0  0  0  0
 13 25  3  0  0  0  0
M  END
>  <Mol_ID> (589)
7550

>  <Formula> (589)
C17H8Cl3N3O2

>  <MolWeight> (589)
392.62332

>  <Cat> (589)
S9743

>  <Name> (589)
Ciliobrevin D

>  <Synonyms> (589)
N/A

>  <Target> (589)
Hedgehog/Smoothened

>  <Form> (589)
Free Base

>  <CAS> (589)
1370554-01-0

>  <URL> (589)
https://www.selleckchem.com/products/ciliobrevin-d.html

$$$$

csChFnd80/03292411102D

 21 22  0  0  0  0  0  0  0  0999 V2000
    7.2582    4.1930    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6790    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0998    4.1929    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    4.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2582    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0499    2.0953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4665    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    1.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2083    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6790    4.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8914    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8916    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  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  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (590)
7563

>  <Formula> (590)
C14H10Cl4N2O

>  <MolWeight> (590)
364.054

>  <Cat> (590)
S3375

>  <Name> (590)
Mitochondrial Fusion Promoter M1

>  <Synonyms> (590)
N/A

>  <Target> (590)
Mitochondrial Metabolism

>  <Form> (590)
Free Base

>  <CAS> (590)
219315-22-7

>  <URL> (590)
http://www.selleckchem.com/products/mitochondrial-fusion-promoter-m1.html

$$$$

csChFnd80/03292411102D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2126    2.8001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5126    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126    4.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1747    2.5266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1747    0.2734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9918    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3918    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0918    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0918    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4918    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4918    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1918    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (591)
7583

>  <Formula> (591)
C13H10N2O3S

>  <MolWeight> (591)
274.2951

>  <Cat> (591)
S4419

>  <Name> (591)
Ensulizole

>  <Synonyms> (591)
PBSA

>  <Target> (591)
ROS

>  <Form> (591)
Free Base

>  <CAS> (591)
27503-81-7

>  <URL> (591)
http://www.selleckchem.com/products/ensulizole.html

$$$$

csChFnd80/03292411102D

 18 17  0  0  0  0  0  0  0  0999 V2000
    7.3031    3.1644    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5156    3.8643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0907    2.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6031    4.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0031    1.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 17  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  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
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (592)
7587

>  <Formula> (592)
C9H16N3O5P

>  <MolWeight> (592)
277.214201

>  <Cat> (592)
S4483

>  <Name> (592)
Iproniazid phosphate

>  <Synonyms> (592)
N/A

>  <Target> (592)
MAO

>  <Form> (592)
Phosphate

>  <CAS> (592)
305-33-9

>  <URL> (592)
http://www.selleckchem.com/products/iproniazid-phosphate.html

$$$$

csChFnd80/03292411102D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0998    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
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  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
  5 10  1  0  0  0  0
M  END
>  <Mol_ID> (593)
7590

>  <Formula> (593)
C6H7N3O

>  <MolWeight> (593)
137.13928

>  <Cat> (593)
S9783

>  <Name> (593)
6-Aminonicotinamide

>  <Synonyms> (593)
6AN

>  <Target> (593)
Dehydrogenase

>  <Form> (593)
Free Base

>  <CAS> (593)
329-89-5

>  <URL> (593)
http://www.selleckchem.com/products/6-aminonicotinamide.html

$$$$

csChFnd80/03292411102D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  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
 11 16  1  0  0  0  0
  7 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
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
M  END
>  <Mol_ID> (594)
7600

>  <Formula> (594)
C19H12F2N4

>  <MolWeight> (594)
334.3221864

>  <Cat> (594)
S0161

>  <Name> (594)
ML367

>  <Synonyms> (594)
N/A

>  <Target> (594)
ATPase,DNA/RNA Synthesis

>  <Form> (594)
Free Base

>  <CAS> (594)
381168-77-0

>  <URL> (594)
http://www.selleckchem.com/products/ml367.html

$$$$

csChFnd80/03292411102D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    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
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (595)
7614

>  <Formula> (595)
C13H9BrO3

>  <MolWeight> (595)
293.11276

>  <Cat> (595)
S0764

>  <Name> (595)
AKR1C1-IN-1

>  <Synonyms> (595)
N/A

>  <Target> (595)
AKR1C,Dehydrogenase

>  <Form> (595)
Free Base

>  <CAS> (595)
4906-68-7

>  <URL> (595)
http://www.selleckchem.com/products/akr1c1-in-1.html

$$$$

csChFnd80/03292411102D

 10  8  0  0  0  0  0  0  0  0999 V2000
    6.3090    2.4517    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    2.4250    2.4250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6374    3.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1250    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (596)
7629

>  <Formula> (596)
C8H20ClN

>  <MolWeight> (596)
165.7041

>  <Cat> (596)
S4489

>  <Name> (596)
Tetraethylammonium chloride

>  <Synonyms> (596)
TEA chloride

>  <Target> (596)
Potassium Channel

>  <Form> (596)
Free Base

>  <CAS> (596)
56-34-8

>  <URL> (596)
http://www.selleckchem.com/products/tetraethylammonium-chloride.html

$$$$

csChFnd80/03292411102D

 27 29  0  0  0  0  0  0  0  0999 V2000
    5.8510    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9419    1.7005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8723    8.1589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510    5.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8839    1.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9419    4.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1544    3.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296    3.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9419    5.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1544    2.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296    2.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4058    4.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    4.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296    6.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4058    1.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    1.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1544    6.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6742    2.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6742    3.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    3.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    2.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296    8.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1544    8.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9419    8.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509    6.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7720    9.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 26  2  0  0  0  0
  5 19  1  0  0  0  0
  6 22  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
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 20  2  0  0  0  0
 14 21  2  0  0  0  0
 15 23  2  0  0  0  0
 15 26  1  0  0  0  0
 16 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <Mol_ID> (597)
7647

>  <Formula> (597)
C21H17ClN2O3

>  <MolWeight> (597)
380.82428

>  <Cat> (597)
S3577

>  <Name> (597)
Rhodamine 123

>  <Synonyms> (597)
RH-123, R-22420

>  <Target> (597)
ATPase,Dyes

>  <Form> (597)
Free Base

>  <CAS> (597)
62669-70-9

>  <URL> (597)
http://www.selleckchem.com/products/rhodamine-123.html

$$$$

csChFnd80/03292411102D

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.0538    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.9903    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
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 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
 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> (598)
7655

>  <Formula> (598)
C19H14F2N2O3

>  <MolWeight> (598)
356.3228664

>  <Cat> (598)
S9721

>  <Name> (598)
Farudodstat

>  <Synonyms> (598)
LAS 186323,ASLAN003

>  <Target> (598)
AP-1,Apoptosis related,Dehydrogenase

>  <Form> (598)
Free Base

>  <CAS> (598)
1035688-66-4

>  <URL> (598)
http://www.selleckchem.com/products/aslan003.html

$$$$

csChFnd80/03292411102D

 50 53  0  0  0  0  0  0  0  0999 V2000
    6.2366    2.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315    3.2301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416    7.5820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3044    2.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8073    4.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4695    6.8324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9067    1.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1482    5.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2252   11.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7774    5.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7774   11.3148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9424    8.5351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2356    8.5793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9276    4.7538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5538    4.4841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8481    3.6989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3916    5.2648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2218    3.9687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4867    6.6616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0226    6.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3839    3.1881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3245    7.4423    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0179    4.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5046    4.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6411    3.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4196    8.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8032    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9024    5.5615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6543    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2252    7.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5181    5.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4377    7.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0128    7.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2609    5.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717   10.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4377    9.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0128    9.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2252    9.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1685   10.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7613    7.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7613    9.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928    9.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6501    9.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928    7.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2234   11.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15  2  1  6  0  0  0
 19  3  1  6  0  0  0
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 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> (599)
7702

>  <Formula> (599)
C37H45NO12

>  <MolWeight> (599)
695.7527

>  <Cat> (599)
S4425

>  <Name> (599)
Rifamycin S

>  <Synonyms> (599)
N/A

>  <Target> (599)
Antibiotics,Bacterial,ROS

>  <Form> (599)
Free Base

>  <CAS> (599)
13553-79-2

>  <URL> (599)
http://www.selleckchem.com/products/rifamycin-s.html

$$$$

csChFnd80/03292411102D

 31 33  0  0  0  0  0  0  0  0999 V2000
   13.6674    4.6874    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    8.8874    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9587    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.0922    6.0874    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    4.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    5.1584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770    6.3708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    1.8874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    1.8874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    3.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    6.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    5.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1138    4.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3927    4.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464    6.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6052    3.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    4.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6052    2.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300    3.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    6.0874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0300    2.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4549    6.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300    6.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6674    6.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4549    8.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8798    6.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6674    8.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8798    8.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 22  1  0  0  0  0
 23  5  1  6  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 18  2  0  0  0  0
  9 21  2  0  0  0  0
  9 24  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (600)
7712

>  <Formula> (600)
C21H23Cl3FN5O

>  <MolWeight> (600)
486.7976232

>  <Cat> (600)
S5190

>  <Name> (600)
Crizotinib hydrochloride

>  <Synonyms> (600)
Xalkori, PF-02341066 hydrochloride

>  <Target> (600)
ALK,Autophagy,c-Met,ROS1

>  <Form> (600)
Hydrochloride

>  <CAS> (600)
1415560-69-8

>  <URL> (600)
http://www.selleckchem.com/products/crizotinib-hydrochloride.html

$$$$

csChFnd80/03292411102D

 57 56  0  0  0  0  0  0  0  0999 V2000
    9.8957    2.4250    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    9.6041    8.9510    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    8.1136    4.8823    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.8220   11.4083    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.2917    1.0250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041    3.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.6510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9958    3.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7041   10.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7165    1.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7958    3.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5042   10.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5957    3.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3041   10.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6014   13.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2014   13.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9014   11.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6786    1.2982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3870    7.8243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6786    3.5516    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    7.3870   10.0776    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   12.6958    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4041    6.5260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5957    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3041    7.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539    3.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    9.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9958    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7041    7.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4957    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2040    8.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6958    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4041    8.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415    3.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   10.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    8.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291    3.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    9.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0958    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8041    8.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7958    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5042    7.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0958    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8041    6.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6958    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4041   11.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1959    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9042   10.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  1 26  1  0  0  0  0
  1 34  1  0  0  0  0
  2 16  2  0  0  0  0
  2 27  1  0  0  0  0
  2 35  1  0  0  0  0
  5 54  1  0  0  0  0
  6 54  1  0  0  0  0
  7 55  1  0  0  0  0
  8 55  1  0  0  0  0
  9 36  1  0  0  0  0
  9 52  1  0  0  0  0
 10 37  1  0  0  0  0
 10 53  1  0  0  0  0
 11 42  1  0  0  0  0
 11 54  1  0  0  0  0
 12 43  1  0  0  0  0
 12 55  1  0  0  0  0
 13 46  1  0  0  0  0
 13 56  1  0  0  0  0
 14 47  1  0  0  0  0
 14 57  1  0  0  0  0
 20 28  1  0  0  0  0
 20 34  2  0  0  0  0
 21 29  1  0  0  0  0
 21 35  2  0  0  0  0
 22 30  1  0  0  0  0
 22 34  1  0  0  0  0
 23 31  1  0  0  0  0
 23 35  1  0  0  0  0
 24 32  2  0  0  0  0
 24 50  1  0  0  0  0
 25 33  2  0  0  0  0
 25 51  1  0  0  0  0
 26 32  1  0  0  0  0
 27 33  1  0  0  0  0
 28 30  2  0  0  0  0
 28 38  1  0  0  0  0
 29 31  2  0  0  0  0
 29 39  1  0  0  0  0
 30 40  1  0  0  0  0
 31 41  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 36 46  2  0  0  0  0
 37 47  2  0  0  0  0
 38 42  2  0  0  0  0
 39 43  2  0  0  0  0
 40 44  2  0  0  0  0
 41 45  2  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  2  0  0  0  0
 49 51  2  0  0  0  0
M  END
>  <Mol_ID> (601)
7738

>  <Formula> (601)
C32H34F4N6Na2O11S2

>  <MolWeight> (601)
864.7491128

>  <Cat> (601)
S5608

>  <Name> (601)
Pantoprazole sodium hydrate

>  <Synonyms> (601)
Protonix, BY1023 sodium hydrate, SKF96022 sodium hydrate

>  <Target> (601)
ATPase,Proton Pump

>  <Form> (601)
Sodium hydrate

>  <CAS> (601)
164579-32-2

>  <URL> (601)
http://www.selleckchem.com/products/pantoprazole-sodium-hydrate.html

$$$$

csChFnd80/03292411102D

 38 39  0  0  0  0  0  0  0  0999 V2000
    6.4534    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.7254    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8244    4.8129    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4244    7.2378    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.8254    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6119   10.7378    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2119    8.3129    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8534    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4534    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4534    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.3254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.3254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.4254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.5254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.4254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.0254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.6254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    6.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   12.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0534    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  2  0  0  0  0
  1 38  1  0  0  0  0
  2 36  1  0  0  0  0
  3 36  1  0  0  0  0
  4 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6 37  1  0  0  0  0
  7 37  1  0  0  0  0
  8 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 23  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  2  0  0  0  0
 14 23  2  0  0  0  0
 14 25  1  0  0  0  0
 15 25  1  0  0  0  0
 15 27  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  2  0  0  0  0
 17 26  2  0  0  0  0
 17 30  1  0  0  0  0
 18 32  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 24 26  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 31  1  0  0  0  0
 28 33  2  0  0  0  0
 29 32  1  0  0  0  0
 30 34  2  0  0  0  0
 30 36  1  0  0  0  0
 31 35  2  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (602)
7739

>  <Formula> (602)
C20H21F6N7O4S

>  <MolWeight> (602)
569.4806592

>  <Cat> (602)
S4929

>  <Name> (602)
Enasidenib Mesylate

>  <Synonyms> (602)
Idhifa, AG-221 mesylate

>  <Target> (602)
Dehydrogenase

>  <Form> (602)
Mesylate

>  <CAS> (602)
1650550-25-6

>  <URL> (602)
http://www.selleckchem.com/products/enasidenib-mesylate.html

$$$$

csChFnd80/03292411102D

  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
    6.0623    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    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
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (603)
7761

>  <Formula> (603)
C4H11N5

>  <MolWeight> (603)
129.16364

>  <Cat> (603)
S5958

>  <Name> (603)
Metformin

>  <Synonyms> (603)
1,1-Dimethylbiguanide

>  <Target> (603)
AMPK,Apoptosis related,JNK,Mitophagy,p38 MAPK

>  <Form> (603)
Free Base

>  <CAS> (603)
657-24-9

>  <URL> (603)
http://www.selleckchem.com/products/metformin.html

$$$$

csChFnd80/03292411102D

 34 34  0  0  0  0  0  0  0  0999 V2000
    8.4827    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4827    5.6025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6967    3.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6952    6.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703    6.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9091    4.2050    0.0000 I   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
    6.0578    4.2025    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.6952    7.7025    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0579    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703    7.7025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4885    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    1.4050    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
   10.9076    8.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4827    8.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4885    0.0025    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1200    7.7025    0.0000 O   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
   14.5493    2.1050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   15.7617    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    3.5050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9742    2.1050    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
  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
  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
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 14  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  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  0  0  0  0
 16 23  2  0  0  0  0
 17 24  1  0  0  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (604)
7762

>  <Formula> (604)
C19H26I3N3O9

>  <MolWeight> (604)
821.13785

>  <Cat> (604)
S4531

>  <Name> (604)
Iohexol

>  <Synonyms> (604)
Omnipaque

>  <Target> (604)
Others

>  <Form> (604)
Free Base

>  <CAS> (604)
66108-95-0

>  <URL> (604)
http://www.selleckchem.com/products/iohexol.html

$$$$

csChFnd80/03292411102D

 12 10  0  0  0  0  0  0  0  0999 V2000
    3.5158    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.5627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.2627    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    1.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    3.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  2  1  6  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (605)
7763

>  <Formula> (605)
C7H16ClNO3

>  <MolWeight> (605)
197.65984

>  <Cat> (605)
S5922

>  <Name> (605)
L-Carnitine hydrochloride

>  <Synonyms> (605)
(R)-Carnitine hydrochloride, Levocarnitine hydrochloride

>  <Target> (605)
Leukotriene

>  <Form> (605)
Hydrochloride

>  <CAS> (605)
6645-46-1

>  <URL> (605)
http://www.selleckchem.com/products/l-carnitine-hydrochloride.html

$$$$

csChFnd80/03292411102D

 23 24  0  0  0  0  0  0  0  0999 V2000
    9.6962    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8443    2.8110    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529    1.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5515    4.0359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026    5.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    5.6250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9193    2.0931    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6998    4.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    3.5103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    2.7972    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    2.4337    2.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4849    0.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6 23  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 20  2  0  0  0  0
 15 23  1  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> (606)
7765

>  <Formula> (606)
C13H9ClN2O6S

>  <MolWeight> (606)
356.73836

>  <Cat> (606)
S2968

>  <Name> (606)
CTPI-2

>  <Synonyms> (606)
N/A

>  <Target> (606)
Mitochondrial Metabolism

>  <Form> (606)
Free Base

>  <CAS> (606)
68003-38-3

>  <URL> (606)
http://www.selleckchem.com/products/ctpi-2.html

$$$$

csChFnd80/03292411102D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.0668    3.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    3.5516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668    2.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    1.2984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846    4.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496    5.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 16  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 19 22  1  0  0  0  0
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 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <Mol_ID> (607)
7769

>  <Formula> (607)
C20H23N3O

>  <MolWeight> (607)
321.41612

>  <Cat> (607)
S0522

>  <Name> (607)
CM10

>  <Synonyms> (607)
N/A

>  <Target> (607)
Dehydrogenase

>  <Form> (607)
Free Base

>  <CAS> (607)
692269-09-3

>  <URL> (607)
http://www.selleckchem.com/products/cm10.html

$$$$

csChFnd80/03292411102D

 46 47  0  0  0  0  0  0  0  0999 V2000
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   16.8803    7.3241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1609    6.7585    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   19.5829    4.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7162    5.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9973    5.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1385    3.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9987    2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7175    3.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4523    2.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7505    0.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7463    1.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8971    8.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    1.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7934    4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4891    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    8.0991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.6991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0642    5.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    5.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.6845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    5.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    4.5809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933    4.6027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
 14 15  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  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
 13 21  2  0  0  0  0
 23 24  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  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
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 26 32  2  0  0  0  0
 22 33  2  0  0  0  0
 14 22  1  0  0  0  0
  2 13  1  0  0  0  0
 32 34  1  0  0  0  0
 27 35  1  0  0  0  0
 38 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 36 46  2  0  0  0  0
 23 36  1  0  0  0  0
M  END
>  <Mol_ID> (608)
7774

>  <Formula> (608)
C32H49N9O5

>  <MolWeight> (608)
639.78876

>  <Cat> (608)
S9803

>  <Name> (608)
Elamipretide (MTP-131)

>  <Synonyms> (608)
SS-31, D-Arg-Dmt-Lys-Phe-NH2

>  <Target> (608)
Mitochondrial Metabolism,Peroxidases

>  <Form> (608)
Free Base

>  <CAS> (608)
736992-21-5

>  <URL> (608)
http://www.selleckchem.com/products/elamipretide-mtp-131.html

$$$$

csChFnd80/03292411102D

 31 33  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    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
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    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
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 22  1  0  0  0  0
  2 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4 23  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  2  0  0  0  0
 15 24  1  0  0  0  0
 16 25  2  0  0  0  0
 17 26  1  0  0  0  0
 18 27  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 29  2  0  0  0  0
 25 29  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (609)
7788

>  <Formula> (609)
C27H31NO3

>  <MolWeight> (609)
417.53994

>  <Cat> (609)
S3449

>  <Name> (609)
GSK5182

>  <Synonyms> (609)
N/A

>  <Target> (609)
Estrogen/progestogen Receptor

>  <Form> (609)
Free Base

>  <CAS> (609)
877387-37-6

>  <URL> (609)
http://www.selleckchem.com/products/gsk5182.html

$$$$

csChFnd80/03292411102D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4879    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    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
    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
   10.8993    2.1000    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
   12.1117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  9 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (610)
7799

>  <Formula> (610)
C23H14F2NNaO2

>  <MolWeight> (610)
397.3493364

>  <Cat> (610)
S3565

>  <Name> (610)
Brequinar Sodium

>  <Synonyms> (610)
Bipenquinate, BRQ, DUP-785, NSC 368390

>  <Target> (610)
Dehydrogenase

>  <Form> (610)
Sodium

>  <CAS> (610)
96201-88-6

>  <URL> (610)
http://www.selleckchem.com/products/bipenquinate.html

$$$$

csChFnd80/03292411102D

 34 36  0  0  0  0  0  0  0  0999 V2000
    8.9327    0.0068    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    6.1465    2.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2166    8.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6375    6.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0886    2.1047    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2044    2.1047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465    4.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3589    4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9341    4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3589    2.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9341    2.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465    6.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6105    4.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825    4.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8789    4.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    4.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8789    2.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    2.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6105    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3589    7.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9341    7.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0886    4.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044    4.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0833    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9341    8.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465    9.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7376    7.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2930    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3166    9.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7954   10.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 30  1  0  0  0  0
  3 33  1  0  0  0  0
  4 30  2  0  0  0  0
  5 17  2  0  0  0  0
  5 26  1  0  0  0  0
  6 18  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 19  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 25  2  0  0  0  0
 21 30  1  0  0  0  0
 22 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (611)
7800

>  <Formula> (611)
C28H31ClN2O3

>  <MolWeight> (611)
479.01034

>  <Cat> (611)
S3593

>  <Name> (611)
Rhodamine 6G

>  <Synonyms> (611)
R6G, Basic Red 1, Rhodamine 590

>  <Target> (611)
Dyes,Mitochondrial Metabolism

>  <Form> (611)
Free Base

>  <CAS> (611)
989-38-8

>  <URL> (611)
http://www.selleckchem.com/products/rhodamine-6g.html

$$$$

csChFnd80/03292411102D

 40 42  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.6373    0.0000 P   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    0.0000    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
    2.9373    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 14  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  2  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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  6  7  2  0  0  0  0
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  8 13  1  0  0  0  0
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 10 11  2  0  0  0  0
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 14 15  2  0  0  0  0
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 18 19  2  0  0  0  0
 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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 33 34  2  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 37  2  0  0  0  0
M  END
>  <Mol_ID> (612)
7824

>  <Formula> (612)
C36H42BrO2P

>  <MolWeight> (612)
617.595241

>  <Cat> (612)
S9729

>  <Name> (612)
Visomitin (SKQ1)

>  <Synonyms> (612)
N/A

>  <Target> (612)
Others

>  <Form> (612)
Free Base

>  <CAS> (612)
934826-68-3

>  <URL> (612)
http://www.selleckchem.com/products/visomitin-skq1.html

$$$$

csChFnd80/03292411102D

 35 37  0  0  0  0  0  0  0  0999 V2000
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   13.4730    6.6126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0048    3.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 29  1  0  0  0  0
 24 30  2  0  0  0  0
 25 31  2  0  0  0  0
 26 32  2  0  0  0  0
 27 33  2  0  0  0  0
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M  CHG  1   1  -1
M  CHG  1   2   1
M  RAD  1   3   1
M  END
>  <Mol_ID> (613)
7825

>  <Formula> (613)
C29H35ClN2O2P **

>  <MolWeight> (613)
510.027161

>  <Cat> (613)
S9733

>  <Name> (613)
Mito-TEMPO

>  <Synonyms> (613)
N/A

>  <Target> (613)
RIP kinase

>  <Form> (613)
Free Base

>  <CAS> (613)
1334850-99-5

>  <URL> (613)
http://www.selleckchem.com/products/mito-tempo.html

$$$$

csChFnd80/03292411102D

 26 29  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
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  2  7  1  0  0  0  0
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 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
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 13 14  2  0  0  0  0
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M  END
>  <Mol_ID> (614)
7829

>  <Formula> (614)
C21H17N3O2

>  <MolWeight> (614)
343.37858

>  <Cat> (614)
S9776

>  <Name> (614)
AG-636

>  <Synonyms> (614)
N/A

>  <Target> (614)
Dehydrogenase

>  <Form> (614)
Free Base

>  <CAS> (614)
1623416-31-8

>  <URL> (614)
http://www.selleckchem.com/products/ag-636.html

$$$$

csChFnd80/03292411102D

 14 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (615)
7835

>  <Formula> (615)
C12H10N2

>  <MolWeight> (615)
182.2212

>  <Cat> (615)
E0009

>  <Name> (615)
Harmane

>  <Synonyms> (615)
Harman, Aribine, Aribin, Locuturine, Locuturin, Loturine, Passiflorin, 1-Methylnorharman, NSC 54439

>  <Target> (615)
MAO

>  <Form> (615)
Free Base

>  <CAS> (615)
486-84-0

>  <URL> (615)
http://www.selleckchem.com/products/harmane.html

$$$$

csChFnd80/03292411102D

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  2 19  1  1  0  0  0
M  END
>  <Mol_ID> (616)
7837

>  <Formula> (616)
C15H16O3

>  <MolWeight> (616)
244.28574

>  <Cat> (616)
E0011

>  <Name> (616)
Linderalactone

>  <Synonyms> (616)
N/A

>  <Target> (616)
Bcl-2,JAK,STAT

>  <Form> (616)
Free Base

>  <CAS> (616)
728-61-0

>  <URL> (616)
http://www.selleckchem.com/products/linderalactone.html

$$$$

csChFnd80/03292411102D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6392    2.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8378    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    0.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <Mol_ID> (617)
7844

>  <Formula> (617)
C7H9NO

>  <MolWeight> (617)
123.15246

>  <Cat> (617)
E0025

>  <Name> (617)
2-Hydroxybenzylamine

>  <Synonyms> (617)
2-(Aminomethyl)phenol, 2-HOBA,  NSC 127870

>  <Target> (617)
Immunology & Inflammation related

>  <Form> (617)
Free Base

>  <CAS> (617)
932-30-9

>  <URL> (617)
http://www.selleckchem.com/products/2-hydroxybenzylamine.html

$$$$

csChFnd80/03292411102D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4248    0.7000    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
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  1  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8185    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    4.6327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2510    5.9642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6205    6.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0531    7.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4225    7.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    9.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9183   10.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2245    9.5003    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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 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 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  6  0  0  0
 12 21  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  1  0  0  0  0
  3 26  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  1  0  0  0
 28 29  1  0  0  0  0
 25 30  1  6  0  0  0
  8 31  1  1  0  0  0
  9 32  1  6  0  0  0
  1 28  2  0  0  0  0
M  END
>  <Mol_ID> (618)
7848

>  <Formula> (618)
C27H45NO

>  <MolWeight> (618)
399.6523

>  <Cat> (618)
E0032

>  <Name> (618)
Olesoxime (TRO 19622)

>  <Synonyms> (618)
N/A

>  <Target> (618)
Mitochondrial Metabolism

>  <Form> (618)
Free Base

>  <CAS> (618)
22033-87-0

>  <URL> (618)
http://www.selleckchem.com/products/olesoxime-tro-19622.html

$$$$

csChFnd80/03292411102D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.0067    7.0962    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.1791    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0069    2.3506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8767    5.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7791    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3970    3.8573    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
    6.7670    4.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7019    3.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2018    5.4768    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 20  1  0  0  0  0
  3 10  2  0  0  0  0
  4 19  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  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 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
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 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> (619)
7868

>  <Formula> (619)
C15H9Br2NO3

>  <MolWeight> (619)
411.04486

>  <Cat> (619)
S0778

>  <Name> (619)
LC3-mHTT-IN-AN1

>  <Synonyms> (619)
N/A

>  <Target> (619)
LC3

>  <Form> (619)
Free Base

>  <CAS> (619)
486443-73-6

>  <URL> (619)
http://www.selleckchem.com/products/lc3-mhtt-in-an1.html

$$$$

csChFnd80/03292411102D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.4564    0.0000    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
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    5.5903    2.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913    3.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913    3.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990    1.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2940    1.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2864    3.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6941    1.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
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M  END
>  <Mol_ID> (620)
7913

>  <Formula> (620)
C12H12IN

>  <MolWeight> (620)
297.13485

>  <Cat> (620)
S6301

>  <Name> (620)
MPP+ iodide

>  <Synonyms> (620)
N-Methyl-4-Phenylpyridinium Iodide

>  <Target> (620)
Autophagy,Dopamine Receptor,Serotonin Transporter

>  <Form> (620)
Iodide

>  <CAS> (620)
36913-39-0

>  <URL> (620)
http://www.selleckchem.com/products/mpp-iodide.html

$$$$

csChFnd80/03292411102D

 24 26  0  0  0  0  0  0  0  0999 V2000
    4.8447    0.0035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6894    2.7991    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0070    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.5328    2.7990    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    2.7952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1111    0.0003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (621)
7926

>  <Formula> (621)
C16H8Cl4N2O2

>  <MolWeight> (621)
402.05892

>  <Cat> (621)
S6895

>  <Name> (621)
TCPOBOP

>  <Synonyms> (621)
N/A

>  <Target> (621)
Bcl-2,CAR

>  <Form> (621)
Free Base

>  <CAS> (621)
76150-91-9

>  <URL> (621)
http://www.selleckchem.com/products/tcpobop.html

$$$$

csChFnd80/03292411102D

 33 35  0  0  0  0  0  0  0  0999 V2000
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    4.9078    4.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2438    6.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8811    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 11 18  1  0  0  0  0
 22 12  1  0  0  0  0
 29 30  1  6  0  0  0
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 13 16  2  0  0  0  0
 22 15  1  0  0  0  0
 18 33  1  0  0  0  0
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 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
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 14 23  2  0  0  0  0
M  END
>  <Mol_ID> (622)
7927

>  <Formula> (622)
C20H25N7O6

>  <MolWeight> (622)
459.4558

>  <Cat> (622)
S6909

>  <Name> (622)
Levomefolic acid

>  <Synonyms> (622)
5-MTHF, LMSR, Metafolin, Nutrifolin

>  <Target> (622)
DNA/RNA Synthesis

>  <Form> (622)
Free Base

>  <CAS> (622)
31690-09-2

>  <URL> (622)
http://www.selleckchem.com/products/levomefolic-acid.html

$$$$

csChFnd80/03292411102D

 27 30  0  0  0  0  0  0  0  0999 V2000
   13.4351    2.3506    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   14.3049    5.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4 27  1  0  0  0  0
  5 18  2  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  2  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 21 25  2  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <Mol_ID> (623)
7932

>  <Formula> (623)
C20H11Cl2NO4

>  <MolWeight> (623)
400.21164

>  <Cat> (623)
S6953

>  <Name> (623)
GW406108X

>  <Synonyms> (623)
GW108X

>  <Target> (623)
Kinesin

>  <Form> (623)
Free Base

>  <CAS> (623)
1644443-92-4

>  <URL> (623)
http://www.selleckchem.com/products/gw406108x.html

$$$$

csChFnd80/03292411102D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8421    6.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  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
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 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> (624)
7956

>  <Formula> (624)
C23H27N3O2

>  <MolWeight> (624)
377.47938

>  <Cat> (624)
S9842

>  <Name> (624)
MCU-i4

>  <Synonyms> (624)
N/A

>  <Target> (624)
Calcium Channel

>  <Form> (624)
Free Base

>  <CAS> (624)
371924-24-2

>  <URL> (624)
http://www.selleckchem.com/products/mcu-i4.html

$$$$

csChFnd80/03292411102D

 30 32  0  0  0  0  0  0  0  0999 V2000
    9.6997    4.9000    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
  2  4  1  0  0  0  0
  6  7  1  0  0  0  0
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  6 11  2  0  0  0  0
  5  6  1  0  0  0  0
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 12 14  1  0  0  0  0
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  9 12  1  0  0  0  0
  3  5  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 17 18  1  0  0  0  0
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 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
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 16 24  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (625)
7959

>  <Formula> (625)
C24H24F3NO2

>  <MolWeight> (625)
415.4480696

>  <Cat> (625)
S9860

>  <Name> (625)
BC1618

>  <Synonyms> (625)
N/A

>  <Target> (625)
AMPK,Autophagy

>  <Form> (625)
Free Base

>  <CAS> (625)
2222094-18-8

>  <URL> (625)
http://www.selleckchem.com/products/bc1618.html

$$$$

csChFnd80/03292411102D

 32 36  0  0  0  0  0  0  0  0999 V2000
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 22 23  2  0  0  0  0
 19 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 20 24  1  0  0  0  0
 21 30  2  0  0  0  0
 23 31  1  0  0  0  0
 19 32  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
>  <Mol_ID> (626)
7967

>  <Formula> (626)
C24H21N5O2S

>  <MolWeight> (626)
443.52084

>  <Cat> (626)
S9885

>  <Name> (626)
MYLS22

>  <Synonyms> (626)
N/A

>  <Target> (626)
Others

>  <Form> (626)
Free Base

>  <CAS> (626)
306959-01-3

>  <URL> (626)
http://www.selleckchem.com/products/myls22.html

$$$$

csChFnd80/03292411102D

 30 34  0  0  0  0  0  0  0  0999 V2000
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  3 15  1  0  0  0  0
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  5 10  2  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 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 12 16  1  0  0  0  0
 13 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  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
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (627)
7981

>  <Formula> (627)
C23H20N6O

>  <MolWeight> (627)
396.4445

>  <Cat> (627)
S0220

>  <Name> (627)
ML240

>  <Synonyms> (627)
N/A

>  <Target> (627)
p97

>  <Form> (627)
Free Base

>  <CAS> (627)
1346527-98-7

>  <URL> (627)
http://www.selleckchem.com/products/ml240.html

$$$$

csChFnd80/03292411102D

 15 14  0  0  0  0  0  0  0  0999 V2000
    4.7572    1.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0301    0.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8151    2.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4466    2.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3608    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358    2.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3853    1.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  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
 11 15  2  0  0  0  0
M  END
>  <Mol_ID> (628)
7988

>  <Formula> (628)
C8H14N2O4S

>  <MolWeight> (628)
234.27276

>  <Cat> (628)
E0165

>  <Name> (628)
Phenelzine sulfate

>  <Synonyms> (628)
N/A

>  <Target> (628)
MAO

>  <Form> (628)
Sulfate

>  <CAS> (628)
156-51-4

>  <URL> (628)
http://www.selleckchem.com/products/phenelzine-sulfate.html

$$$$

csChFnd80/03292411102D

 58 48  0  0  0  0  0  0  0  0999 V2000
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    4.9217    7.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969    7.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7090    9.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1362    7.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849    7.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9217   10.0283    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4969   10.0283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3471    7.2293    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1362    9.3319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729    7.2293    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2849    9.3319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0457    8.3854    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
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   20.2645    0.0000    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
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   14.6196    7.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4069    9.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8341    7.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9828    7.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0450    7.0835    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.8341    9.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9828    9.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7654    1.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3406    1.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5527    3.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9799    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1286    3.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5529    0.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  1 15  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  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
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  1  0  0  0  0
 24 29  2  0  0  0  0
 25 30  1  0  0  0  0
 25 31  2  0  0  0  0
 20 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  2  0  0  0  0
 37 41  1  0  0  0  0
 37 42  2  0  0  0  0
 38 43  1  0  0  0  0
 38 44  2  0  0  0  0
 33 45  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 47 50  1  0  0  0  0
 48 51  1  0  0  0  0
 49 52  1  0  0  0  0
 49 53  2  0  0  0  0
 50 54  1  0  0  0  0
 50 55  2  0  0  0  0
 51 56  1  0  0  0  0
 51 57  2  0  0  0  0
 46 58  1  0  0  0  0
M  END
>  <Mol_ID> (629)
8010

>  <Formula> (629)
C24H32Fe3N3O28

>  <MolWeight> (629)
978.04918

>  <Cat> (629)
E0375

>  <Name> (629)
Ammonium ferric citrate

>  <Synonyms> (629)
Ferric ammonium citrate, Ammonium iron(III) citrate, Iron ammonium citrate, FerriSeltz

>  <Target> (629)
Ferroptosis

>  <Form> (629)
Citrate

>  <CAS> (629)
1185-57-5

>  <URL> (629)
http://www.selleckchem.com/products/ammonium-ferric-citrate.html

$$$$

csChFnd80/03292411102D

 34 38  0  0  0  0  0  0  0  0999 V2000
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   12.6269    3.4525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8394    1.3525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2019    3.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (630)
8058

>  <Formula> (630)
C26H36N6O2

>  <MolWeight> (630)
464.60304

>  <Cat> (630)
S6386

>  <Name> (630)
MRT67307

>  <Synonyms> (630)
IKK¦Å/TBK1 Inhibitor II

>  <Target> (630)
I¦ÊB/IKK,TBK1,ULK

>  <Form> (630)
Free Base

>  <CAS> (630)
1190378-57-4

>  <URL> (630)
http://www.selleckchem.com/products/mrt67307.html

$$$$

csChFnd80/03292411102D

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M  CFW   8 B_NG_STER 3
M  END
>  <Mol_ID> (631)
8062

>  <Formula> (631)
C20H19N3O

>  <MolWeight> (631)
317.38436

>  <Cat> (631)
S6709

>  <Name> (631)
Obatoclax (GX15-070)

>  <Synonyms> (631)
N/A

>  <Target> (631)
Bcl-2

>  <Form> (631)
Free Base

>  <CAS> (631)
803712-67-6

>  <URL> (631)
http://www.selleckchem.com/products/obatoclax-gx15-070.html

$$$$

csChFnd80/03292411102D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (632)
8070

>  <Formula> (632)
C19H17NO5S

>  <MolWeight> (632)
371.40698

>  <Cat> (632)
S7454

>  <Name> (632)
Azemiglitazone (MSDC-0602)

>  <Synonyms> (632)
N/A

>  <Target> (632)
Mitochondrial pyruvate carrier

>  <Form> (632)
Free Base

>  <CAS> (632)
1133819-87-0

>  <URL> (632)
http://www.selleckchem.com/products/azemiglitazone-msdc-0602.html

$$$$

csChFnd80/03292411102D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (633)
8078

>  <Formula> (633)
C26H21FN4O

>  <MolWeight> (633)
424.4695432

>  <Cat> (633)
S9706

>  <Name> (633)
OT-82

>  <Synonyms> (633)
N/A

>  <Target> (633)
NAMPT

>  <Form> (633)
Free Base

>  <CAS> (633)
1800487-55-1

>  <URL> (633)
http://www.selleckchem.com/products/ot-82.html

$$$$

csChFnd80/03292411102D

 12 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (634)
8092

>  <Formula> (634)
C6H14ClN5

>  <MolWeight> (634)
191.66186

>  <Cat> (634)
S9925

>  <Name> (634)
Imeglimin (EMD 387008) Hydrochloride

>  <Synonyms> (634)
PXL 008 Hydrochloride, RVT-1501 Hydrochloride, IMEG Hydrochloride

>  <Target> (634)
Others

>  <Form> (634)
Hydrochloride

>  <CAS> (634)
775351-61-6

>  <URL> (634)
http://www.selleckchem.com/products/imeglimin-emd-387008-hydrochloride.html

$$$$

csChFnd80/03292411102D

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    4.9148    9.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1272    4.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9189    6.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 23  1  0  0  0  0
  9  3  1  1  0  0  0
  3 14  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 25  2  0  0  0  0
  6 17  1  0  0  0  0
  6 24  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  2  0  0  0  0
  8 25  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  2  0  0  0  0
 16 22  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (635)
8109

>  <Formula> (635)
C20H19F2N3O3

>  <MolWeight> (635)
387.3799664

>  <Cat> (635)
E0054

>  <Name> (635)
Tegoprazan

>  <Synonyms> (635)
CJ-12420, IN-A001, K-CAB, LXI-15028, RQ-00000004

>  <Target> (635)
ATPase

>  <Form> (635)
Free Base

>  <CAS> (635)
942195-55-3

>  <URL> (635)
http://www.selleckchem.com/products/tegoprazan.html

$$$$

csChFnd80/03292411102D

 26 30  0  0  0  0  0  0  0  0999 V2000
    0.8229    4.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7917    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6414    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 24  1  0  0  0  0
  2 20  1  0  0  0  0
  2 24  1  0  0  0  0
  3 18  1  0  0  0  0
  3 25  1  0  0  0  0
  4 22  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 13 15  2  0  0  0  0
 14 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (636)
8122

>  <Formula> (636)
C21H18NO4+

>  <MolWeight> (636)
348.37192

>  <Cat> (636)
E0124

>  <Name> (636)
Chelerythrine

>  <Synonyms> (636)
Toddaline, Broussonpapyrine

>  <Target> (636)
Bcl-2,PKC

>  <Form> (636)
Free Base

>  <CAS> (636)
34316-15-9

>  <URL> (636)
http://www.selleckchem.com/products/chelerythrine.html

$$$$

csChFnd80/03292411102D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2747    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  7  5  1  1  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (637)
8130

>  <Formula> (637)
C4H9N3O3

>  <MolWeight> (637)
147.13256

>  <Cat> (637)
E0134

>  <Name> (637)
L-Albizziin

>  <Synonyms> (637)
L-alpha-amino-beta-ureidopropionic acid

>  <Target> (637)
Glutaminase

>  <Form> (637)
Free Base

>  <CAS> (637)
1483-07-4

>  <URL> (637)
http://www.selleckchem.com/products/l-albizziin.html

$$$$

csChFnd80/03292411102D

 27 28  0  0  0  0  0  0  0  0999 V2000
   10.5722   14.1624    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    9.7660   10.6306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5930   13.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0952   11.5247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0027   12.8834    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    8.4871   11.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2747   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334   12.5923    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
    6.0621    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7027   11.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.0000    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
    4.8497    2.1000    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
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4 12  2  0  0  0  0
  5 16  2  0  0  0  0
  6 24  1  0  0  0  0
  6 27  1  0  0  0  0
  7 21  2  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 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> (638)
8165

>  <Formula> (638)
C19H16KNO5S

>  <MolWeight> (638)
409.49734

>  <Cat> (638)
S9951

>  <Name> (638)
MSDC-0602K Potassium

>  <Synonyms> (638)
N/A

>  <Target> (638)
Mitochondrial pyruvate carrier

>  <Form> (638)
potassium salt

>  <CAS> (638)
1314533-27-1

>  <URL> (638)
http://www.selleckchem.com/products/msdc-0602k-potassium.html

$$$$

csChFnd80/03292411102D

 31 32  0  0  0  0  0  0  0  0999 V2000
   14.8795    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6670    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8795    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0918    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4546    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2421    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0298    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8174    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8174    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0298    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2421    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4546    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8795    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8227    5.4386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0298    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.3042    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2451    4.2257    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  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  5  6  1  0  0  0  0
 13 14  1  0  0  0  0
 12 13  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 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
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 16 21  1  0  0  0  0
 20 27  2  0  0  0  0
 18 28  1  0  0  0  0
 15 19  2  0  0  0  0
  9 15  1  0  0  0  0
  7 29  1  0  0  0  0
  2  5  1  0  0  0  0
  4 30  1  0  0  0  0
A   31
(E)
M  END
>  <Mol_ID> (639)
8169

>  <Formula> (639)
C22H21ClN2O5R

>  <MolWeight> (639)
428.86554

>  <Cat> (639)
E0051

>  <Name> (639)
SJ-172550

>  <Synonyms> (639)
N/A

>  <Target> (639)
MDM2/MDMX

>  <Form> (639)
free base

>  <CAS> (639)
431979-47-4

>  <URL> (639)
http://www.selleckchem.com/products/sj-172550.html

$$$$

csChFnd80/03292411102D

 71 78  0  0  0  0  0  0  0  0999 V2000
   15.4000    6.0465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9826    4.2609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3507    3.4087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.9043    6.6348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8956    4.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1333    2.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8956    3.4087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2637    2.6580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1652    9.4348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0985    5.1739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.3622   11.5044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (640)
8233

>  <Formula> (640)
C50H57NO17

>  <MolWeight> (640)
943.98408

>  <Cat> (640)
S0563

>  <Name> (640)
10-Deacetyl-7-xylosyl paclitaxel

>  <Synonyms> (640)
10-Deacetyl-7-xylosyltaxol, 7-xylosyl-10-deacetylpaclitaxel

>  <Target> (640)
Bcl-2,Caspase

>  <Form> (640)
free base

>  <CAS> (640)
90332-63-1

>  <URL> (640)
http://www.selleckchem.com/products/10-deacetyl-7-xylosyl-paclitaxel.html

$$$$

csChFnd80/03292411102D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (641)
8240

>  <Formula> (641)
C15H11N3O2

>  <MolWeight> (641)
265.26674

>  <Cat> (641)
S0747

>  <Name> (641)
DHODH-IN-11

>  <Synonyms> (641)
N/A

>  <Target> (641)
Dehydrogenase

>  <Form> (641)
free base

>  <CAS> (641)
1263303-95-2

>  <URL> (641)
http://www.selleckchem.com/products/dhodh-in-11.html

$$$$

csChFnd80/03292411102D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (642)
8243

>  <Formula> (642)
C18H25NO3S

>  <MolWeight> (642)
335.461

>  <Cat> (642)
S0767

>  <Name> (642)
NL-1

>  <Synonyms> (642)
N/A

>  <Target> (642)
Mitochondrial Metabolism

>  <Form> (642)
free base

>  <CAS> (642)
188532-26-5

>  <URL> (642)
http://www.selleckchem.com/products/nl-1.html

$$$$

csChFnd80/03292411102D

 14 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (643)
8244

>  <Formula> (643)
C11H8N2S

>  <MolWeight> (643)
200.25962

>  <Cat> (643)
S0770

>  <Name> (643)
Camalexin

>  <Synonyms> (643)
N/A

>  <Target> (643)
Fungal,ROS

>  <Form> (643)
free base

>  <CAS> (643)
135531-86-1

>  <URL> (643)
http://www.selleckchem.com/products/camalexin.html

$$$$

csChFnd80/03292411102D

 29 33  0  0  0  0  0  0  0  0999 V2000
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  3  7  1  0  0  0  0
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 10 15  1  0  0  0  0
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 15 19  2  0  0  0  0
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 18 21  1  0  0  0  0
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 23 26  1  0  0  0  0
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 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (644)
8289

>  <Formula> (644)
C25H25N3O

>  <MolWeight> (644)
383.4855

>  <Cat> (644)
S3543

>  <Name> (644)
DC-05

>  <Target> (644)
DNA Methyltransferase

>  <Form> (644)
free base

>  <CAS> (644)
890643-16-0

>  <URL> (644)
http://www.selleckchem.com/products/dc-05.html

$$$$

csChFnd80/03292411102D

 23 24  0  0  0  0  0  0  0  0999 V2000
   12.0946    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0946    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3071    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  5  6  1  0  0  0  0
 12 13  1  0  0  0  0
  7 12  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
 15 19  1  0  0  0  0
 18 20  2  0  0  0  0
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 14 19  2  0  0  0  0
  9 14  1  0  0  0  0
  2  5  1  0  0  0  0
 22 23  1  0  0  0  0
  4 22  1  0  0  0  0
M  END
>  <Mol_ID> (645)
8301

>  <Formula> (645)
C15H16N2O5S

>  <MolWeight> (645)
336.36294

>  <Cat> (645)
S6004

>  <Name> (645)
CCI-007

>  <Synonyms> (645)
N/A

>  <Target> (645)
Bcl-2

>  <Form> (645)
free base

>  <CAS> (645)
939228-52-1

>  <URL> (645)
http://www.selleckchem.com/products/cci-007.html

$$$$

csChFnd80/03292411102D

 41 44  0  0  0  0  0  0  0  0999 V2000
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  3  8  2  0  0  0  0
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 38 39  2  0  0  0  0
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M  END
>  <Mol_ID> (646)
8359

>  <Formula> (646)
C31H23Cl7N2O

>  <MolWeight> (646)
687.69812

>  <Cat> (646)
E0483

>  <Name> (646)
Calmidazolium chloride

>  <Synonyms> (646)
R 24571

>  <Target> (646)
ATPase,PDE

>  <Form> (646)
Chloride

>  <CAS> (646)
57265-65-3

>  <URL> (646)
http://www.selleckchem.com/products/calmidazolium-chloride.html

$$$$

csChFnd80/03292411102D

 22 23  0  0  0  0  0  0  0  0999 V2000
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
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M  END
>  <Mol_ID> (647)
8375

>  <Formula> (647)
C18H20O4

>  <MolWeight> (647)
300.349

>  <Cat> (647)
E0531

>  <Name> (647)
TMS

>  <Synonyms> (647)
(E)-2,3',4,5'-tetramethoxystilbene

>  <Target> (647)
P450 (e.g. CYP17)

>  <Form> (647)
free base

>  <CAS> (647)
24144-92-1

>  <URL> (647)
http://www.selleckchem.com/products/tms.html

$$$$

csChFnd80/03292411102D

 29 31  0  0  0  0  0  0  0  0999 V2000
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  7 27  1  6  0  0  0
  3 28  1  1  0  0  0
  2 29  1  1  0  0  0
M  END
>  <Mol_ID> (648)
8394

>  <Formula> (648)
C16H22O11

>  <MolWeight> (648)
390.33928

>  <Cat> (648)
E0671

>  <Name> (648)
Deacetylasperulosidic acid

>  <Target> (648)
Antioxidant,SOD

>  <Form> (648)
free base

>  <CAS> (648)
14259-55-3

>  <URL> (648)
http://www.selleckchem.com/products/deacetylasperulosidic-acid.html

$$$$

csChFnd80/03292411102D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4250    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7000    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
    0.0000    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    4.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    2.1002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    4.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1249    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    4.9003    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  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
 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
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (649)
8400

>  <Formula> (649)
C16H17NO2

>  <MolWeight> (649)
255.31168

>  <Cat> (649)
E0745

>  <Name> (649)
AA147

>  <Target> (649)
Others

>  <Form> (649)
free base

>  <CAS> (649)
393121-74-9

>  <URL> (649)
http://www.selleckchem.com/products/aa147.html

$$$$

csChFnd80/03292411102D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.1890    4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2521    3.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3153    2.2047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    5.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    6.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    7.8822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9909    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0541    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7929    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8562    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  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  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
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (650)
8409

>  <Formula> (650)
C16H11N3

>  <MolWeight> (650)
245.27864

>  <Cat> (650)
E0779

>  <Name> (650)
Paprotrain

>  <Target> (650)
DYRK,Kinesin

>  <Form> (650)
free base

>  <CAS> (650)
57046-73-8

>  <URL> (650)
http://www.selleckchem.com/products/paprotrain.html

$$$$

csChFnd80/03292411102D

 19 20  0  0  0  0  0  0  0  0999 V2000
    5.6170    2.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8960    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7497    0.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802    0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802    1.8580    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1085    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1085    4.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3208    2.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7901    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3259    4.2679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945    4.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541    3.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314    5.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    6.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035    6.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5333    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7457    2.3291    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  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
  3  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 14 17  1  0  0  0  0
 10 11  1  0  0  0  0
  1 10  1  0  0  0  0
 18 19  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
>  <Mol_ID> (651)
8417

>  <Formula> (651)
C13H12ClNO3S

>  <MolWeight> (651)
297.75728

>  <Cat> (651)
E0788

>  <Name> (651)
PfDHODH-IN-2

>  <Target> (651)
Dehydrogenase

>  <Form> (651)
free base

>  <CAS> (651)
425629-94-3

>  <URL> (651)
http://www.selleckchem.com/products/pfdhodh-in-2.html

$$$$

csChFnd80/03292411102D

 32 34  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.8000    0.0000 S   0  0  0  0  0  6  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
    6.7621    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3621    1.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.1000    0.0000 C   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
   12.1242    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1863    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.0360    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7615    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3988    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6111    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6111    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8236    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8236    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 15  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  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
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (652)
8429

>  <Formula> (652)
C23H25N3O4S2

>  <MolWeight> (652)
471.5923

>  <Cat> (652)
E0808

>  <Name> (652)
BI-6C9

>  <Target> (652)
Apoptosis related

>  <Form> (652)
free base

>  <CAS> (652)
791835-21-7

>  <URL> (652)
http://www.selleckchem.com/products/bl-6C9.html

$$$$

csChFnd80/03292411102D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.7999    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
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    7.2745    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9117    2.7999    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.9117    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    2.0999    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    3.6373    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  2  0  0  0  0
  1  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  7 11  1  0  0  0  0
  3  5  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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  1 14  1  0  0  0  0
M  END
>  <Mol_ID> (653)
8452

>  <Formula> (653)
C15H12N2O3

>  <MolWeight> (653)
268.26738

>  <Cat> (653)
E0945

>  <Name> (653)
BIA

>  <Synonyms> (653)
TMBIM6 antagonist BIA

>  <Target> (653)
Akt,Calcium Channel

>  <Form> (653)
free base

>  <CAS> (653)
134271-74-2

>  <URL> (653)
http://www.selleckchem.com/products/bia.html

$$$$

csChFnd80/03292411102D

 20 22  0  0  0  0  0  0  0  0999 V2000
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   12.3813    0.9863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0273    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4195    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2044    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9890    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7738    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1661    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  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
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (654)
8489

>  <Formula> (654)
C15H12ClN3O

>  <MolWeight> (654)
285.72828

>  <Cat> (654)
E1150

>  <Name> (654)
SIRT7 inhibitor 97491

>  <Target> (654)
Sirtuin

>  <Form> (654)
free base

>  <CAS> (654)
1807758-81-1

>  <URL> (654)
http://www.selleckchem.com/products/sirt7-inhibitor-97491.html

$$$$

csChFnd80/03292411102D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.4000    1.4000    0.0000 Mo  0  6  0  0  0  8  0  0  0  0  0  0
    1.4000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
M  END
>  <Mol_ID> (655)
8494

>  <Formula> (655)
MoS4-2

>  <MolWeight> (655)
224.2

>  <Cat> (655)
E1166

>  <Name> (655)
tetrathiomolybdate

>  <Target> (655)
ATPase

>  <Form> (655)
free base

>  <CAS> (655)
16330-92-0

>  <URL> (655)
http://www.selleckchem.com/products/tetrathiomolybdate.html

$$$$

csChFnd80/03292411102D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  2  0  0  0  0
  7 16  2  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (656)
8495

>  <Formula> (656)
C17H12O3

>  <MolWeight> (656)
264.27538

>  <Cat> (656)
E1170

>  <Name> (656)
R162

>  <Target> (656)
Dehydrogenase

>  <Form> (656)
free base

>  <CAS> (656)
64302-87-0

>  <URL> (656)
http://www.selleckchem.com/products/r162.html

$$$$

csChFnd80/03292411102D

 38 41  0  0  0  0  0  0  0  0999 V2000
   11.0624    2.4170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8501    1.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6376    2.4170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8501    0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4252    1.7170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6376    3.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2127    2.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8501    4.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2127    3.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8501    5.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3377    7.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7681    5.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.3923    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.0000    1.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8829    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4524    2.6712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0982    0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6675    1.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4906    1.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5538    2.2863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4141    4.0966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5912    5.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8064    4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1606    6.5081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.3759    5.5218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5530    6.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003    1.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214    2.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    1.2460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4846    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
 31 11  1  6  0  0  0
 32 12  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  2  0  0  0  0
 13 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 23  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 28  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 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 33  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Mol_ID> (657)
8498

>  <Formula> (657)
C24H30N6O6S2

>  <MolWeight> (657)
562.6616

>  <Cat> (657)
E1178

>  <Name> (657)
FHD-286

>  <Target> (657)
ATPase

>  <Form> (657)
free base

>  <CAS> (657)
2671128-05-3

>  <URL> (657)
http://www.selleckchem.com/products/fhd-286.html

$$$$

csChFnd80/03292411102D

 31 33  0  0  0  0  0  0  0  0999 V2000
    9.6165    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3165    4.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7165    4.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6165    3.1751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4165    3.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7165    1.9627    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
    3.6373    9.1000    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
    3.6373   10.5000    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
 22  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
 26  8  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  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
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  1  0  0  0
 20 24  1  6  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 31  1  1  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (658)
8518

>  <Formula> (658)
C22H30O8

>  <MolWeight> (658)
422.4688

>  <Cat> (658)
E2354

>  <Name> (658)
Valepotriate

>  <Target> (658)
Bcl-2,Caspase,Decarboxylase,GABA Receptor

>  <Form> (658)
free base

>  <CAS> (658)
18296-44-1

>  <URL> (658)
http://www.selleckchem.com/products/valepotriate.html

$$$$

csChFnd80/03292411102D

 31 35  0  0  0  0  0  0  0  0999 V2000
    6.0621    6.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (659)
8522

>  <Formula> (659)
C27H27BrN2O

>  <MolWeight> (659)
475.42008

>  <Cat> (659)
E2365

>  <Name> (659)
Glutaminase C-IN-1

>  <Target> (659)
Glutaminase

>  <Form> (659)
free base

>  <CAS> (659)
311795-38-7

>  <URL> (659)
http://www.selleckchem.com/products/glutaminase-c-in-1.html

$$$$

csChFnd80/03292411102D

 13 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (660)
8557

>  <Formula> (660)
C11H8N2

>  <MolWeight> (660)
168.19462

>  <Cat> (660)
E2632

>  <Name> (660)
Norharmane

>  <Synonyms> (660)
Norharman, ¦Â-Carboline

>  <Target> (660)
MAO

>  <Form> (660)
free base

>  <CAS> (660)
244-63-3

>  <URL> (660)
http://www.selleckchem.com/products/norharmane.html

$$$$

csChFnd80/03292411102D

 14 15  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
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  3 14  1  0  0  0  0
M  END
>  <Mol_ID> (661)
8573

>  <Formula> (661)
C9H4Cl2O2S

>  <MolWeight> (661)
247.09786

>  <Cat> (661)
E2663

>  <Name> (661)
BT2

>  <Target> (661)
Bcl-2

>  <Form> (661)
free base

>  <CAS> (661)
34576-94-8

>  <URL> (661)
http://www.selleckchem.com/products/bt2.html

$$$$

csChFnd80/03292411102D

 21 22  0  0  0  0  0  0  0  0999 V2000
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    8.4871    4.2000    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
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  3 16  2  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
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  6  8  1  0  0  0  0
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 18 20  2  0  0  0  0
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M  END
>  <Mol_ID> (662)
8593

>  <Formula> (662)
C16H16O5

>  <MolWeight> (662)
288.29524

>  <Cat> (662)
E2829

>  <Name> (662)
Alkannin

>  <Target> (662)
PKM

>  <Form> (662)
free base

>  <CAS> (662)
517-88-4

>  <URL> (662)
http://www.selleckchem.com/products/alkannin.html

$$$$

csChFnd80/03292411102D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.0623    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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M  END
>  <Mol_ID> (663)
8594

>  <Formula> (663)
C11H8Cl2N2O

>  <MolWeight> (663)
255.10002

>  <Cat> (663)
E2832

>  <Name> (663)
LCS-1

>  <Target> (663)
SOD

>  <Form> (663)
free base

>  <CAS> (663)
41931-13-9

>  <URL> (663)
http://www.selleckchem.com/products/lcs-1.html

$$$$

csChFnd80/03292411102D

 39 34  0  0  0  0  0  0  0  0999 V2000
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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
    4.4684    5.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7921    5.6451    0.0000 C   0  0  2  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
  8 12  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  1  0  0  0
 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
 21 23  1  0  0  0  0
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 22 25  1  0  0  0  0
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 23 27  2  0  0  0  0
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 27 29  1  0  0  0  0
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 30 32  1  0  0  0  0
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 30 37  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  1  1  0  0  0
 34 36  1  0  0  0  0
A   38
.
A   39
.
M  END
>  <Mol_ID> (664)
8643

>  <Formula> (664)
C12H12Mg3O18P2R2

>  <MolWeight> (664)
579.075402

>  <Cat> (664)
E2692

>  <Name> (664)
L-Ascorbic acid 2-phosphate sesquimagnesium salt

>  <Synonyms> (664)
2-Phospho-L-ascorbic acid magnesium

>  <Target> (664)
phosphatase,RUNX

>  <Form> (664)
sesquimagnesium salt

>  <CAS> (664)
113170-55-1

>  <URL> (664)
http://www.selleckchem.com/products/l-ascorbic-acid-2-phosphate-sesquimagnesium-salt.html

$$$$

csChFnd80/03292411102D

 22 24  0  0  0  0  0  0  0  0999 V2000
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    1.2124    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9117    4.1999    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
  4  5  1  0  0  0  0
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  1  6  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  4  2  0  0  0  0
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M  END
>  <Mol_ID> (665)
8654

>  <Formula> (665)
C18H11ClO3

>  <MolWeight> (665)
310.73114

>  <Cat> (665)
E0784

>  <Name> (665)
MAO-B-IN-2

>  <Target> (665)
BChE,MAO

>  <Form> (665)
free base

>  <CAS> (665)
1253978-24-3

>  <URL> (665)
http://www.selleckchem.com/products/mao-b-in-2.html

$$$$

csChFnd80/03292411102D

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 20  4  1  1  0  0  0
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M  END
>  <Mol_ID> (666)
8669

>  <Formula> (666)
C30H26O12

>  <MolWeight> (666)
578.52024

>  <Cat> (666)
S3290

>  <Name> (666)
Procyanidin B2

>  <Synonyms> (666)
PCB2

>  <Target> (666)
NLRP3,PPAR

>  <Form> (666)
free base

>  <CAS> (666)
29106-49-8

>  <URL> (666)
http://www.selleckchem.com/products/procyanidin-b2.html

$$$$

csChFnd80/03292411102D

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M  END
>  <Mol_ID> (667)
8670

>  <Formula> (667)
C32H48O9

>  <MolWeight> (667)
576.71812

>  <Cat> (667)
S6918

>  <Name> (667)
Oleandrin (PBI-05204)

>  <Synonyms> (667)
Foliandrin, Neriolin, Neriostene, Folinerin, Corrigen, Neriol

>  <Target> (667)
ATPase

>  <Form> (667)
free base

>  <CAS> (667)
465-16-7

>  <URL> (667)
http://www.selleckchem.com/products/oleandrin-pbi-05204.html

$$$$

csChFnd80/03292411102D

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M  END
>  <Mol_ID> (668)
8679

>  <Formula> (668)
C47H74O19

>  <MolWeight> (668)
943.07906

>  <Cat> (668)
E0680

>  <Name> (668)
Deslanoside

>  <Synonyms> (668)
Desacetyllanatoside C

>  <Target> (668)
ATPase

>  <Form> (668)
free base

>  <CAS> (668)
17598-65-1

>  <URL> (668)
http://www.selleckchem.com/products/deslanoside.html

$$$$

csChFnd80/03292411102D

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M  END
>  <Mol_ID> (669)
8682

>  <Formula> (669)
C38H34O19

>  <MolWeight> (669)
794.66516

>  <Cat> (669)
E2748

>  <Name> (669)
EGCG Octaacetate

>  <Synonyms> (669)
AcEGCG

>  <Target> (669)
Others

>  <Form> (669)
free base

>  <CAS> (669)
148707-39-5

>  <URL> (669)
http://www.selleckchem.com/products/egcg-octaacetate.html

$$$$

csChFnd80/03292411102D

 39 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (670)
8703

>  <Formula> (670)
C29H28ClF3N4O2

>  <MolWeight> (670)
557.0064296

>  <Cat> (670)
S7739

>  <Name> (670)
Telacebec (Q203)

>  <Synonyms> (670)
IAP6

>  <Target> (670)
Bacterial

>  <Form> (670)
Free base

>  <CAS> (670)
1334719-95-7

>  <URL> (670)
http://www.selleckchem.com/products/telacebec-q203.html

$$$$

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>  <URL> (671)
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 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (673)
8713

>  <Formula> (673)
C30H30Cl2N4O4

>  <MolWeight> (673)
581.4896

>  <Cat> (673)
S8059

>  <Name> (673)
Nutlin-3a

>  <Synonyms> (673)
(-)-Nutlin-3

>  <Target> (673)
Apoptosis related,Autophagy,MDM2/MDMX,p53

>  <Form> (673)
Free base

>  <CAS> (673)
675576-98-4

>  <URL> (673)
http://www.selleckchem.com/products/nutlin-3a.html

$$$$

csChFnd80/03292411102D

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   10.9144    6.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9722    2.7313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2146    3.2175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.8359    3.4605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.7719    4.8762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9845    6.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7719    6.2762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.7742    4.3066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   22.6850    2.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9360    2.3881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
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 31 35  1  0  0  0  0
 32 36  1  6  0  0  0
 32 37  1  0  0  0  0
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 35 37  2  0  0  0  0
 36 39  1  0  0  0  0
 38 40  1  0  0  0  0
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 39 54  1  1  0  0  0
 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 55  1  1  0  0  0
 43 45  1  0  0  0  0
 44 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 47  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 56  1  6  0  0  0
 49 51  1  0  0  0  0
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 51 53  1  0  0  0  0
 51 57  1  1  0  0  0
 52 53  1  0  0  0  0
M  END
>  <Mol_ID> (674)
8717

>  <Formula> (674)
C42H70O11

>  <MolWeight> (674)
750.9986

>  <Cat> (674)
S8129

>  <Name> (674)
Salinomycin (from Streptomyces albus)

>  <Synonyms> (674)
Coxistac, Bio-cox, Procoxacin

>  <Target> (674)
Wnt/beta-catenin

>  <Form> (674)
Free base

>  <CAS> (674)
53003-10-4

>  <URL> (674)
http://www.selleckchem.com/products/salinomycin.html

$$$$

csChFnd80/03292411102D

 28 31  0  0  0  0  0  0  0  0999 V2000
    5.7792    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2041    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542    6.3001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0825    8.6835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    2.3733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130    8.3924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2041    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9916    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7792    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9916    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5667    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1749    7.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1418    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 16  1  0  0  0  0
  3 19  2  0  0  0  0
  4 16  2  0  0  0  0
  4 20  1  0  0  0  0
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  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7 20  1  0  0  0  0
  7 28  1  0  0  0  0
  8 26  2  0  0  0  0
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 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
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 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (675)
8766

>  <Formula> (675)
C20H30N8

>  <MolWeight> (675)
382.5058

>  <Cat> (675)
S0801

>  <Name> (675)
Spastazoline

>  <Synonyms> (675)
N/A

>  <Target> (675)
Others

>  <Form> (675)
Free base

>  <CAS> (675)
2351882-11-4

>  <URL> (675)
http://www.selleckchem.com/products/spastazoline.html

$$$$

csChFnd80/03292411102D

 14 14  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  8 12  1  0  0  0  0
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 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (676)
8778

>  <Formula> (676)
C7H15Cl2N2O2P

>  <MolWeight> (676)
261.085961

>  <Cat> (676)
S1217

>  <Name> (676)
Cyclophosphamide

>  <Synonyms> (676)
NSC 26271,Endoxan, Cytoxan, Neosar, Procytox, Revimmune, Cytophosphane

>  <Target> (676)
DNA/RNA Synthesis

>  <Form> (676)
Free base

>  <CAS> (676)
50-18-0

>  <URL> (676)
http://www.selleckchem.com/products/Clafen.html

$$$$

csChFnd80/03292411102D

 27 30  0  0  0  0  0  0  0  0999 V2000
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  4 18  1  0  0  0  0
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  6 11  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
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  8 16  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 17  2  0  0  0  0
 11 21  2  0  0  0  0
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 13 19  1  0  0  0  0
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M  END
>  <Mol_ID> (677)
8816

>  <Formula> (677)
C23H18N2O2

>  <MolWeight> (677)
354.40122

>  <Cat> (677)
S6036

>  <Name> (677)
ER-000444793

>  <Synonyms> (677)
N/A

>  <Target> (677)
Mitochondrial Metabolism

>  <Form> (677)
Free base

>  <CAS> (677)
792957-74-5

>  <URL> (677)
http://www.selleckchem.com/products/er-000444793.html

$$$$

csChFnd80/03292411102D

 24 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (678)
8821

>  <Formula> (678)
C17H15Cl3N4

>  <MolWeight> (678)
381.6868

>  <Cat> (678)
S6594

>  <Name> (678)
Liarozole dihydrochloride

>  <Target> (678)
P450 (e.g. CYP17)

>  <Form> (678)
Dihydrochloride

>  <CAS> (678)
1883548-96-6

>  <URL> (678)
http://www.selleckchem.com/products/liarozole-dihydrochloride.html

$$$$

csChFnd80/03292411102D

 33 37  0  0  0  0  0  0  0  0999 V2000
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  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
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  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
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  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  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
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
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 28 29  2  0  0  0  0
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 29 31  1  0  0  0  0
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 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (679)
8828

>  <Formula> (679)
C25H23ClN2O3S2

>  <MolWeight> (679)
499.04472

>  <Cat> (679)
S6675

>  <Name> (679)
(R)-GNE-140

>  <Synonyms> (679)
N/A

>  <Target> (679)
Dehydrogenase,LDH

>  <Form> (679)
Free base

>  <CAS> (679)
2003234-63-5

>  <URL> (679)
http://www.selleckchem.com/products/r-gne-140.html

$$$$

csChFnd80/03292411102D

 50 56  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (680)
8865

>  <Formula> (680)
C39H39Cl2N5O4

>  <MolWeight> (680)
712.66406

>  <Cat> (680)
S8758

>  <Name> (680)
VU661013

>  <Synonyms> (680)
N/A

>  <Target> (680)
Bcl-2

>  <Form> (680)
Free base

>  <CAS> (680)
2131184-57-9

>  <URL> (680)
http://www.selleckchem.com/products/vu661013.html

$$$$

csChFnd80/03292411102D

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M  END
>  <Mol_ID> (681)
8878

>  <Formula> (681)
C29H29Cl3FN3O4

>  <MolWeight> (681)
608.9156632

>  <Cat> (681)
S8881

>  <Name> (681)
DS-1001b (DS 1001)

>  <Synonyms> (681)
DS-1001

>  <Target> (681)
Dehydrogenase

>  <Form> (681)
Free base

>  <CAS> (681)
1898207-64-1

>  <URL> (681)
http://www.selleckchem.com/products/ds-1001b.html

$$$$

csChFnd80/03292411102D

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M  END
>  <Mol_ID> (682)
8904

>  <Formula> (682)
C49H58FN9O7S

>  <MolWeight> (682)
936.1043232

>  <Cat> (682)
S9612

>  <Name> (682)
ACBI1

>  <Synonyms> (682)
N/A

>  <Target> (682)
PROTAC

>  <Form> (682)
Free base

>  <CAS> (682)
2375564-55-7

>  <URL> (682)
http://www.selleckchem.com/products/acbi1.html

$$$$

csChFnd80/03292411102D

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C45H48ClN7O8S

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Free base

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2180923-05-9

>  <URL> (683)
http://www.selleckchem.com/products/apg-2575-lisaftoclax.html

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8948

>  <Formula> (684)
C24H19NO7S

>  <MolWeight> (684)
465.47516

>  <Cat> (684)
E0355

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CVT-10216

>  <Target> (684)
Dehydrogenase

>  <Form> (684)
Free base

>  <CAS> (684)
1005334-57-5

>  <URL> (684)
http://www.selleckchem.com/products/cvt-10216.html

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8964

>  <Formula> (685)
C24H34Cl3F3N4S

>  <MolWeight> (685)
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>  <Cat> (685)
E1037

>  <Name> (685)
ZZW-115

>  <Synonyms> (685)
N/A

>  <Target> (685)
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>  <Form> (685)
Free base

>  <CAS> (685)
10122-45-9

>  <URL> (685)
http://www.selleckchem.com/products/zzw-115.html

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>  <Formula> (686)
C25H20Cl2N2O3

>  <MolWeight> (686)
467.3439

>  <Cat> (686)
E1078

>  <Name> (686)
Emvododstat (PTC299)

>  <Target> (686)
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>  <Form> (686)
Free base

>  <CAS> (686)
1256565-36-2

>  <URL> (686)
http://www.selleckchem.com/products/emvododstat-ptc299.html

$$$$

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M  END
>  <Mol_ID> (690)
9047

>  <Formula> (690)
C108H206N52O24

>  <MolWeight> (690)
2617.12524

>  <Cat> (690)
S8187

>  <Name> (690)
ReACp53

>  <Synonyms> (690)
N/A

>  <Target> (690)
p53

>  <Form> (690)
Free base

>  <URL> (690)
http://www.selleckchem.com/products/reacp53.html

$$$$

csChFnd80/03292411102D

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    6.2499    6.2563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.9563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0374    6.9563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3374    8.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  6  0  0  0
  3  4  1  0  0  0  0
  5  6  2  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
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 18 16  1  1  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  6  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (691)
9064

>  <Formula> (691)
C18H24N2O4S

>  <MolWeight> (691)
364.45916

>  <Cat> (691)
S9464

>  <Name> (691)
Tranylcypromine Sulfate

>  <Synonyms> (691)
Parnate

>  <Target> (691)
MAO

>  <Form> (691)
Sulfate

>  <CAS> (691)
13492-01-8

>  <URL> (691)
http://www.selleckchem.com/products/tranylcypromine-sulfate.html

$$$$

csChFnd80/03292411102D

 36 39  0  0  0  0  0  0  0  0999 V2000
    8.3082    6.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5207    7.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7331    6.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9455    7.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7331    4.9655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1579    6.3655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1579    4.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3705    7.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5828    6.3655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3705    8.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585    9.1655    0.0000 O   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
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   18.0076    2.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5923    4.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3705    4.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3705    2.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5828    4.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5828    2.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7953    4.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7953    2.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 18  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  1  1  0  0  0
  6  8  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 21  1  0  0  0  0
 12 28  1  0  0  0  0
 13 30  1  0  0  0  0
 14 34  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  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 24  2  0  0  0  0
 23 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
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 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> (692)
9079

>  <Formula> (692)
C26H20O10

>  <MolWeight> (692)
492.431

>  <Cat> (692)
S0922

>  <Name> (692)
Salvianolic acid C

>  <Synonyms> (692)
N/A

>  <Target> (692)
P450 (e.g. CYP17)

>  <Form> (692)
Free base

>  <CAS> (692)
115841-09-3

>  <URL> (692)
http://www.selleckchem.com/products/salvianolic-acid-c.html

$$$$

csChFnd80/03292411102D

 23 24  0  0  0  0  0  0  0  0999 V2000
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    6.3000    6.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.0374    0.0000 N   0  3  0  0  0  4  0  0  0  0  0  0
    4.9000    3.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    5.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0186    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
>  <Mol_ID> (693)
9122

>  <Formula> (693)
C15H16N2O5S

>  <MolWeight> (693)
336.36294

>  <Cat> (693)
S7770

>  <Name> (693)
1-Methoxy PMS

>  <Synonyms> (693)
1-Methoxy-5-methylphenazinium methyl sulfate

>  <Target> (693)
Hydrotropic Agents

>  <Form> (693)
Free base

>  <CAS> (693)
65162-13-2

>  <URL> (693)
https://www.selleckchem.com/products/1-methoxy-pms-.html

$$$$
5-(2,4-Dihydroxyphenyl)-2,4-dihydro-4-(4-methylphenyl)-3H-1,2,4-triazol-3-one
csChFnd80/03292411102D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1556    9.7717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7757    7.1044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6140    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6156    7.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104    5.8585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104    8.3502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459    6.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1556    7.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9256    8.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  8  2  0  0  0  0
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  3 15  1  0  0  0  0
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  5  6  1  0  0  0  0
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  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
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 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (694)
9628

>  <Formula> (694)
C15H13N3O3

>  <MolWeight> (694)
283.28202

>  <Cat> (694)
S2949

>  <Name> (694)
KPLH1130

>  <Target> (694)
Carbohydrate Metabolism

>  <Form> (694)
Free base

>  <CAS> (694)
906669-07-6

>  <URL> (694)
https://www.selleckchem.com/products/kplh1130.html

$$$$
2-[8-[(2-Benzothiazolylamino)carbonyl]-3,4-dihydro-2(1H)-isoquinolinyl]-5-[3-...
csChFnd80/03292411102D

 47 52  0  0  0  0  0  0  0  0999 V2000
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   23.6705    8.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6673    9.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   10.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4497    7.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6958    6.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6108    8.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1026    6.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0176    9.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2635    8.3235    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 19  1  0  0  0  0
  2 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 13  3  0  0  0  0
 12 47  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 41  2  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 46  2  0  0  0  0
 45 47  2  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Mol_ID> (695)
9642

>  <Formula> (695)
C35H32FN5O4S2

>  <MolWeight> (695)
669.7880832

>  <Cat> (695)
E2926

>  <Name> (695)
A-1155463

>  <Target> (695)
Bcl-2

>  <Form> (695)
Free base

>  <CAS> (695)
1235034-55-5

>  <URL> (695)
https://www.selleckchem.com/products/a--1155463.html

$$$$
Sodium pyruvate
csChFnd80/03292411102D

  7  5  0  0  0  0  0  0  0  0999 V2000
    2.6673    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    5.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  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
M  END
>  <Mol_ID> (696)
9659

>  <Formula> (696)
C3H4NaO3

>  <MolWeight> (696)
111.05183

>  <Cat> (696)
E2902

>  <Name> (696)
Sodium Pyruvate

>  <Synonyms> (696)
Sodium 2-oxopropanoate

>  <Target> (696)
Others

>  <Form> (696)
Sodium

>  <CAS> (696)
113-24-6

>  <URL> (696)
https://www.selleckchem.com/products/sodium-pyruvate.html

$$$$
N-[[4-(1,1-Dimethylethyl)phenyl]methyl]-N-methyl-L-leucyl-N-(1,1-dimethylethy...
csChFnd80/03292411102D

 44 46  0  0  1  0  0  0  0  0999 V2000
    9.3360    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    9.2402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6697   10.0102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023   10.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    9.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023   11.5503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    9.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372   10.0102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0033    7.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685   12.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    9.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372   11.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4385   13.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348   13.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985   10.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045   10.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708   12.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045   11.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708   13.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    4.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0057    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3393    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3393    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0057    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3382    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3382    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6720    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6720    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2  1  1  1  0  0  0
  2  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
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  6  0  0  0
 10 13  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
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 16 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 44  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  2  0  0  0  0
 37 38  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  2  0  0  0  0
 42 44  2  0  0  0  0
 43 44  1  0  0  0  0
M  END
>  <Mol_ID> (697)
9696

>  <Formula> (697)
C38H53N3O3

>  <MolWeight> (697)
599.84572

>  <Cat> (697)
E1368

>  <Name> (697)
PD173212

>  <Synonyms> (697)
Compound 11

>  <Target> (697)
Calcium Channel

>  <Form> (697)
free base

>  <CAS> (697)
217171-01-2

>  <URL> (697)
https://www.selleckchem.com/products/pd173212.html

$$$$
(-)-2-Amino-5-phosphonovaleric acid
csChFnd80/03292411102D

 12 11  0  0  1  0  0  0  0  0999 V2000
    4.0012    3.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    4.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    5.9538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3348    1.3337    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    6.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    6.7238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687    0.5637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1048    2.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    8.2638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  6  0  0  0
  5  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 12  2  0  0  0  0
M  END
>  <Mol_ID> (698)
9723

>  <Formula> (698)
C5H12NO5P

>  <MolWeight> (698)
197.126241

>  <Cat> (698)
E1246

>  <Name> (698)
D-AP5

>  <Target> (698)
NMDAR

>  <Form> (698)
Free base

>  <CAS> (698)
79055-68-8

>  <URL> (698)
https://www.selleckchem.com/products/d-ap5.html

$$$$
3-Thiophenamine, 4-[(4-chlorophenyl)sulfonyl]tetrahydro-N-(2-methylpropyl)-, ...
csChFnd80/03292411102D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.3103    4.0865    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0803    2.7527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5403    5.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2495    5.4491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849    5.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647    7.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091    8.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7851    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9024    0.8382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6451    7.1665    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9766    3.3165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5696    3.9428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8155    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392    2.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3092    1.4646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6440    4.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9778    4.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6440    6.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3115    4.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9778    7.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3115    6.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1 17  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 16  2  0  0  0  0
 10 16  2  0  0  0  0
 11 22  1  0  0  0  0
 12  1  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13  4  1  6  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (699)
9724

>  <Formula> (699)
C14H20ClNO4S2

>  <MolWeight> (699)
365.8959

>  <Cat> (699)
E1220

>  <Name> (699)
CBR-470-1

>  <Target> (699)
phosphoglycerate kinase

>  <Form> (699)
free base

>  <CAS> (699)
2416095-06-0

>  <URL> (699)
https://www.selleckchem.com/products/cbr-470-1.html

$$$$
Lactic acid
csChFnd80/03292411102D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.6673    1.5400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3337    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    3.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
M  END
>  <Mol_ID> (700)
9759

>  <Formula> (700)
C3H6O3

>  <MolWeight> (700)
90.07794

>  <Cat> (700)
E4473

>  <Name> (700)
Lactate

>  <Synonyms> (700)
Lactic acid

>  <Target> (700)
Others

>  <Form> (700)
Acid

>  <CAS> (700)
50-21-5

>  <URL> (700)
https://www.selleckchem.com/products/lactate.html

$$$$
Coenzyme Q1
csChFnd80/03292411102D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.3100    1.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    4.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    1.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    6.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9301    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7001    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2401    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0101    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0101    6.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    6.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 18  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  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (701)
9771

>  <Formula> (701)
C14H18O4

>  <MolWeight> (701)
250.29032

>  <Cat> (701)
E4447

>  <Name> (701)
Coenzyme Q1

>  <Synonyms> (701)
CoQ1

>  <Target> (701)
Others

>  <Form> (701)
coenzyme 

>  <CAS> (701)
727-81-1

>  <URL> (701)
https://www.selleckchem.com/products/coenzyme-q1.html

$$$$
Phenylarsine oxide
csChFnd80/03292411102D

  8  8  0  0  0  0  0  0  0  0999 V2000
    4.6201    1.3337    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    6.1601    1.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3337    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (702)
9795

>  <Formula> (702)
C6H5AsO

>  <MolWeight> (702)
168.0249

>  <Cat> (702)
E4016

>  <Name> (702)
Phenylarsine oxide

>  <Synonyms> (702)
Oxophenylarsine

>  <Target> (702)
phosphatase

>  <Form> (702)
Free base

>  <CAS> (702)
637-03-6

>  <URL> (702)
https://www.selleckchem.com/products/phenylarsine-oxide.html

$$$$
Sodium lactate
csChFnd80/03292411102D

  7  5  0  0  0  0  0  0  0  0999 V2000
    2.6673    3.0800    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3337    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    5.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  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
M  END
>  <Mol_ID> (703)
9800

>  <Formula> (703)
C3H6NaO3

>  <MolWeight> (703)
113.06771

>  <Cat> (703)
E4009

>  <Name> (703)
Sodium DL-lactate solution

>  <Target> (703)
Others

>  <Form> (703)
Salt

>  <CAS> (703)
72-17-3

>  <URL> (703)
https://www.selleckchem.com/products/sodium-dl-lactate-solution.html

$$$$
9-Octadecenoic acid, 2,5-dioxo-3-sulfo-1-pyrrolidinyl ester, sodium salt (1:1)
csChFnd80/03292411102D

 32 31  0  0  0  0  0  0  0  0999 V2000
    6.8342    4.8722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1680    4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5017    4.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1680    2.5621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8354    4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1690    4.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5029    4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8365    4.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1702    4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5039    4.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8377    4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1714    4.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5050    4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8387    4.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1725    4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5062    4.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8399    4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1735    4.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5074    4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8410    4.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7735    6.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4840    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5316    3.7450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6927    5.2766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3706    2.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5005    4.1022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0937    4.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3396    2.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631    3.5841    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8331    2.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4205    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  3  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 28  2  0  0  0  0
 22 29  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 30  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
M  CFW  11 B_NG_STER 3
M  END
>  <Mol_ID> (704)
9812

>  <Formula> (704)
C22H37NNaO7S

>  <MolWeight> (704)
482.58645

>  <Cat> (704)
E2988

>  <Name> (704)
Sulfosuccinimidyl oleate sodium

>  <Target> (704)
Mitophagy

>  <Form> (704)
Sodium 

>  <CAS> (704)
1212012-37-7

>  <URL> (704)
https://www.selleckchem.com/products/sulfosuccinimidyl-oleate-sodium.html

$$$$
2,6-Difluoro-N-[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-...
csChFnd80/03292411102D

 28 30  0  0  0  0  0  0  0  0999 V2000
    5.3347    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273    1.5400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073    1.5400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    4.2071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5425    5.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9160    6.8599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3527    7.9449    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7951    2.6393    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    3.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0751    3.2237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8293    5.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1057    4.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3357    5.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0740    5.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9792    6.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7003    3.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5107    6.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2320    3.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1370    4.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  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  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
 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> (705)
9815

>  <Formula> (705)
C18H12F5N3O2

>  <MolWeight> (705)
397.298796

>  <Cat> (705)
E2984

>  <Name> (705)
GSK-7975A

>  <Target> (705)
Calcium Channel

>  <Form> (705)
Free base

>  <CAS> (705)
1253186-56-9

>  <URL> (705)
https://www.selleckchem.com/products/gsk-7975a.html

$$$$
2-Amino-5-phosphonovaleric acid
csChFnd80/03292411102D

 12 11  0  0  0  0  0  0  0  0999 V2000
    4.0012    3.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    4.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    5.9538    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3348    1.3337    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    6.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    6.7238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687    0.5637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1048    2.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    8.2638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  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 12  2  0  0  0  0
M  END
>  <Mol_ID> (706)
9820

>  <Formula> (706)
C5H12NO5P

>  <MolWeight> (706)
197.126241

>  <Cat> (706)
E2979

>  <Name> (706)
DL-AP5 (2-APV) 

>  <Synonyms> (706)
DL-2-Amino-5-phosphonovaleric acid

>  <Target> (706)
NMDAR

>  <Form> (706)
Free base

>  <CAS> (706)
76326-31-3

>  <URL> (706)
https://www.selleckchem.com/products/dl-ap5-2-apv.html

$$$$
Xanthylium, 3,6-bis(dimethylamino)-9-[2-(ethoxycarbonyl)phenyl]-, perchlorate...
csChFnd80/03292411102D

 36 38  0  0  0  0  0  0  0  0999 V2000
   10.2348   11.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7514   11.3281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7082    9.6136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7413   10.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2579   10.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338   14.6300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336   16.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    5.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347   12.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685   10.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347   13.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011   10.0100    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.6674   12.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011   14.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674   13.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574   12.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2449   12.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3587   14.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3339   13.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4477   15.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9353   14.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1290    1.5400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5890    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6690    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1290    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1290    3.0800    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 27  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 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
 32 33  2  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> (707)
9821

>  <Formula> (707)
C26H27ClN2O7

>  <MolWeight> (707)
514.95478

>  <Cat> (707)
E2978

>  <Name> (707)
TMRE

>  <Synonyms> (707)
Tetramethylrhodamine ethyl ester perchlorate, TMRE perchlorate

>  <Target> (707)
Dyes

>  <Form> (707)
perchlorate  

>  <CAS> (707)
115532-52-0

>  <URL> (707)
https://www.selleckchem.com/products/tmre.html

$$$$
Alexidine dihydrochloride
csChFnd80/03292411102D

 37 35  0  0  0  0  0  0  0  0999 V2000
    4.6200   17.5441    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3900   16.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800   17.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900   18.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300   16.2105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   16.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   20.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000   14.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   16.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400   14.8769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300   13.5432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100   13.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500   13.5432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400   12.2094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200   12.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600   12.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300   10.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700   10.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9400    9.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4800    9.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2500    8.2084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7900    8.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5600    6.8747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5600    9.5421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1000    6.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8700    5.5411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8700    8.2084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4100    5.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1800    4.2074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   27.7200    4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4100    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4900    5.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1800    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0300    5.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8000    6.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 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
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 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
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (708)
9852

>  <Formula> (708)
C26H57ClN10

>  <MolWeight> (708)
545.25078

>  <Cat> (708)
E1780

>  <Name> (708)
Alexidine dihydrochloride

>  <Target> (708)
phosphatase

>  <Form> (708)
dihydrochloride

>  <CAS> (708)
1715-30-6

>  <URL> (708)
https://www.selleckchem.com/products/alexidine-dihydrochloride.html

$$$$
5-Chloro-2-[[(4-fluorophenyl)methyl]sulfonyl]-N-(5-methyl-1,3,4-thiadiazol-2-...
csChFnd80/03292411102D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.6685    3.0801    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985    1.7464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4385    4.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    2.3101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    4.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7700    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.6396    3.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    3.0801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    0.7700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6707    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0776    2.4536    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.8318    4.6116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1081    3.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3381    4.9318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 11  1  0  0  0  0
  2 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 14  1  0  0  0  0
  6 23  1  0  0  0  0
  8 16  1  0  0  0  0
  9 22  1  0  0  0  0
 10 26  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
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <Mol_ID> (709)
9860

>  <Formula> (709)
C15H11ClFN5O3S2

>  <MolWeight> (709)
427.8609432

>  <Cat> (709)
E1735

>  <Name> (709)
PK11007

>  <Target> (709)
p53

>  <Form> (709)
Free base

>  <CAS> (709)
874146-69-7

>  <URL> (709)
https://www.selleckchem.com/products/pk11007.html

$$$$
>  <Mol_ID> (710)
9873

>  <Cat> (710)
E1689

>  <Name> (710)
NADPH tetrasodium salt

>  <Target> (710)
Others

>  <Form> (710)
Tetrasodium salt

>  <CAS> (710)
2646-71-1

>  <URL> (710)
https://www.selleckchem.com/products/nadph-tetrasodium-salt.html

$$$$
7-[(4-Chlorophenyl)[(3-hydroxy-2-pyridinyl)amino]methyl]-8-quinolinol
csChFnd80/03292411102D

 27 30  0  0  0  0  0  0  0  0999 V2000
    5.3900    5.3347    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6200    6.6684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    8.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    9.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    8.0021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.3347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3  7  1  0  0  0  0
  4 23  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (711)
9877

>  <Formula> (711)
C21H16ClN3O2

>  <MolWeight> (711)
377.82364

>  <Cat> (711)
E1661

>  <Name> (711)
Adaptaquin

>  <Target> (711)
HIF

>  <Form> (711)
Free base

>  <CAS> (711)
385786-48-1

>  <URL> (711)
https://www.selleckchem.com/products/adaptaquin.html

$$$$
Fluspirilene
csChFnd80/03292411102D

 35 39  0  0  0  0  0  0  0  0999 V2000
    4.4954    2.0581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5131    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8467    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1804    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5141    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5141    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8489    9.2402    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049    5.2464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3510    3.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745    4.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8445    2.7684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1792    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1792    6.1601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847    6.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293    7.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3202    7.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091    9.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444    9.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5141    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1804    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8479    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1804    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8479    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5141    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8479    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8479    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1816    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1816    9.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5152    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5152    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 24  1  0  0  0  0
  5 30  1  0  0  0  0
  6 29  1  0  0  0  0
  7 35  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
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  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
 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
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (712)
9930

>  <Formula> (712)
C29H31F2N3O

>  <MolWeight> (712)
475.5727464

>  <Cat> (712)
E1410

>  <Name> (712)
Fluspirilene

>  <Synonyms> (712)
R 6218, Redeptin

>  <Target> (712)
Calcium Channel

>  <Form> (712)
free base

>  <CAS> (712)
1841-19-6

>  <URL> (712)
https://www.selleckchem.com/products/fluspirilene.html

$$$$
3-[[5-(1-Azetidinylcarbonyl)-2-pyrazinyl]oxy]-5-[(1S)-2-methoxy-1-methylethox...
csChFnd80/03292411102D

 35 38  0  0  1  0  0  0  0  0999 V2000
    8.4177   10.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0378    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8078    9.3359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8078    6.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4177    5.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1878    4.0011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4177    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7278    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1878    1.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4177    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577   10.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    9.3359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9679    9.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1878    9.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7278    9.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4177    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4978    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1878    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7278    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8777   10.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1077    9.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1077   12.0032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677    9.3359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677   12.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7977   10.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3478    9.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1178    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1178   10.6696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6579    8.0023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6579   10.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4279    9.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877   12.0032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862   13.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987   13.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 17  1  0  0  0  0
  3 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 11 32  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  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  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (713)
9939

>  <Formula> (713)
C24H26N6O5

>  <MolWeight> (713)
478.50044

>  <Cat> (713)
E1353

>  <Name> (713)
AZD1656

>  <Target> (713)
Carbohydrate Metabolism

>  <Form> (713)
free base

>  <CAS> (713)
919783-22-5

>  <URL> (713)
https://www.selleckchem.com/products/azd1656.html

$$$$
N-[(2-Amino-6-fluorophenyl)methyl]-N-[2-(tetrahydro-1,1-dioxido-2H-thiopyran-...
csChFnd80/03292411102D

 31 33  0  0  0  0  0  0  0  0999 V2000
    4.9572    8.1680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1872    6.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1872    9.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4972    8.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6471    6.8343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2672    9.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6641    7.7351    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9187   12.5700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3143    1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8459    1.3706    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1534    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828    1.6926    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0671    8.5117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0671   10.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572    5.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3309    4.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889    5.3396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4752    3.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8091    3.8333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914   10.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300    9.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573   11.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1343    9.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2616   12.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8072    9.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5772   10.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5772    8.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1173   10.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1173    8.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8873    9.5016    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2 15  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  6 26  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 13 31  2  0  0  0  0
 14 31  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (714)
9940

>  <Formula> (714)
C19H22F4N4O3S

>  <MolWeight> (714)
462.4615928

>  <Cat> (714)
E1328

>  <Name> (714)
TP-1454

>  <Target> (714)
PKM

>  <Form> (714)
free base

>  <CAS> (714)
2490276-04-3

>  <URL> (714)
https://www.selleckchem.com/products/tp-1454.html

$$$$
(3S)-1-[(2R)-2-[[4-(2-Chloro-4-fluorophenyl)-2-oxo-2H-1-benzopyran-7-yl]oxy]-...
csChFnd80/03292411102D

 33 36  0  0  1  0  0  0  0  0999 V2000
    0.0000    4.6201    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    9.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3359    8.4701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6695    9.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3359    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6695   10.7801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.0043    9.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0043   10.7801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3381    8.4701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    8.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    8.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    9.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    9.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6686    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6686    8.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0034    8.4701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    9.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0034    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6707    8.4701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3370    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6707    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  5  7  2  0  0  0  0
  5 28  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  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 21  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31  9  1  1  0  0  0
 31 33  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (715)
9952

>  <Formula> (715)
C24H21ClFNO6

>  <MolWeight> (715)
473.8780432

>  <Cat> (715)
E0444

>  <Name> (715)
LDC203974 (IMT1B)

>  <Synonyms> (715)
IMT1B

>  <Target> (715)
DNA/RNA Synthesis

>  <Form> (715)
free base

>  <CAS> (715)
2304621-06-3

>  <URL> (715)
https://www.selleckchem.com/products/ldc203974-imt1b.html

$$$$
N,N-Dimethyl-2-[[4-(2-methylphenyl)-2-oxo-2H-1-benzopyran-7-yl]oxy]propanamide
csChFnd80/03292411102D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    4.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    5.3347    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.5500    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    6.6685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    4.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    1.3336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 19  2  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  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  2  0  0  0  0
 12 21  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 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> (716)
9953

>  <Formula> (716)
C21H21NO4

>  <MolWeight> (716)
351.39574

>  <Cat> (716)
E0443

>  <Name> (716)
LDC195943 (IMT1)

>  <Synonyms> (716)
IMT1

>  <Target> (716)
DNA/RNA Synthesis

>  <Form> (716)
free base

>  <CAS> (716)
2304621-31-4

>  <URL> (716)
https://www.selleckchem.com/products/ldc195943-imt1.html

$$$$
1,1â²-[[(1-Hydroxy-2-oxo-3-piperidinyl)phosphinylidene]bis(oxymethylene)] bis(..ÿÿÿÿÿÿÿd
csChFnd80/03292411102D

 28 28  0  0  0  0  0  0  0  0999 V2000
    7.7000    4.6200    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    6.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    5.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    5.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    5.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    5.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    7.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    7.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    7.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    8.6211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    7.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    8.6211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    5.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    8.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    5.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    7.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    8.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0326    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.0800    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3664    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0336    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3664    0.7700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0336    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1 23  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 21 24  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (717)
9971

>  <Formula> (717)
C17H30NO9P

>  <MolWeight> (717)
423.395161

>  <Cat> (717)
E1028

>  <Name> (717)
POMHEX

>  <Target> (717)
Others

>  <Form> (717)
Free base

>  <CAS> (717)
2004714-34-3

>  <URL> (717)
https://www.selleckchem.com/products/pomhex.html

$$$$
>  <Mol_ID> (718)
9982

>  <Cat> (718)
E2993

>  <Name> (718)
Ruthenium Red

>  <Synonyms> (718)
Ammoniated ruthenium oxychloride

>  <Target> (718)
Calcium Channel

>  <Form> (718)
Chloride salt

>  <CAS> (718)
11103-72-3

>  <URL> (718)
https://www.selleckchem.com/products/ruthenium-red.html

$$$$
>  <Mol_ID> (719)
9985

>  <Cat> (719)
P1079

>  <Name> (719)
Bax inhibitor peptide V5

>  <Target> (719)
Bcl-2

>  <Form> (719)
Free base

>  <CAS> (719)
579492-81-2

>  <URL> (719)
https://www.selleckchem.com/products/Bax-inhibitor-peptide-V5.html

$$$$
