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csChFnd80/08012316332D

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>  <Mol_ID> (1)
13

>  <Formula> (1)
C53H84NO14P

>  <MolWeight> (1)
990.206121

>  <Cat> (1)
S1022

>  <Name> (1)
Ridaforolimus (Deforolimus, MK-8669)

>  <Synonyms> (1)
AP23573

>  <Target> (1)
FKBP,mTOR

>  <Form> (1)
free base

>  <CAS> (1)
572924-54-0

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

$$$$
untitled.cdx
csChFnd80/08012316332D

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M  END
>  <Mol_ID> (2)
21

>  <Formula> (2)
C28H22F3N7O

>  <MolWeight> (2)
529.5157896

>  <Cat> (2)
S1033

>  <Name> (2)
Nilotinib (AMN-107)

>  <Synonyms> (2)
AMN-107

>  <Target> (2)
AMPK,Autophagy,Bcr-Abl

>  <Form> (2)
free base

>  <CAS> (2)
641571-10-0

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

$$$$
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M  END
>  <Mol_ID> (3)
26

>  <Formula> (3)
C19H16N4O3

>  <MolWeight> (3)
348.35534

>  <Cat> (3)
S1038

>  <Name> (3)
PI-103

>  <Synonyms> (3)
N/A

>  <Target> (3)
Apoptosis related,Autophagy,DNA-PK,mTOR,PI3K

>  <Form> (3)
free base

>  <CAS> (3)
371935-74-9

>  <URL> (3)
http://selleckchem.com/products/PI-103.html

$$$$
RAPAMYCIN.cdx
csChFnd80/08012316332D

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>  <Mol_ID> (4)
27

>  <Formula> (4)
C51H79NO13

>  <MolWeight> (4)
914.17186

>  <Cat> (4)
S1039

>  <Name> (4)
Rapamycin (AY-22989)

>  <Synonyms> (4)
Rapamune, Sirolimus, NSC-2260804,AY-22989

>  <Target> (4)
Antineoplastic and Immunosuppressive Antibiotics,Autophagy,mTOR

>  <Form> (4)
free base

>  <CAS> (4)
53123-88-9

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

$$$$
OSU 03012.cdx
csChFnd80/08012316332D

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>  <Mol_ID> (5)
67

>  <Formula> (5)
C26H19F3N4O

>  <MolWeight> (5)
460.4504696

>  <Cat> (5)
S1106

>  <Name> (5)
OSU-03012 (AR-12)

>  <Synonyms> (5)
N/A

>  <Target> (5)
PDPK1

>  <Form> (5)
free base

>  <CAS> (5)
742112-33-0

>  <URL> (5)
http://selleckchem.com/products/OSU-03012.html

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (6)
70

>  <Formula> (6)
C28H39N7O3

>  <MolWeight> (6)
521.65436

>  <Cat> (6)
S1109

>  <Name> (6)
BI 2536

>  <Synonyms> (6)
N/A

>  <Target> (6)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Myc,PLK

>  <Form> (6)
free base

>  <CAS> (6)
755038-02-9

>  <URL> (6)
http://selleckchem.com/products/BI-2536.html

$$$$
Everolimus.cdx
csChFnd80/08012316332D

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M  END
>  <Mol_ID> (7)
74

>  <Formula> (7)
C53H83NO14

>  <MolWeight> (7)
958.22442

>  <Cat> (7)
S1120

>  <Name> (7)
Everolimus (RAD001)

>  <Synonyms> (7)
RAD001,SDZ-RAD, Afinitor

>  <Target> (7)
Apoptosis related,Autophagy,FKBP,mTOR

>  <Form> (7)
free base

>  <CAS> (7)
159351-69-6

>  <URL> (7)
http://selleckchem.com/products/Everolimus(RAD001).html

$$$$
untitled.cdx
csChFnd80/08012316332D

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M  END
>  <Mol_ID> (8)
101

>  <Formula> (8)
C21H20N4

>  <MolWeight> (8)
328.4103

>  <Cat> (8)
S1172

>  <Name> (8)
Serdemetan (JNJ-26854165)

>  <Synonyms> (8)
N/A

>  <Target> (8)
E3 Ligase ,p53

>  <Form> (8)
free base

>  <CAS> (8)
881202-45-5

>  <URL> (8)
http://selleckchem.com/products/JNJ-26854165.html

$$$$
Raltitrexed.cdx
csChFnd80/08012316332D

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>  <Mol_ID> (9)
117

>  <Formula> (9)
C21H22N4O6S

>  <MolWeight> (9)
458.48758

>  <Cat> (9)
S1192

>  <Name> (9)
Raltitrexed

>  <Synonyms> (9)
ZD-1694, ICI-D1694, D1694

>  <Target> (9)
DNA/RNA Synthesis,Thymidylate Synthase

>  <Form> (9)
free base

>  <CAS> (9)
112887-68-0

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

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/08012316332D

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077    7.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    8.6421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.0421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077   10.7421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953   10.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7053    9.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   12.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   10.7397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    7.9445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    3.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.3567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2775    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
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  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
 18 19  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 17  1  0  0  0  0
 24 25  1  1  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 26 32  1  1  0  0  0
 30 33  1  1  0  0  0
 29 34  1  1  0  0  0
 28 35  1  1  0  0  0
 22 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  2  0  0  0  0
 22 40  1  1  0  0  0
M  END
>  <Mol_ID> (10)
124

>  <Formula> (10)
C27H30ClNO11

>  <MolWeight> (10)
579.9802

>  <Cat> (10)
S1208

>  <Name> (10)
Doxorubicin (Adriamycin) HCl

>  <Synonyms> (10)
NSC 123127, DOX, Doxorubicin hydrochloride, Hydroxydaunorubicin HCl,Adriamycin HCl

>  <Target> (10)
ADC Cytotoxin,AMPK,Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,HIV,Mitophagy,Topoisomerase

>  <Form> (10)
Hydrochloride

>  <CAS> (10)
25316-40-9

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

$$$$
Adrucil (Fluorouracil).cdx
csChFnd80/08012316332D

  9  9  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 F   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 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
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  4  7  1  0  0  0  0
  3  8  2  0  0  0  0
  1  9  2  0  0  0  0
M  END
>  <Mol_ID> (11)
125

>  <Formula> (11)
C4H3FN2O2

>  <MolWeight> (11)
130.0772232

>  <Cat> (11)
S1209

>  <Name> (11)
Fluorouracil (5-Fluorouracil, 5-FU)

>  <Synonyms> (11)
NSC 19893,5-Fluorouracil, 5-FU

>  <Target> (11)
Apoptosis related,DNA/RNA Synthesis,HIV,Nucleoside Analog/Antimetabolite,Thymidylate Synthase

>  <Form> (11)
free base

>  <CAS> (11)
51-21-8

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

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/08012316332D

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 N   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 N   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
    4.8624    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    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
    7.2915    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9330    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7870    4.9122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9994    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2119    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621    6.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    2.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6367    4.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5746    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9994    7.0122    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
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 14 21  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 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> (12)
126

>  <Formula> (12)
C20H22N8O5

>  <MolWeight> (12)
454.43928

>  <Cat> (12)
S1210

>  <Name> (12)
Methotrexate (CL-14377)

>  <Synonyms> (12)
NCI-C04671, Amethopterin, CL14377, WR19039, abitrexate

>  <Target> (12)
ADC Cytotoxin,DHFR

>  <Form> (12)
free base

>  <CAS> (12)
59-05-2

>  <URL> (12)
http://selleckchem.com/products/Abitrexate.html

$$$$
Clofarabine.cdx
csChFnd80/08012316332D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.9190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    6.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6540    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5728    2.4595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3957    1.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7272    1.7595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7272    3.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777    2.4595    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1304    1.5069    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
  2 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 12  1  0  0  0  0
 12  7  1  6  0  0  0
 13 17  1  6  0  0  0
 15 18  1  6  0  0  0
 14 19  1  1  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (13)
129

>  <Formula> (13)
C10H11ClFN5O3

>  <MolWeight> (13)
303.6774432

>  <Cat> (13)
S1218

>  <Name> (13)
Clofarabine

>  <Synonyms> (13)
Clolar

>  <Target> (13)
Apoptosis related,Autophagy,DNA/RNA Synthesis,RNR

>  <Form> (13)
free base

>  <CAS> (13)
123318-82-1

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

$$$$
KU-0063794.cdx
csChFnd80/08012316332D

 34 38  0  0  0  0  0  0  0  0999 V2000
    4.8413    6.2903    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   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
    1.2082    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 O   0  0  0  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (14)
134

>  <Formula> (14)
C25H31N5O4

>  <MolWeight> (14)
465.54474

>  <Cat> (14)
S1226

>  <Name> (14)
KU-0063794

>  <Synonyms> (14)
N/A

>  <Target> (14)
mTOR

>  <Form> (14)
free base

>  <CAS> (14)
938440-64-3

>  <URL> (14)
http://selleckchem.com/products/KU-0063794.html

$$$$
2-Methoxyestradiol.cdx
csChFnd80/08012316332D

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M  END
>  <Mol_ID> (15)
138

>  <Formula> (15)
C19H26O3

>  <MolWeight> (15)
302.40794

>  <Cat> (15)
S1233

>  <Name> (15)
2-Methoxyestradiol (2-MeOE2)

>  <Synonyms> (15)
NSC 659853, 2-ME2

>  <Target> (15)
Apoptosis related,Autophagy,HIF,Microtubule Associated

>  <Form> (15)
free base

>  <CAS> (15)
362-07-2

>  <URL> (15)
http://selleckchem.com/products/2-Methoxyestradiol(2ME2).html

$$$$
WYE-354.cdx
csChFnd80/08012316332D

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M  END
>  <Mol_ID> (16)
156

>  <Formula> (16)
C24H29N7O5

>  <MolWeight> (16)
495.53096

>  <Cat> (16)
S1266

>  <Name> (16)
WYE-354

>  <Synonyms> (16)
N/A

>  <Target> (16)
mTOR

>  <Form> (16)
free base

>  <CAS> (16)
1062169-56-5

>  <URL> (16)
http://selleckchem.com/products/WYE-354.html

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/08012316332D

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M  END
>  <Mol_ID> (17)
191

>  <Formula> (17)
C24H25FNNaO4

>  <MolWeight> (17)
433.4477732

>  <Cat> (17)
S1909

>  <Name> (17)
Fluvastatin (XU-62-320) Sodium

>  <Synonyms> (17)
Vastin,XU-62-320

>  <Target> (17)
HMG-CoA Reductase

>  <Form> (17)
Sodium

>  <CAS> (17)
93957-55-2

>  <URL> (17)
http://selleckchem.com/products/Fluvastatin-Sodium(Lescol).html

$$$$
resveratrol.cdx
csChFnd80/08012316332D

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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (18)
249

>  <Formula> (18)
C14H12O3

>  <MolWeight> (18)
228.24328

>  <Cat> (18)
S1396

>  <Name> (18)
Resveratrol (SRT501)

>  <Synonyms> (18)
trans-Resveratrol,SRT501

>  <Target> (18)
AMPK,Apoptosis related,Autophagy,COX,ERK,I¦ÊB/IKK,JNK,Lipoxygenase,Mitophagy,Sirtuin,Src,STAT

>  <Form> (18)
free base

>  <CAS> (18)
501-36-0

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

$$$$
Ranolazine dihydrochloride.cdx
csChFnd80/08012316332D

 33 33  0  0  0  0  0  0  0  0999 V2000
    4.1915    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8246    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6121    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8203    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0286    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0286    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6617    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8699    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.0823    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2948    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2948    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0823    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8699    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7196    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7196    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2990    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0878    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6878    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (19)
263

>  <Formula> (19)
C24H35Cl2N3O4

>  <MolWeight> (19)
500.4584

>  <Cat> (19)
S1425

>  <Name> (19)
Ranolazine 2HCl

>  <Synonyms> (19)
RS-43285,RS 43285-193,Ranexa, renolazine,Ranolazine dihydrochloride

>  <Target> (19)
Calcium Channel

>  <Form> (19)
Dihydrochloride

>  <CAS> (19)
95635-56-6

>  <URL> (19)
http://selleckchem.com/products/Ranolazine-dihydrochloride.html

$$$$
Topiramate.cdx
csChFnd80/08012316332D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.7240    3.0357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4240    1.8233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8240    1.8233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5240    3.0357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8240    4.2481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139    4.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7608    0.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0397    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8934    2.7446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3920    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4021    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8615    3.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480    4.6511    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1956    4.2900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480    6.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480    3.2511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3546    2.7446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872    0.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382    2.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  3  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  1  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
  1 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (20)
269

>  <Formula> (20)
C12H21NO8S

>  <MolWeight> (20)
339.36204

>  <Cat> (20)
S1438

>  <Name> (20)
Topiramate

>  <Synonyms> (20)
MCN 4853, RWJ 17021

>  <Target> (20)
Carbonic Anhydrase

>  <Form> (20)
free base

>  <CAS> (20)
97240-79-4

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

$$$$
FG-4592.cdx
csChFnd80/08012316332D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.8455    6.2976    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
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2976    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
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2976    0.0000 N   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
   10.8993    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  3 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 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
 17 19  2  0  0  0  0
  9 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
M  END
>  <Mol_ID> (21)
284

>  <Formula> (21)
C19H16N2O5

>  <MolWeight> (21)
352.34074

>  <Cat> (21)
S1007

>  <Name> (21)
Roxadustat (FG-4592)

>  <Synonyms> (21)
ASP1517

>  <Target> (21)
Ferroptosis,HIF

>  <Form> (21)
free base

>  <CAS> (21)
808118-40-3

>  <URL> (21)
http://selleckchem.com/products/fg-4592.html

$$$$
P529.cdx
csChFnd80/08012316332D

 30 33  0  0  0  0  0  0  0  0999 V2000
    2.8000    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1024    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5073    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2097    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5073    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1024    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4024    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1024    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6146    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3171    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6146    6.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2097    6.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3171    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7219    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4244    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7219    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3146    7.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8244    3.6415    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.5244    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5244    4.8540    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
  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
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 15  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 20  1  0  0  0  0
 21 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (22)
314

>  <Formula> (22)
C24H22O6

>  <MolWeight> (22)
406.42788

>  <Cat> (22)
S2238

>  <Name> (22)
Palomid 529 (P529)

>  <Synonyms> (22)
SG 00529

>  <Target> (22)
mTOR

>  <Form> (22)
free base

>  <CAS> (22)
914913-88-5

>  <URL> (22)
http://selleckchem.com/products/Palomid-529-P529.html

$$$$
XL-765.cdx
csChFnd80/08012316332D

 43 47  0  0  0  0  0  0  0  0999 V2000
    2.8000    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.0538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    4.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3927    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (23)
315

>  <Formula> (23)
C31H29N5O6S

>  <MolWeight> (23)
599.65686

>  <Cat> (23)
S1523

>  <Name> (23)
Voxtalisib (XL765) Analogue

>  <Synonyms> (23)
SAR245409

>  <Target> (23)
mTOR,PI3K

>  <Form> (23)
free base

>  <CAS> (23)
1349796-36-6

>  <URL> (23)
http://selleckchem.com/products/XL765(SAR245409).html

$$$$
AZD 8055.cdx
csChFnd80/08012316332D

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M  END
>  <Mol_ID> (24)
336

>  <Formula> (24)
C25H31N5O4

>  <MolWeight> (24)
465.54474

>  <Cat> (24)
S1555

>  <Name> (24)
AZD8055

>  <Synonyms> (24)
N/A

>  <Target> (24)
Apoptosis related,Autophagy,mTOR

>  <Form> (24)
free base

>  <CAS> (24)
1009298-09-2

>  <URL> (24)
http://selleckchem.com/products/AZD8055.html

$$$$
PHT-427.cdx
csChFnd80/08012316332D

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M  END
>  <Mol_ID> (25)
338

>  <Formula> (25)
C20H31N3O2S2

>  <MolWeight> (25)
409.60904

>  <Cat> (25)
S1556

>  <Name> (25)
PHT-427

>  <Synonyms> (25)
CS-0223

>  <Target> (25)
Akt,PDPK1

>  <Form> (25)
free base

>  <CAS> (25)
1191951-57-1

>  <URL> (25)
http://selleckchem.com/products/PHT-427.html

$$$$
LOTRIMIN (clotrimazole).cdx
csChFnd80/08012316332D

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  2  3  1  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  8  1  0  0  0  0
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
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M  END
>  <Mol_ID> (26)
360

>  <Formula> (26)
C22H17ClN2

>  <MolWeight> (26)
344.83678

>  <Cat> (26)
S1606

>  <Name> (26)
Clotrimazole

>  <Synonyms> (26)
BAY b 5097, FB 5097

>  <Target> (26)
Antineoplastic and Immunosuppressive Antibiotics,Fungal

>  <Form> (26)
free base

>  <CAS> (26)
23593-75-1

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

$$$$
SULLA (sulfameter).cdx
csChFnd80/08012316332D

 19 20  0  0  0  0  0  0  0  0999 V2000
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    3.6331    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.9100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1496    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2496    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496    3.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1496    3.1224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6447    1.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3423    3.1182    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
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (27)
368

>  <Formula> (27)
C11H12N4O3S

>  <MolWeight> (27)
280.30298

>  <Cat> (27)
S1618

>  <Name> (27)
Sulfameter

>  <Synonyms> (27)
N/A

>  <Target> (27)
Bacterial

>  <Form> (27)
free base

>  <CAS> (27)
651-06-9

>  <URL> (27)
http://selleckchem.com/products/Sulfameter(Bayrena).html

$$$$
ALINIA (nitazoxanide).cdx
csChFnd80/08012316332D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2040    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5325    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7693    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3999    4.1899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3368    5.7555    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5167    6.8842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3852    5.9938    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (28)
374

>  <Formula> (28)
C12H9N3O5S

>  <MolWeight> (28)
307.28196

>  <Cat> (28)
S1627

>  <Name> (28)
Nitazoxanide (NSC 697855)

>  <Synonyms> (28)
NTZ, NSC 697855

>  <Target> (28)
Autophagy,Influenza Virus,mTOR,Serotonin Transporter

>  <Form> (28)
free base

>  <CAS> (28)
55981-09-4

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

$$$$
ALLI (orlistat).cdx
csChFnd80/08012316332D

 35 35  0  0  0  0  0  0  0  0999 V2000
    7.0267    6.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    5.3121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4316    5.3121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4316    6.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    7.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4216    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    4.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7739    4.6845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1362    6.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4885    6.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8508    7.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2031    8.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5655    9.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9178    9.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2801   11.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6324   11.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9948   12.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3471   13.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7094   14.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7638    3.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1161    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4785    5.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1061    3.0669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4015    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3914    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7437    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4583    3.4293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4483    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8006    2.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  1  0  0  0
  2  7  1  6  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
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 13 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 28  1  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
>  <Mol_ID> (29)
376

>  <Formula> (29)
C29H53NO5

>  <MolWeight> (29)
495.73482

>  <Cat> (29)
S1629

>  <Name> (29)
Orlistat (Ro 18-0647)

>  <Synonyms> (29)
Tetrahydrolipstatin,Ro 18-0647

>  <Target> (29)
Apoptosis related,Fatty Acid Synthase,Lipase

>  <Form> (29)
free base

>  <CAS> (29)
96829-58-2

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

$$$$
METHOCARBAMOL (methocarbamol).cdx
csChFnd80/08012316332D

 17 17  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.0122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    7.0122    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
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (30)
438

>  <Formula> (30)
C11H15NO5

>  <MolWeight> (30)
241.2405

>  <Cat> (30)
S1736

>  <Name> (30)
Methocarbamol

>  <Synonyms> (30)
AHR 85

>  <Target> (30)
Carbonic Anhydrase

>  <Form> (30)
free base

>  <CAS> (30)
532-03-6

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

$$$$
Pitavastatin calcium.cdx
csChFnd80/08012316332D

 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> (31)
445

>  <Formula> (31)
C50H46CaF2N2O8

>  <MolWeight> (31)
880.9836464

>  <Cat> (31)
S1759

>  <Name> (31)
Pitavastatin (NK-104) calcium

>  <Synonyms> (31)
NK-104, P-872441, itavastatin, nisvastatin

>  <Target> (31)
Apoptosis related,Autophagy,COVID-19,HMG-CoA Reductase,Mitophagy

>  <Form> (31)
Calcium salt

>  <CAS> (31)
147526-32-7

>  <URL> (31)
http://selleckchem.com/products/Pitavastatin-calcium(Livalo).html

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/08012316332D

 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> (32)
460

>  <Formula> (32)
C25H38O5

>  <MolWeight> (32)
418.56622

>  <Cat> (32)
S1792

>  <Name> (32)
Simvastatin (MK 733)

>  <Synonyms> (32)
MK-0733, MK 733

>  <Target> (32)
Apoptosis related,Autophagy,Ferroptosis,HMG-CoA Reductase,Mitophagy

>  <Form> (32)
free base

>  <CAS> (32)
79902-63-9

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

$$$$
RANEXA (ranolazine).cdx
csChFnd80/08012316332D

 31 33  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
    1.2124    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (33)
463

>  <Formula> (33)
C24H33N3O4

>  <MolWeight> (33)
427.53652

>  <Cat> (33)
S1799

>  <Name> (33)
Ranolazine

>  <Synonyms> (33)
CVT 303, RS 43285-003

>  <Target> (33)
Calcium Channel

>  <Form> (33)
Free Base

>  <CAS> (33)
95635-55-5

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

$$$$
clemastine fumarate.cdx
csChFnd80/08012316332D

 32 33  0  0  0  0  0  0  0  0999 V2000
    8.2569    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2569    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    6.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    6.4325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8404    4.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9368    4.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0386    2.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    5.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547    6.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672    7.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7754    6.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836    7.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918    6.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    7.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672    8.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918    5.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
  8 17  1  1  0  0  0
  8 18  1  6  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 13 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  2  0  0  0  0
 29 32  2  0  0  0  0
M  END
>  <Mol_ID> (34)
476

>  <Formula> (34)
C25H30ClNO5

>  <MolWeight> (34)
459.9624

>  <Cat> (34)
S1847

>  <Name> (34)
Clemastine (HS-592) fumarate

>  <Synonyms> (34)
HS-592 fumarate, Meclastine fumarate

>  <Target> (34)
Autophagy,Histamine Receptor,mTOR

>  <Form> (34)
Fumarate

>  <CAS> (34)
14976-57-9

>  <URL> (34)
http://selleckchem.com/products/Clemastine-Fumarate.html

$$$$
LANIAZID (isoniazid).cdx
csChFnd80/08012316332D

 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
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M  END
>  <Mol_ID> (35)
479

>  <Formula> (35)
C6H7N3O

>  <MolWeight> (35)
137.13928

>  <Cat> (35)
S1937

>  <Name> (35)
Isoniazid

>  <Synonyms> (35)
N/A

>  <Target> (35)
Fatty Acid Synthase

>  <Form> (35)
free base

>  <CAS> (35)
54-85-3

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

$$$$
Metformin hydrochloride.cdx
csChFnd80/08012316332D

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M  END
>  <Mol_ID> (36)
483

>  <Formula> (36)
C4H12ClN5

>  <MolWeight> (36)
165.62458

>  <Cat> (36)
S1950

>  <Name> (36)
Metformin HCl

>  <Synonyms> (36)
1,1-Dimethylbiguanide HCl

>  <Target> (36)
Autophagy,Carbohydrate Metabolism,JNK,Mitophagy,p38 MAPK

>  <Form> (36)
Hydrochloride

>  <CAS> (36)
1115-70-4

>  <URL> (36)
http://selleckchem.com/products/Metformin-hydrochloride(Glucophage).html

$$$$
pyrimethamine.cdx
csChFnd80/08012316332D

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M  END
>  <Mol_ID> (37)
496

>  <Formula> (37)
C12H13ClN4

>  <MolWeight> (37)
248.71142

>  <Cat> (37)
S2006

>  <Name> (37)
Pyrimethamine

>  <Synonyms> (37)
RP 4753

>  <Target> (37)
DHFR

>  <Form> (37)
free base

>  <CAS> (37)
58-14-0

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

$$$$
Tanshinone IIA.cdx
csChFnd80/08012316332D

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M  END
>  <Mol_ID> (38)
506

>  <Formula> (38)
C19H18O3

>  <MolWeight> (38)
294.34442

>  <Cat> (38)
S2365

>  <Name> (38)
Tanshinone IIA

>  <Synonyms> (38)
Tanshinone B

>  <Target> (38)
Lipase

>  <Form> (38)
free base

>  <CAS> (38)
568-72-9

>  <URL> (38)
http://selleckchem.com/products/Tanshinone-IIA(Tanshinone-B).html

$$$$

csChFnd80/08012316332D

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>  <Mol_ID> (39)
551

>  <Formula> (39)
C32H29F3N6O6

>  <MolWeight> (39)
650.6044696

>  <Cat> (39)
S2749

>  <Name> (39)
BGT226 (NVP-BGT226) maleate

>  <Synonyms> (39)
N/A

>  <Target> (39)
mTOR,PI3K

>  <Form> (39)
maleate

>  <CAS> (39)
1245537-68-1

>  <URL> (39)
http://selleckchem.com/products/nvp-bgt226.html

$$$$
BX-795.cdx
csChFnd80/08012316332D

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M  END
>  <Mol_ID> (40)
560

>  <Formula> (40)
C23H26IN7O2S

>  <MolWeight> (40)
591.46771

>  <Cat> (40)
S1274

>  <Name> (40)
BX-795

>  <Synonyms> (40)
N/A

>  <Target> (40)
Autophagy,I¦ÊB/IKK,PDPK1,TBK1

>  <Form> (40)
free base

>  <CAS> (40)
702675-74-9

>  <URL> (40)
http://selleckchem.com/products/bx-795.html

$$$$
BX-912.cdx
csChFnd80/08012316332D

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M  END
>  <Mol_ID> (41)
561

>  <Formula> (41)
C20H23BrN8O

>  <MolWeight> (41)
471.35362

>  <Cat> (41)
S1275

>  <Name> (41)
BX-912

>  <Synonyms> (41)
N/A

>  <Target> (41)
PDK

>  <Form> (41)
free base

>  <CAS> (41)
702674-56-4

>  <URL> (41)
http://selleckchem.com/products/bx-912.html

$$$$
CPI-613.cdx
csChFnd80/08012316332D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (42)
577

>  <Formula> (42)
C22H28O2S2

>  <MolWeight> (42)
388.58652

>  <Cat> (42)
S2776

>  <Name> (42)
Devimistat (CPI-613)

>  <Synonyms> (42)
N/A

>  <Target> (42)
Apoptosis related,Dehydrogenase

>  <Form> (42)
free base

>  <CAS> (42)
95809-78-2

>  <URL> (42)
http://selleckchem.com/products/cpi-613.html

$$$$
RITA (NSC 652287).cdx
csChFnd80/08012316332D

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>  <Mol_ID> (43)
581

>  <Formula> (43)
C14H12O3S2

>  <MolWeight> (43)
292.37328

>  <Cat> (43)
S2781

>  <Name> (43)
RITA (NSC 652287)

>  <Synonyms> (43)
N/A

>  <Target> (43)
E3 Ligase ,p53

>  <Form> (43)
free base

>  <CAS> (43)
213261-59-7

>  <URL> (43)
http://selleckchem.com/products/rita-nsc-652287.html

$$$$
AZD2014.cdx
csChFnd80/08012316332D

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>  <Mol_ID> (44)
582

>  <Formula> (44)
C25H30N6O3

>  <MolWeight> (44)
462.5441

>  <Cat> (44)
S2783

>  <Name> (44)
Vistusertib (AZD2014)

>  <Synonyms> (44)
N/A

>  <Target> (44)
Apoptosis related,Autophagy,mTOR

>  <Form> (44)
free base

>  <CAS> (44)
1009298-59-2

>  <URL> (44)
http://selleckchem.com/products/azd2014.html

$$$$
Torin 2.cdx
csChFnd80/08012316332D

 32 36  0  0  0  0  0  0  0  0999 V2000
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    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  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  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  2  0  0  0  0
  2 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 18 22  1  0  0  0  0
  1 16  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 30 32  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
>  <Mol_ID> (45)
612

>  <Formula> (45)
C24H15F3N4O

>  <MolWeight> (45)
432.3973096

>  <Cat> (45)
S2817

>  <Name> (45)
Torin 2

>  <Synonyms> (45)
N/A

>  <Target> (45)
Apoptosis related,ATM/ATR,Autophagy,DNA-PK,mTOR

>  <Form> (45)
free base

>  <CAS> (45)
1223001-51-1

>  <URL> (45)
http://selleckchem.com/products/torin-2.html

$$$$
Pravastatin sodium.cdx
csChFnd80/08012316332D

 32 32  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8371    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7364    6.3024    0.0000 Na  0  3  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
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
  2 11  1  1  0  0  0
  5 12  1  1  0  0  0
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 10 14  1  1  0  0  0
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 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 23 31  1  6  0  0  0
 25 32  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (46)
617

>  <Formula> (46)
C23H35NaO7

>  <MolWeight> (46)
446.50957

>  <Cat> (46)
S3036

>  <Name> (46)
Pravastatin sodium

>  <Synonyms> (46)
CS-514 Sodium

>  <Target> (46)
HMG-CoA Reductase

>  <Form> (46)
sodium

>  <CAS> (46)
81131-70-6

>  <URL> (46)
http://selleckchem.com/products/pravastatin-pravachol.html

$$$$
Salidroside.cdx
csChFnd80/08012316332D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8413    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  3  8  1  1  0  0  0
  5  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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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
  4 20  1  6  0  0  0
  7 21  1  0  0  0  0
M  END
>  <Mol_ID> (47)
624

>  <Formula> (47)
C14H20O7

>  <MolWeight> (47)
300.3044

>  <Cat> (47)
S2396

>  <Name> (47)
Salidroside

>  <Synonyms> (47)
Rhodioloside

>  <Target> (47)
Mitophagy,mTOR,PREP

>  <Form> (47)
free base

>  <CAS> (47)
10338-51-9

>  <URL> (47)
http://selleckchem.com/products/Salidroside-Rhodioloside.html

$$$$
PP442.cdx
csChFnd80/08012316332D

 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
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    3.7564    2.3636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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  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
 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
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (48)
680

>  <Formula> (48)
C16H16N6O

>  <MolWeight> (48)
308.33784

>  <Cat> (48)
S2218

>  <Name> (48)
Torkinib (PP242)

>  <Synonyms> (48)
N/A

>  <Target> (48)
Apoptosis related,Autophagy,Mitophagy,mTOR

>  <Form> (48)
free base

>  <CAS> (48)
1092351-67-1

>  <URL> (48)
http://selleckchem.com/products/PP242.html

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/08012316332D

 33 36  0  0  0  0  0  0  0  0999 V2000
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    8.4702    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 14 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 22 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
>  <Mol_ID> (49)
683

>  <Formula> (49)
C22H18O11

>  <MolWeight> (49)
458.37172

>  <Cat> (49)
S2250

>  <Name> (49)
(-)-Epigallocatechin Gallate

>  <Synonyms> (49)
EGCG

>  <Target> (49)
DNA Methyltransferase,EGFR,Fatty Acid Synthase,HER2,Telomerase

>  <Form> (49)
free base

>  <CAS> (49)
989-51-5

>  <URL> (49)
http://selleckchem.com/products/(-)-Epigallocatechin-gallate.html

$$$$
Kaempferol.cdx
csChFnd80/08012316332D

 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> (50)
729

>  <Formula> (50)
C15H10O6

>  <MolWeight> (50)
286.2363

>  <Cat> (50)
S2314

>  <Name> (50)
Kaempferol (NSC 407289)

>  <Synonyms> (50)
Robigenin

>  <Target> (50)
Estrogen/progestogen Receptor,Fatty Acid Synthase

>  <Form> (50)
free base

>  <CAS> (50)
520-18-3

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

$$$$
Parthenolide.cdx
csChFnd80/08012316332D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.4240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  1  0  0  0
  5 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (51)
749

>  <Formula> (51)
C15H20O3

>  <MolWeight> (51)
248.3175

>  <Cat> (51)
S2341

>  <Name> (51)
(-)-Parthenolide

>  <Synonyms> (51)
N/A

>  <Target> (51)
HDAC,MDM2/MDMX,NF-¦ÊB,p53

>  <Form> (51)
free base

>  <CAS> (51)
20554-84-1

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

$$$$
Chrysophanic acid.cdx
csChFnd80/08012316332D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  3 15  1  0  0  0  0
 10 16  2  0  0  0  0
  7 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (52)
763

>  <Formula> (52)
C15H10O4

>  <MolWeight> (52)
254.2375

>  <Cat> (52)
S2406

>  <Name> (52)
Chrysophanic Acid

>  <Synonyms> (52)
Chrysophanol

>  <Target> (52)
EGFR,mTOR

>  <Form> (52)
free base

>  <CAS> (52)
481-74-3

>  <URL> (52)
http://selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

$$$$
GSK2126458.cdx
csChFnd80/08012316332D

 36 40  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    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    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
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   10.9119    7.0000    0.0000 N   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    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.4249   11.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 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 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
 17 26  1  0  0  0  0
 21 26  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
 20 28  1  0  0  0  0
 14 23  1  0  0  0  0
 33 34  1  0  0  0  0
 11 33  1  0  0  0  0
 10 12  1  0  0  0  0
  4 35  1  0  0  0  0
  2 36  1  0  0  0  0
M  END
>  <Mol_ID> (53)
803

>  <Formula> (53)
C25H17F2N5O3S

>  <MolWeight> (53)
505.4959864

>  <Cat> (53)
S2658

>  <Name> (53)
Omipalisib (GSK2126458)

>  <Synonyms> (53)
GSK458

>  <Target> (53)
Autophagy,mTOR,PI3K

>  <Form> (53)
free base

>  <CAS> (53)
1086062-66-9

>  <URL> (53)
http://selleckchem.com/products/gsk2126458.html

$$$$
Phenformin hydrochloride.cdx
csChFnd80/08012316332D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0024    0.0000 N   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
   10.9204    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6404    1.4195    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (54)
841

>  <Formula> (54)
C10H16ClN5

>  <MolWeight> (54)
241.72054

>  <Cat> (54)
S2542

>  <Name> (54)
Phenformin (NSC-756501) HCl

>  <Synonyms> (54)
Phenethylbiguanide HCl

>  <Target> (54)
AMPK

>  <Form> (54)
Hydrochloride

>  <CAS> (54)
834-28-6

>  <URL> (54)
http://selleckchem.com/products/Phenformin-hydrochloride.html

$$$$
OSI-027.cdx
csChFnd80/08012316332D

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>  <Mol_ID> (55)
846

>  <Formula> (55)
C21H22N6O3

>  <MolWeight> (55)
406.43778

>  <Cat> (55)
S2624

>  <Name> (55)
OSI-027

>  <Synonyms> (55)
ASP4786, CERC 006, AEVI-006

>  <Target> (55)
Autophagy,mTOR

>  <Form> (55)
free base

>  <CAS> (55)
936890-98-1

>  <URL> (55)
http://selleckchem.com/products/OSI027.html

$$$$
PP121.cdx
csChFnd80/08012316332D

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>  <Mol_ID> (56)
847

>  <Formula> (56)
C17H17N7

>  <MolWeight> (56)
319.36378

>  <Cat> (56)
S2622

>  <Name> (56)
PP121

>  <Synonyms> (56)
N/A

>  <Target> (56)
Bcr-Abl,DNA-PK,mTOR,PDGFR,Src,VEGFR

>  <Form> (56)
free base

>  <CAS> (56)
1092788-83-4

>  <URL> (56)
http://selleckchem.com/products/PP121.html

$$$$
WAY-600.cdx
csChFnd80/08012316332D

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M  END
>  <Mol_ID> (57)
883

>  <Formula> (57)
C28H30N8O

>  <MolWeight> (57)
494.5908

>  <Cat> (57)
S2689

>  <Name> (57)
WAY-600

>  <Synonyms> (57)
N/A

>  <Target> (57)
mTOR

>  <Form> (57)
free base

>  <CAS> (57)
1062159-35-6

>  <URL> (57)
http://selleckchem.com/products/way-600.html

$$$$
WYE125132.cdx
csChFnd80/08012316332D

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M  END
>  <Mol_ID> (58)
884

>  <Formula> (58)
C27H33N7O4

>  <MolWeight> (58)
519.59542

>  <Cat> (58)
S2661

>  <Name> (58)
WYE-125132 (WYE-132)

>  <Synonyms> (58)
N/A

>  <Target> (58)
mTOR

>  <Form> (58)
free base

>  <CAS> (58)
1144068-46-1

>  <URL> (58)
http://selleckchem.com/products/wye-125132.html

$$$$
937174-76-0.cdx
csChFnd80/08012316332D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (59)
892

>  <Formula> (59)
C21H27N7O3

>  <MolWeight> (59)
425.48418

>  <Cat> (59)
S1113

>  <Name> (59)
GSK690693

>  <Synonyms> (59)
N/A

>  <Target> (59)
Akt,AMPK,Autophagy,DAPK,PKA,PKC,STING,ULK

>  <Form> (59)
free base

>  <CAS> (59)
937174-76-0

>  <URL> (59)
http://selleckchem.com/products/GSK690693.html

$$$$
Curcumin.cdx
csChFnd80/08012316332D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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M  END
>  <Mol_ID> (60)
895

>  <Formula> (60)
C21H20O6

>  <MolWeight> (60)
368.3799

>  <Cat> (60)
S1848

>  <Name> (60)
Curcumin

>  <Synonyms> (60)
Diferuloylmethane, Natural Yellow 3, Turmeric yellow

>  <Target> (60)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Ferroptosis,HCV,HDAC,Histone Acetyltransferase,HIV,Influenza Virus,NF-¦ÊB,Nrf2

>  <Form> (60)
free base

>  <CAS> (60)
458-37-7

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

$$$$
Dimethyl Fumarate.cdx
csChFnd80/08012316332D

 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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  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (61)
899

>  <Formula> (61)
C6H8O4

>  <MolWeight> (61)
144.12532

>  <Cat> (61)
S2586

>  <Name> (61)
Dimethyl Fumarate

>  <Synonyms> (61)
DMF,Tecfidera,BG-12

>  <Target> (61)
Nrf2

>  <Form> (61)
free base

>  <CAS> (61)
624-49-7

>  <URL> (61)
http://selleckchem.com/products/dimethyl-Fumarate.html

$$$$
Clinofbrate.cdx
csChFnd80/08012316332D

 34 36  0  0  0  0  0  0  0  0999 V2000
    6.9425    6.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (62)
900

>  <Formula> (62)
C28H36O6

>  <MolWeight> (62)
468.58184

>  <Cat> (62)
S2664

>  <Name> (62)
Clinofibrate

>  <Synonyms> (62)
N/A

>  <Target> (62)
HMG-CoA Reductase

>  <Form> (62)
free base

>  <CAS> (62)
30299-08-2

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

$$$$
A769662.cdx
csChFnd80/08012316332D

 26 29  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (63)
910

>  <Formula> (63)
C20H12N2O3S

>  <MolWeight> (63)
360.38588

>  <Cat> (63)
S2697

>  <Name> (63)
A-769662

>  <Synonyms> (63)
N/A

>  <Target> (63)
AMPK,Fatty Acid Synthase

>  <Form> (63)
free base

>  <CAS> (63)
844499-71-4

>  <URL> (63)
http://selleckchem.com/products/a-769662.html

$$$$
GDC 0980.cdx
csChFnd80/08012316332D

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M  END
>  <Mol_ID> (64)
922

>  <Formula> (64)
C23H30N8O3S

>  <MolWeight> (64)
498.6011

>  <Cat> (64)
S2696

>  <Name> (64)
Apitolisib (GDC-0980)

>  <Synonyms> (64)
RG7422, GNE 390

>  <Target> (64)
Apoptosis related,Autophagy,mTOR,PI3K

>  <Form> (64)
free base

>  <CAS> (64)
1032754-93-0

>  <URL> (64)
http://selleckchem.com/products/GDC-0980-RG7422.html

$$$$
INK 128.cdx
csChFnd80/08012316332D

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M  END
>  <Mol_ID> (65)
934

>  <Formula> (65)
C15H15N7O

>  <MolWeight> (65)
309.3259

>  <Cat> (65)
S2811

>  <Name> (65)
Sapanisertib (MLN0128)

>  <Synonyms> (65)
INK 128,TAK-228

>  <Target> (65)
mTOR

>  <Form> (65)
free base

>  <CAS> (65)
1224844-38-5

>  <URL> (65)
http://selleckchem.com/products/ink128.html

$$$$
PF-04691502.cdx
csChFnd80/08012316332D

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>  <Mol_ID> (66)
946

>  <Formula> (66)
C22H27N5O4

>  <MolWeight> (66)
425.48088

>  <Cat> (66)
S2743

>  <Name> (66)
PF-04691502

>  <Synonyms> (66)
PF4691502

>  <Target> (66)
Akt,Apoptosis related,mTOR,PI3K

>  <Form> (66)
free base

>  <CAS> (66)
1013101-36-4

>  <URL> (66)
http://selleckchem.com/products/pf-04691502.html

$$$$
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csChFnd80/08012316332D

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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  8  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (67)
964

>  <Formula> (67)
C22H18N2

>  <MolWeight> (67)
310.39172

>  <Cat> (67)
S1854

>  <Name> (67)
Bifonazole

>  <Synonyms> (67)
Bay h 4502,(¡À)-bifonazole

>  <Target> (67)
Fungal

>  <Form> (67)
free base

>  <CAS> (67)
60628-96-8

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

$$$$
Lonidamine.cdx
csChFnd80/08012316332D

 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> (68)
977

>  <Formula> (68)
C15H10Cl2N2O2

>  <MolWeight> (68)
321.1581

>  <Cat> (68)
S2610

>  <Name> (68)
Lonidamine (AF-1890)

>  <Synonyms> (68)
Diclondazolic Acid, DICA

>  <Target> (68)
Carbohydrate Metabolism,Others

>  <Form> (68)
free base

>  <CAS> (68)
50264-69-2

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

$$$$
Paeoniflorin.cdx
csChFnd80/08012316332D

 36 41  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.0593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    2.6593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.9593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.6593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    4.0593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    4.7593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.7569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.1569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    6.8569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9709    8.2263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.6543    6.7106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2237    7.9895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1833    8.9263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5884    8.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6644    5.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331    5.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8668    6.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0954    4.4133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4430    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8041    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8141    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1765    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5288    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5187    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1564    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086    9.5786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4295    5.0387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5664    8.0260    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
  1  7  1  1  0  0  0
  3  8  1  1  0  0  0
  5  9  1  1  0  0  0
  2 10  1  6  0  0  0
  4 11  1  6  0  0  0
  7 12  1  0  0  0  0
 13  9  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 13  1  0  0  0  0
 14 24  1  1  0  0  0
 18 25  1  1  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  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 15 34  1  1  0  0  0
 27 35  2  0  0  0  0
 17 36  1  6  0  0  0
 19 36  1  6  0  0  0
M  END
>  <Mol_ID> (69)
994

>  <Formula> (69)
C23H28O11

>  <MolWeight> (69)
480.46182

>  <Cat> (69)
S2410

>  <Name> (69)
Paeoniflorin (NSC 178886)

>  <Synonyms> (69)
NSC 178886,Peoniflorin

>  <Target> (69)
COX,HIF

>  <Form> (69)
free base

>  <CAS> (69)
23180-57-6

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

$$$$
Tioxolone.cdx
csChFnd80/08012316332D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 S   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (70)
1018

>  <Formula> (70)
C7H4O3S

>  <MolWeight> (70)
168.16986

>  <Cat> (70)
S2603

>  <Name> (70)
Tioxolone

>  <Synonyms> (70)
Thioxolone

>  <Target> (70)
Carbonic Anhydrase

>  <Form> (70)
free base

>  <CAS> (70)
4991-65-5

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

$$$$
Brinzolamide.cdx
csChFnd80/08012316332D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.3834    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5958    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048    6.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430    5.1368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6282    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    8.8406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047    3.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046    1.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2332    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  8 10  1  0  0  0  0
  1 14  2  0  0  0  0
  1 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  0  0  0  0
  2 16  1  0  0  0  0
 22 23  1  0  0  0  0
 21 22  1  0  0  0  0
  4 21  1  1  0  0  0
M  END
>  <Mol_ID> (71)
1036

>  <Formula> (71)
C12H21N3O5S3

>  <MolWeight> (71)
383.50724

>  <Cat> (71)
S3178

>  <Name> (71)
Brinzolamide

>  <Synonyms> (71)
AL-4862

>  <Target> (71)
Carbonic Anhydrase

>  <Form> (71)
free base

>  <CAS> (71)
138890-62-7

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

$$$$
U-104.cdx
csChFnd80/08012316332D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    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
    8.4870    0.7000    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
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  5  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  5  1  0  0  0  0
  3 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  3  1  0  0  0  0
 14 17  1  0  0  0  0
  9 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
M  END
>  <Mol_ID> (72)
1096

>  <Formula> (72)
C13H12FN3O3S

>  <MolWeight> (72)
309.3160832

>  <Cat> (72)
S2866

>  <Name> (72)
U-104

>  <Synonyms> (72)
MST-104, NSC 213841, SLC-0111, WBI-5111

>  <Target> (72)
Carbonic Anhydrase

>  <Form> (72)
free base

>  <CAS> (72)
178606-66-1

>  <URL> (72)
http://selleckchem.com/products/u-104.html

$$$$
IOX2.cdx
csChFnd80/08012316332D

 26 28  0  0  0  0  0  0  0  0999 V2000
    9.6995    6.3000    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
    8.4871    7.0000    0.0000 C   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
   10.9119    7.0000    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
    6.0622    8.4000    0.0000 O   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
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  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
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 13 14  2  0  0  0  0
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  8 17  1  0  0  0  0
 12 17  2  0  0  0  0
 19 20  1  0  0  0  0
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 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 18 19  1  0  0  0  0
  8 18  1  0  0  0  0
  9 25  2  0  0  0  0
 11 26  1  0  0  0  0
  6 10  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <Mol_ID> (73)
1143

>  <Formula> (73)
C19H16N2O5

>  <MolWeight> (73)
352.34074

>  <Cat> (73)
S2919

>  <Name> (73)
IOX2

>  <Synonyms> (73)
JICL38

>  <Target> (73)
HIF

>  <Form> (73)
free base

>  <CAS> (73)
931398-72-0

>  <URL> (73)
http://selleckchem.com/products/iox2.html

$$$$
Linezolid.cdx
csChFnd80/08012316332D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    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    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6827    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9404    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5651    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    3.5024    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
  2 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  3  0  0  0  0
 15 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 15  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
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  6  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 30 35  2  0  0  0  0
M  END
>  <Mol_ID> (74)
1163

>  <Formula> (74)
C23H23N7O5

>  <MolWeight> (74)
477.47262

>  <Cat> (74)
S1497

>  <Name> (74)
Pralatrexate (NSC 754230)

>  <Synonyms> (74)
NSC 754230

>  <Target> (74)
Apoptosis related,DHFR

>  <Form> (74)
free base

>  <CAS> (74)
146464-95-1

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

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/08012316332D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
    9.6827    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
  5 13  1  1  0  0  0
 10 14  1  1  0  0  0
  9 15  1  1  0  0  0
 14 16  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 17  1  0  0  0  0
 24 28  2  0  0  0  0
 26 29  1  1  0  0  0
 20 30  1  1  0  0  0
 17 16  1  6  0  0  0
M  END
>  <Mol_ID> (75)
1179

>  <Formula> (75)
C24H36O5

>  <MolWeight> (75)
404.53964

>  <Cat> (75)
S2061

>  <Name> (75)
Lovastatin (MK-803)

>  <Synonyms> (75)
Mevinolin,Mevacor

>  <Target> (75)
Autophagy,HMG-CoA Reductase

>  <Form> (75)
free base

>  <CAS> (75)
75330-75-5

>  <URL> (75)
http://selleckchem.com/products/lovastatin-mevacor.html

$$$$
Atorvastatin calcium.cdx
csChFnd80/08012316332D

 83 88  0  0  0  0  0  0  0  0999 V2000
   19.4186    4.8013    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   18.7029    6.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7909    7.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5719    9.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6598    9.9061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4408   11.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5288   12.1698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3098   13.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3978   14.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1788   15.8163    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.7048   13.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8358   11.6681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9668    9.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3506    7.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5881    5.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4692    4.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7762    5.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8489    8.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4662    8.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7299    9.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1901    5.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4901    7.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4901    4.6638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0901    4.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3901    5.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9902    5.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2902    4.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9902    3.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3901    3.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1068    3.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9503    4.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7546    3.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3922    1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3822    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7344    1.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0968    2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8770    3.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0511    2.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2985    3.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3718    4.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1976    5.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4726    2.3133    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8632    6.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9512    7.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7322    9.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8202    9.9061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6012   11.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6891   12.1698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4701   13.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5581   14.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391   15.8163    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    7.9961   11.6681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5109    7.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (76)
1187

>  <Formula> (76)
C66H68CaF2N4O10

>  <MolWeight> (76)
1155.3417264

>  <Cat> (76)
S2077

>  <Name> (76)
Atorvastatin Calcium

>  <Synonyms> (76)
N/A

>  <Target> (76)
Apoptosis related,Autophagy,HMG-CoA Reductase

>  <Form> (76)
Calcium

>  <CAS> (76)
134523-03-8

>  <URL> (76)
http://selleckchem.com/products/atorvastatin-calcium-lipitor.html

$$$$
Pifithrin-¦Á.cdx
csChFnd80/08012316332D

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M  END
>  <Mol_ID> (77)
1229

>  <Formula> (77)
C16H19BrN2OS

>  <MolWeight> (77)
367.30386

>  <Cat> (77)
S2929

>  <Name> (77)
Pifithrin-¦Á (PFT¦Á) HBr

>  <Synonyms> (77)
Pifithrin-¦Á hydrobromide

>  <Target> (77)
AhR,Autophagy,p53

>  <Form> (77)
HBr

>  <CAS> (77)
63208-82-2

>  <URL> (77)
http://selleckchem.com/products/pifithrin-alpha.html

$$$$
aicar.cdx
csChFnd80/08012316332D

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M  END
>  <Mol_ID> (78)
1239

>  <Formula> (78)
C9H14N4O5

>  <MolWeight> (78)
258.23126

>  <Cat> (78)
S1802

>  <Name> (78)
AICAR (Acadesine)

>  <Synonyms> (78)
NSC105823, AICA Riboside

>  <Target> (78)
AMPK,Mitophagy

>  <Form> (78)
free base

>  <CAS> (78)
2627-69-2

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

$$$$
methazolamide.cdx
csChFnd80/08012316332D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.9448    1.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (79)
1263

>  <Formula> (79)
C5H8N4O3S2

>  <MolWeight> (79)
236.27202

>  <Cat> (79)
S4039

>  <Name> (79)
Methazolamide

>  <Synonyms> (79)
CL 8490

>  <Target> (79)
Carbonic Anhydrase

>  <Form> (79)
free base

>  <CAS> (79)
554-57-4

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

$$$$
JZL184.cdx
csChFnd80/08012316332D

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>  <Mol_ID> (80)
1267

>  <Formula> (80)
C27H24N2O9

>  <MolWeight> (80)
520.48746

>  <Cat> (80)
S4904

>  <Name> (80)
JZL184

>  <Synonyms> (80)
N/A

>  <Target> (80)
Lipase

>  <Form> (80)
free base

>  <CAS> (80)
1101854-58-3

>  <URL> (80)
http://selleckchem.com/products/jzl184.html

$$$$
mevastatin.cdx
csChFnd80/08012316332D

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M  END
>  <Mol_ID> (81)
1415

>  <Formula> (81)
C23H34O5

>  <MolWeight> (81)
390.51306

>  <Cat> (81)
S4223

>  <Name> (81)
Mevastatin

>  <Synonyms> (81)
ML-236B,Compactin

>  <Target> (81)
HMG-CoA Reductase

>  <Form> (81)
free base

>  <CAS> (81)
73573-88-3

>  <URL> (81)
http://selleckchem.com/products/mevastatin.html

$$$$
Pifithrin-¦Ì.cdx
csChFnd80/08012316332D

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M  END
>  <Mol_ID> (82)
1443

>  <Formula> (82)
C8H7NO2S

>  <MolWeight> (82)
181.21168

>  <Cat> (82)
S2930

>  <Name> (82)
Pifithrin-¦Ì

>  <Synonyms> (82)
NSC 303580, PFT¦Ì, 2-Phenylethynesulfonamide

>  <Target> (82)
Autophagy,HSP (HSP90),p53

>  <Form> (82)
free base

>  <CAS> (82)
64984-31-2

>  <URL> (82)
http://selleckchem.com/products/pifithrin-u.html

$$$$
Tenovin-6 HCl.cdx
csChFnd80/08012316332D

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    6.0706    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (83)
1477

>  <Formula> (83)
C25H35ClN4O2S

>  <MolWeight> (83)
491.089

>  <Cat> (83)
S4900

>  <Name> (83)
Tenovin-6

>  <Synonyms> (83)
N/A

>  <Target> (83)
Dehydrogenase,p53,Sirtuin

>  <Form> (83)
free base

>  <CAS> (83)
1011557-82-6

>  <URL> (83)
http://selleckchem.com/products/tenovin-6.html

$$$$
PROGRAF (tacrolimus).cdx
csChFnd80/08012316332D

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 29 33  1  0  0  0  0
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 37 38  1  0  0  0  0
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 40 35  1  0  0  0  0
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 14 43  1  6  0  0  0
 19 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 26 47  1  6  0  0  0
 47 48  1  0  0  0  0
 32 49  1  1  0  0  0
 49 50  1  0  0  0  0
 33 51  2  0  0  0  0
 34 52  2  0  0  0  0
 29 53  1  1  0  0  0
 30 54  1  1  0  0  0
 27 55  1  1  0  0  0
 36 56  1  1  0  0  0
 56 41  1  0  0  0  0
 56 57  2  0  0  0  0
 24 58  1  6  0  0  0
M  END
>  <Mol_ID> (84)
1509

>  <Formula> (84)
C44H69NO12

>  <MolWeight> (84)
804.01816

>  <Cat> (84)
S5003

>  <Name> (84)
Tacrolimus (FK506)

>  <Synonyms> (84)
FK506, FR900506, Fujimycin, Prograf

>  <Target> (84)
Autophagy,FKBP,phosphatase

>  <Form> (84)
free base

>  <CAS> (84)
104987-11-3

>  <URL> (84)
http://selleckchem.com/products/FK-506-(Tacrolimus).html

$$$$
Rosuvastatin calcium.cdx
csChFnd80/08012316332D

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    2.6124    4.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    2.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.4581    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4581    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2457    7.7146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.2457    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0333    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.8208    9.1146    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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 62 65  1  0  0  0  0
 48 66  1  6  0  0  0
M  END
>  <Mol_ID> (85)
1510

>  <Formula> (85)
C44H54CaF2N6O12S2

>  <MolWeight> (85)
1001.1373664

>  <Cat> (85)
S2169

>  <Name> (85)
Rosuvastatin (ZD4522) calcium

>  <Synonyms> (85)
ZD4522 calcium

>  <Target> (85)
COVID-19,HMG-CoA Reductase

>  <Form> (85)
Calcium salt

>  <CAS> (85)
147098-20-2

>  <URL> (85)
http://selleckchem.com/products/Rosuvastatin-calcium(Crestor).html

$$$$
Temsirolimus.cdx
csChFnd80/08012316332D

 73 76  0  0  0  0  0  0  0  0999 V2000
   10.5798   10.2237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4144   10.9995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5035   12.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3348   13.1731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1584   10.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242   14.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2499   15.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8943   13.3173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0710   12.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494   12.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  1  0  0  0  0
 29 28  1  1  0  0  0
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 55 72  1  0  0  0  0
 64 72  1  0  0  0  0
 72 73  1  6  0  0  0
M  END
>  <Mol_ID> (86)
1512

>  <Formula> (86)
C56H87NO16

>  <MolWeight> (86)
1030.28708

>  <Cat> (86)
S1044

>  <Name> (86)
Temsirolimus (CCI-779)

>  <Synonyms> (86)
NSC 683864,CCI-779

>  <Target> (86)
Apoptosis related,Autophagy,mTOR

>  <Form> (86)
free base

>  <CAS> (86)
162635-04-3

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

$$$$
Acetazolamide.cdx
csChFnd80/08012316332D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.7037    1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    0.9301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9689    1.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290    3.0883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    3.0806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3027    1.3338    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3746    1.3069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7281    2.6676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8774    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6365    0.9085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291    2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127    3.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (87)
1540

>  <Formula> (87)
C4H6N4O3S2

>  <MolWeight> (87)
222.24544

>  <Cat> (87)
S4506

>  <Name> (87)
Acetazolamide

>  <Synonyms> (87)
Diamox

>  <Target> (87)
Carbonic Anhydrase

>  <Form> (87)
free base

>  <CAS> (87)
59-66-5

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

$$$$
Aminoguanidine (hydrochloride).cdx
csChFnd80/08012316332D

  6  4  0  0  0  0  0  0  0  0999 V2000
    2.4247    0.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.5235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.1238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547    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
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (88)
1566

>  <Formula> (88)
CH7ClN4

>  <MolWeight> (88)
110.54608

>  <Cat> (88)
S4548

>  <Name> (88)
Aminoguanidine hydrochloride

>  <Synonyms> (88)
Pimagedine, Guanyl hydrazine, Hydrazinecarboximidamide, Imino semicarbazide, Monoaminoguanidine

>  <Target> (88)
NOS

>  <Form> (88)
hydrochloride

>  <CAS> (88)
1937-19-5

>  <URL> (88)
http://selleckchem.com/products/aminoguanidine-hydrochloride.html

$$$$
Danthron.cdx
csChFnd80/08012316332D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4399    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
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  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
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 11 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (89)
1568

>  <Formula> (89)
C14H8O4

>  <MolWeight> (89)
240.21092

>  <Cat> (89)
S4561

>  <Name> (89)
Danthron

>  <Synonyms> (89)
chrysazin, Antrapurol

>  <Target> (89)
AMPK

>  <Form> (89)
free base

>  <CAS> (89)
117-10-2

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

$$$$
S4576 Sulfabenzamide.cdx
csChFnd80/08012316332D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6356    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474    2.8040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    3.5037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5472    1.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479    4.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    2.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    1.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    4.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7065    5.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
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 10 12  1  0  0  0  0
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 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
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 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> (90)
1599

>  <Formula> (90)
C13H12N2O3S

>  <MolWeight> (90)
276.31098

>  <Cat> (90)
S4576

>  <Name> (90)
Sulfabenzamide

>  <Synonyms> (90)
Sultrin, N-Sulfanilylbenzamide

>  <Target> (90)
Bacterial

>  <Form> (90)
free base

>  <CAS> (90)
127-71-9

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

$$$$
S4725 Benzenesulfonamide.cdx
csChFnd80/08012316332D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (91)
1679

>  <Formula> (91)
C6H7NO2S

>  <MolWeight> (91)
157.19028

>  <Cat> (91)
S4725

>  <Name> (91)
Benzenesulfonamide

>  <Synonyms> (91)
Benzenesulphonamide, Benzosulfonamide, Phenyl sulfonamide, Benzene sulfonamide

>  <Target> (91)
Carbonic Anhydrase

>  <Form> (91)
free base

>  <CAS> (91)
98-10-2

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

$$$$
S3697 Mafenide hydrochloride.cdx
csChFnd80/08012316332D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8376    3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192    3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440    3.9451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    1.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128    3.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504    4.6554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336    5.1514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7543    2.7387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    1.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  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
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (92)
1721

>  <Formula> (92)
C7H11ClN2O2S

>  <MolWeight> (92)
222.69244

>  <Cat> (92)
S3697

>  <Name> (92)
Mafenide hydrochloride

>  <Synonyms> (92)
4-Aminomethylbenzenesulfonamide hydrochloride

>  <Target> (92)
Carbonic Anhydrase

>  <Form> (92)
hydrochloride

>  <CAS> (92)
138-37-4

>  <URL> (92)
http://selleckchem.com/products/mafenide-hydrochloride.html

$$$$
S3641 Osalmid.cdx
csChFnd80/08012316332D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    2.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    4.2043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    0.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    2.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    4.2130    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  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (93)
1774

>  <Formula> (93)
C13H11NO3

>  <MolWeight> (93)
229.23134

>  <Cat> (93)
S3641

>  <Name> (93)
Osalmid

>  <Synonyms> (93)
N/A

>  <Target> (93)
DNA/RNA Synthesis,RNR

>  <Form> (93)
free base

>  <CAS> (93)
526-18-1

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

$$$$
S3647 Mafenide (Acetate).cdx
csChFnd80/08012316332D

 16 15  0  0  0  0  0  0  0  0999 V2000
    4.8448    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300    2.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548    2.8169    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2648    3.5211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3506    4.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7590    1.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
M  END
>  <Mol_ID> (94)
1776

>  <Formula> (94)
C9H14N2O4S

>  <MolWeight> (94)
246.28346

>  <Cat> (94)
S3647

>  <Name> (94)
Mafenide Acetate

>  <Synonyms> (94)
N/A

>  <Target> (94)
Carbonic Anhydrase

>  <Form> (94)
acetate

>  <CAS> (94)
13009-99-9

>  <URL> (94)
http://selleckchem.com/products/mafenide-acetate.html

$$$$
Rotenone.cdx
csChFnd80/08012316332D

 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
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    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
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  1  2  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  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
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 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
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 22 23  1  0  0  0  0
 13 24  1  0  0  0  0
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 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> (95)
1820

>  <Formula> (95)
C23H22O6

>  <MolWeight> (95)
394.41718

>  <Cat> (95)
S2348

>  <Name> (95)
Rotenone (Barbasco)

>  <Synonyms> (95)
Barbasco, Dactinol, Paraderil, Rotenon, Rotocide

>  <Target> (95)
Apoptosis related,Mitochondrial Metabolism,Mitophagy,NADPH-oxidase,ROS

>  <Form> (95)
free base

>  <CAS> (95)
83-79-4

>  <URL> (95)
http://selleckchem.com/products/rotenone-barbasco.html

$$$$
S3784 Obacunone.cdx
csChFnd80/08012316332D

 35 40  0  0  0  0  0  0  0  0999 V2000
    8.1413    4.1628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    3.4726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3566    3.4726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1413    5.5723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1413    2.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    4.1870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5716    4.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3566    6.2674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    6.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1413    6.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    3.4920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7113    5.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    1.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1851    1.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5716    5.5481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8305    3.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3566    7.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    2.0824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4073    4.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2727    8.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5085    8.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4073    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415    4.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    9.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0953    9.7865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.7970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9344    4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    4.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    0.6824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  5  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  6  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  6  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
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 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  2 31  1  1  0  0  0
 12 32  1  1  0  0  0
 19 33  1  6  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
>  <Mol_ID> (96)
1884

>  <Formula> (96)
C26H30O7

>  <MolWeight> (96)
454.5122

>  <Cat> (96)
S3784

>  <Name> (96)
Obacunone (AI3-37934)

>  <Synonyms> (96)
CCRIS 8657

>  <Target> (96)
Aromatase,Nrf2

>  <Form> (96)
free base

>  <CAS> (96)
751-03-1

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

$$$$
S3804 Alpha-Mangostin.cdx
csChFnd80/08012316332D

 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
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    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
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    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
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   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
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 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> (97)
1926

>  <Formula> (97)
C24H26O6

>  <MolWeight> (97)
410.45964

>  <Cat> (97)
S3804

>  <Name> (97)
Alpha-Mangostin

>  <Synonyms> (97)
N/A

>  <Target> (97)
Dehydrogenase,STING

>  <Form> (97)
free base

>  <CAS> (97)
6147-11-1

>  <URL> (97)
http://selleckchem.com/products/alpha-mangostin.html

$$$$
S3808 Mangiferin.cdx
csChFnd80/08012316332D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4961    4.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4961    5.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    3.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1031    5.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1392    3.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1377    6.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6572    4.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    2.1158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3637    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3281    5.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    3.5195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6432    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0895    1.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5691    3.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5682    6.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    2.1114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2015    4.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    1.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
 13  7  1  1  0  0  0
  7 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 11  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 19 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  1  0  0  0
 22 28  1  1  0  0  0
 22 26  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (98)
1928

>  <Formula> (98)
C19H18O11

>  <MolWeight> (98)
422.33962

>  <Cat> (98)
S3808

>  <Name> (98)
Mangiferin

>  <Synonyms> (98)
Alpizarin, Chinomin, Hedysarid

>  <Target> (98)
NF-¦ÊB,Nrf2

>  <Form> (98)
free base

>  <CAS> (98)
4773-96-0

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

$$$$
S3931 Ginsenoside Rd.cdx
csChFnd80/08012316332D

 69 75  0  0  0  0  0  0  0  0999 V2000
   13.4161    8.4662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5923    7.7521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1667    7.7521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4161    9.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8733    8.4662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5923    6.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923    8.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    6.2925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9275    8.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    9.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923   10.6190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8733    9.8628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2069    8.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8733    7.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4161    5.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9275    5.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093    7.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923   11.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2069   10.3669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0472    9.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093    6.2925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5156    4.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918    4.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6164   11.6691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2819    6.3058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6796   13.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9818   11.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3984   12.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    5.6032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2819    7.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8896   13.7749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9793   10.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    4.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490    6.3052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0598    8.4162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0995   13.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8896   15.1720    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2815   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8515    3.5016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8490    7.7050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6349    5.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3095   13.7749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0995   15.8706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6796   15.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2792   10.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    4.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8515    2.1016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6313    8.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402   10.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3095   15.1720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5194   13.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0995   17.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6758   10.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9010    9.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    3.5013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6389    1.4015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0649    1.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5194   15.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7294   13.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    2.1009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2142    4.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    1.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4161    7.2271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    4.9484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8733   11.3015    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 67  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 15  1  0  0  0  0
  8 68  1  6  0  0  0
  9 17  1  0  0  0  0
 11 18  1  1  0  0  0
 11 12  1  0  0  0  0
 12 19  1  0  0  0  0
 12 69  1  1  0  0  0
 13 20  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 22  1  0  0  0  0
 19 25  1  0  0  0  0
 19 20  1  1  0  0  0
 26 21  1  1  0  0  0
 25 27  1  1  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 32 27  1  1  0  0  0
 28 33  1  0  0  0  0
 30 34  1  6  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 33 39  1  0  0  0  0
 40 34  1  1  0  0  0
 35 41  1  0  0  0  0
 35 42  1  1  0  0  0
 36 43  1  1  0  0  0
 36 41  1  0  0  0  0
 37 44  1  0  0  0  0
 38 45  1  0  0  0  0
 38 46  1  6  0  0  0
 39 47  2  0  0  0  0
 40 48  1  0  0  0  0
 40 49  1  0  0  0  0
 41 50  1  6  0  0  0
 43 51  1  0  0  0  0
 44 52  1  0  0  0  0
 44 53  1  1  0  0  0
 45 54  1  1  0  0  0
 45 52  1  0  0  0  0
 47 55  1  0  0  0  0
 47 56  1  0  0  0  0
 48 57  1  0  0  0  0
 49 58  1  0  0  0  0
 49 59  1  6  0  0  0
 52 60  1  6  0  0  0
 53 61  1  0  0  0  0
 57 62  1  0  0  0  0
 57 63  1  1  0  0  0
 58 64  1  1  0  0  0
 58 62  1  0  0  0  0
 62 65  1  6  0  0  0
 63 66  1  0  0  0  0
 22 21  1  1  0  0  0
M  END
>  <Mol_ID> (99)
1947

>  <Formula> (99)
C48H82O18

>  <MolWeight> (99)
947.15388

>  <Cat> (99)
S3931

>  <Name> (99)
Ginsenoside Rd

>  <Synonyms> (99)
Panaxoside Rd, Sanchinoside Rd

>  <Target> (99)
Calcium Channel,COX,NF-¦ÊB,NOS,P450 (e.g. CYP17)

>  <Form> (99)
free base

>  <CAS> (99)
52705-93-8

>  <URL> (99)
http://selleckchem.com/products/ginsenoside-rd.html

$$$$
S4754 Betulin.cdx
csChFnd80/08012316332D

 36 40  0  0  0  0  0  0  0  0999 V2000
    8.4282    6.1017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2409    5.3920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6594    5.4113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7228    7.4919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2602    3.9825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0340    6.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    4.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6971    6.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8033    4.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745    7.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8250    8.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    3.2728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4719    3.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3422    2.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    5.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8847    5.4307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3028    9.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877    8.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    3.9825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0533    1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1161    4.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253    3.2728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8513    1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    1.8584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4184    3.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818    4.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    3.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    1.8584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    0.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4719    4.8369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1781    6.8691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754    2.6694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879    0.3572    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 33  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 34  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  1  0  0  0
 15 19  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  6  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 24 36  1  6  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  6  0  0  0
 27 31  1  1  0  0  0
 28 29  1  0  0  0  0
 29 32  1  1  0  0  0
M  END
>  <Mol_ID> (100)
1949

>  <Formula> (100)
C30H50O2

>  <MolWeight> (100)
442.7168

>  <Cat> (100)
S4754

>  <Name> (100)
Betulin

>  <Synonyms> (100)
betulinol, betuline, betulinic alcohol

>  <Target> (100)
Fatty Acid Synthase

>  <Form> (100)
free base

>  <CAS> (100)
473-98-3

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

$$$$
Torin 1.cdx
csChFnd80/08012316332D

 45 51  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   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  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8746    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  2  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 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
 16 25  1  0  0  0  0
 20 25  1  0  0  0  0
 12 18  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 28 32  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  2  0  0  0  0
 39 42  1  0  0  0  0
 29 36  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
>  <Mol_ID> (101)
1962

>  <Formula> (101)
C35H28F3N5O2

>  <MolWeight> (101)
607.6243296

>  <Cat> (101)
S2827

>  <Name> (101)
Torin 1

>  <Synonyms> (101)
N/A

>  <Target> (101)
Autophagy,mTOR

>  <Form> (101)
Free Base

>  <CAS> (101)
1222998-36-8

>  <URL> (101)
http://selleckchem.com/products/torin-1.html

$$$$
L-Arginine hydrochloride.cdx
csChFnd80/08012316332D

 13 11  0  0  0  0  0  0  0  0999 V2000
    8.4871    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.7342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9264    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (102)
1964

>  <Formula> (102)
C6H15ClN4O2

>  <MolWeight> (102)
210.6619

>  <Cat> (102)
S3174

>  <Name> (102)
L-Arginine HCl (L-Arg)

>  <Synonyms> (102)
(S)-(+)-Arginine hydrochloride

>  <Target> (102)
NOS

>  <Form> (102)
HCl

>  <CAS> (102)
1119-34-2

>  <URL> (102)
http://selleckchem.com/products/l-Arginine-hydrochloride.html

$$$$
10058-F4.cdx
csChFnd80/08012316332D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   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
    6.1959    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    1.8093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    3.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    4.0621    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591    1.1669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    3.1676    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  2  0  0  0  0
  7 16  1  0  0  0  0
M  END
>  <Mol_ID> (103)
1977

>  <Formula> (103)
C12H11NOS2

>  <MolWeight> (103)
249.35184

>  <Cat> (103)
S7153

>  <Name> (103)
10058-F4

>  <Synonyms> (103)
N/A

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

>  <Form> (103)
free base

>  <CAS> (103)
403811-55-2

>  <URL> (103)
http://selleckchem.com/products/10058-f4.html

$$$$
AGI5198.cdx
csChFnd80/08012316332D

 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
   10.9119    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    3.7290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1909    4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4820    6.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 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
 13 18  1  0  0  0  0
 11 19  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  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 29  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (104)
2003

>  <Formula> (104)
C27H31FN4O2

>  <MolWeight> (104)
462.5590432

>  <Cat> (104)
S7185

>  <Name> (104)
AGI-5198

>  <Synonyms> (104)
IDH-C35

>  <Target> (104)
Dehydrogenase

>  <Form> (104)
free base

>  <CAS> (104)
1355326-35-0

>  <URL> (104)
http://selleckchem.com/products/agi-5198.html

$$$$
S3924 Ginsenoside Rb1.cdx
csChFnd80/08012316332D

 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
   14.3997    7.8581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9531    7.9204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1660   10.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6332    8.6148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3997    6.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   15.6332   10.0040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0696    8.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6023    6.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1660    5.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7197    5.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4857    7.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3997   12.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8359   10.6984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0696   10.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4857    6.5103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4450    4.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8177    4.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8359   12.1085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2523    5.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5091   12.7407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0696   12.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2922   13.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0498    6.5415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3638   14.1610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2823   12.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4540   12.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8056    4.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4889    6.5103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7227    8.6148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6099   16.2647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1765   16.3122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9828   14.1381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6253   12.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6963    3.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4889    7.9204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2762    5.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6914   10.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4351   16.9790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7970   16.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0027   16.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8679    1.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2307   16.8945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.1717    4.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4761   16.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2399   18.2652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1717    1.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6380   16.8821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4418   18.9717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0372   18.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6209   18.2882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.8085   16.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4658   20.3715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7919   18.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0190   16.7584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1660    7.2568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9841    5.2975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6023   11.0822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1005   11.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 78  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 15  1  0  0  0  0
  8 79  1  6  0  0  0
  9 17  1  0  0  0  0
 11 18  1  1  0  0  0
 11 12  1  0  0  0  0
 12 19  1  0  0  0  0
 12 80  1  1  0  0  0
 13 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 21  1  0  0  0  0
 19 24  1  0  0  0  0
 19 20  1  0  0  0  0
 19 81  1  6  0  0  0
 21 25  1  1  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  6  0  0  0
 29 25  1  1  0  0  0
 30 26  1  1  0  0  0
 27 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  6  0  0  0
 32 38  1  0  0  0  0
 33 39  1  0  0  0  0
 34 40  1  0  0  0  0
 35 41  1  0  0  0  0
 35 42  1  6  0  0  0
 36 43  2  0  0  0  0
 44 37  1  1  0  0  0
 38 45  1  0  0  0  0
 38 46  1  1  0  0  0
 39 47  1  1  0  0  0
 39 45  1  0  0  0  0
 40 48  1  0  0  0  0
 40 49  1  1  0  0  0
 41 50  1  1  0  0  0
 41 48  1  0  0  0  0
 43 51  1  0  0  0  0
 43 52  1  0  0  0  0
 44 53  1  0  0  0  0
 44 54  1  0  0  0  0
 45 55  1  6  0  0  0
 47 56  1  0  0  0  0
 48 57  1  6  0  0  0
 49 58  1  0  0  0  0
 53 59  1  0  0  0  0
 54 60  1  0  0  0  0
 54 61  1  6  0  0  0
 62 58  1  1  0  0  0
 59 63  1  0  0  0  0
 59 64  1  1  0  0  0
 60 65  1  1  0  0  0
 60 63  1  0  0  0  0
 62 66  1  0  0  0  0
 62 67  1  0  0  0  0
 63 68  1  6  0  0  0
 64 69  1  0  0  0  0
 66 70  1  0  0  0  0
 67 71  1  0  0  0  0
 67 72  1  6  0  0  0
 70 73  1  0  0  0  0
 70 74  1  1  0  0  0
 71 75  1  1  0  0  0
 71 73  1  0  0  0  0
 73 76  1  6  0  0  0
 74 77  1  0  0  0  0
M  END
>  <Mol_ID> (105)
2016

>  <Formula> (105)
C54H92O23

>  <MolWeight> (105)
1109.29448

>  <Cat> (105)
S3924

>  <Name> (105)
Ginsenoside Rb1

>  <Synonyms> (105)
Gypenoside ¢ó

>  <Target> (105)
ATPase,IFN,IRAK,NF-¦ÊB,NOS,TLR,TNF-alpha

>  <Form> (105)
free base

>  <CAS> (105)
41753-43-9

>  <URL> (105)
http://selleckchem.com/products/ginsenoside-rb1.html

$$$$
S3899 Hederagenin.cdx
csChFnd80/08012316332D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.2610    5.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2610    6.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    4.3763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4851    4.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2765    3.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4851    7.1582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0731    7.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    5.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0731    2.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    6.4385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4851    8.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    6.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    4.3763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8698    2.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    7.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8762    5.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6511    5.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    8.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8453    4.3763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1771    6.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4031   10.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    2.2730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2239    4.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    2.9723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7277    1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6587    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8391    3.6820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    1.6867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 35  1  1  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 36  1  6  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 18  1  1  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  1  0  0  0
 16 20  1  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
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 23  1  0  0  0  0
 20 28  1  0  0  0  0
 20 37  1  6  0  0  0
 21 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  6  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 30 33  1  1  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (106)
2040

>  <Formula> (106)
C30H48O4

>  <MolWeight> (106)
472.69972

>  <Cat> (106)
S3899

>  <Name> (106)
Hederagenin

>  <Synonyms> (106)
Caulosapogenin, Hederagenol, Hederagenic acid, Astrantiagenin E

>  <Target> (106)
COX,NF-¦ÊB,NOS

>  <Form> (106)
free base

>  <CAS> (106)
465-99-6

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

$$$$
S4989 Aminooxyacetic acid hemihydrochloride.cdx
csChFnd80/08012316332D

  7  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
A    7
?0.5HCl?
M  END
>  <Mol_ID> (107)
2128

>  <Formula> (107)
C2H5NO3R

>  <MolWeight> (107)
91.066

>  <Cat> (107)
S4989

>  <Name> (107)
AOA hemihydrochloride

>  <Synonyms> (107)
Aminooxyacetic acid hemihydrochloride, Carboxymethoxylamine hemihydrochloride, AOAA hemihydrochloride, Aminooxyacetate hemihydrochloride

>  <Target> (107)
Transferase

>  <Form> (107)
hemihydrochloride

>  <CAS> (107)
2921-14-4

>  <URL> (107)
http://selleckchem.com/products/aminooxyacetic-acid-hemihydrochloride.html

$$$$
S4990 TBHQ.cdx
csChFnd80/08012316332D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8386    1.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261    1.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510    0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1423    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    3.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    1.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    3.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    3.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    3.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (108)
2129

>  <Formula> (108)
C10H14O2

>  <MolWeight> (108)
166.21696

>  <Cat> (108)
S4990

>  <Name> (108)
TBHQ

>  <Synonyms> (108)
Tert-butylhydroquinone

>  <Target> (108)
Nrf2

>  <Form> (108)
free base

>  <CAS> (108)
1948-33-0

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

$$$$
S4864 2-Furoic acid.cdx
csChFnd80/08012316332D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.1625    1.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5625    1.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302    2.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400    0.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2604    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    0.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <Mol_ID> (109)
2151

>  <Formula> (109)
C5H4O3

>  <MolWeight> (109)
112.08346

>  <Cat> (109)
S4864

>  <Name> (109)
2-Furoic acid

>  <Synonyms> (109)
2-Furancarboxylic acid, Pyromucic acid, 2-Carboxyfuran, ¦Á-furancarboxylic acid, ¦Á-furoic acid

>  <Target> (109)
ATP-citrate lyase

>  <Form> (109)
free base

>  <CAS> (109)
88-14-2

>  <URL> (109)
http://selleckchem.com/products/2-furoic-acid.html

$$$$
S3832 Euphorbiasteroid.cdx
csChFnd80/08012316332D

 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
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    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
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   11.1767    5.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1773    5.2227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   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
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   14.0636    5.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 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
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 20  5  1  0  0  0  0
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 14  6  1  0  0  0  0
 21  6  1  0  0  0  0
  7 18  1  1  0  0  0
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 31 12  1  0  0  0  0
 15 13  1  0  0  0  0
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 22 16  1  0  0  0  0
 19 17  1  0  0  0  0
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 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
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 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> (110)
2163

>  <Formula> (110)
C32H40O8

>  <MolWeight> (110)
552.6552

>  <Cat> (110)
S3832

>  <Name> (110)
Euphorbiasteroid

>  <Synonyms> (110)
Euphorbia factor L1

>  <Target> (110)
AMPK

>  <Form> (110)
free base

>  <CAS> (110)
28649-59-4

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

$$$$
L-NAME HCl.cdx
csChFnd80/08012316332D

 17 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.0850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.4850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.5850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.2850    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.5850    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6995    2.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
  7 10  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (111)
2244

>  <Formula> (111)
C7H16ClN5O4

>  <MolWeight> (111)
269.68604

>  <Cat> (111)
S2877

>  <Name> (111)
L-NAME HCl

>  <Synonyms> (111)
NG-Nitroarginine methyl ester, N-Nitro-L-arginine methylester

>  <Target> (111)
NOS

>  <Form> (111)
Hydrochloride

>  <CAS> (111)
51298-62-5

>  <URL> (111)
http://selleckchem.com/products/l-name-hcl.html

$$$$
Dichlorphenamide.cdx
csChFnd80/08012316332D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.3951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6331    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4009    1.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845    0.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.0538    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    7.2662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845    6.7513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4009    5.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  2  0  0  0  0
M  END
>  <Mol_ID> (112)
2258

>  <Formula> (112)
C6H6Cl2N2O4S2

>  <MolWeight> (112)
305.15884

>  <Cat> (112)
S2177

>  <Name> (112)
Dichlorphenamide

>  <Synonyms> (112)
Diclofenamide

>  <Target> (112)
Carbonic Anhydrase

>  <Form> (112)
Free Base

>  <CAS> (112)
120-97-8

>  <URL> (112)
http://www.selleckchem.com/products/Dichlorphenamide(Diclofenamide).html

$$$$
Tenovin-1.cdx
csChFnd80/08012316332D

 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
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 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> (113)
2270

>  <Formula> (113)
C20H23N3O2S

>  <MolWeight> (113)
369.48052

>  <Cat> (113)
S8000

>  <Name> (113)
Tenovin-1

>  <Synonyms> (113)
N/A

>  <Target> (113)
Dehydrogenase,p53,Sirtuin

>  <Form> (113)
free base

>  <CAS> (113)
380315-80-0

>  <URL> (113)
http://selleckchem.com/products/tenovin-1.html

$$$$
Necrostatin-1.cdx
csChFnd80/08012316332D

 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> (114)
2288

>  <Formula> (114)
C13H13N3OS

>  <MolWeight> (114)
259.32682

>  <Cat> (114)
S8037

>  <Name> (114)
Necrostatin-1

>  <Synonyms> (114)
Nec-1

>  <Target> (114)
Apoptosis related,Autophagy,IDO/TDO,RIP kinase,TNF-alpha

>  <Form> (114)
free base

>  <CAS> (114)
4311-88-0

>  <URL> (114)
http://selleckchem.com/products/necrostatin-1.html

$$$$
GDC-0349.cdx
csChFnd80/08012316332D

 33 37  0  0  0  0  0  0  0  0999 V2000
   11.4141   11.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8391   11.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (115)
2315

>  <Formula> (115)
C24H32N6O3

>  <MolWeight> (115)
452.54928

>  <Cat> (115)
S8040

>  <Name> (115)
GDC-0349

>  <Synonyms> (115)
RG-7603

>  <Target> (115)
mTOR

>  <Form> (115)
free base

>  <CAS> (115)
1207360-89-1

>  <URL> (115)
http://selleckchem.com/products/gdc-0349.html

$$$$

csChFnd80/08012316332D

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M  END
>  <Mol_ID> (116)
2323

>  <Formula> (116)
C20H19N5Na2O6

>  <MolWeight> (116)
471.3743

>  <Cat> (116)
S1135

>  <Name> (116)
Pemetrexed (LY-231514) disodium

>  <Synonyms> (116)
LY-231514 disodium

>  <Target> (116)
Apoptosis related,Autophagy,DHFR,DNA/RNA Synthesis,Thymidylate Synthase

>  <Form> (116)
Disodium salt

>  <CAS> (116)
150399-23-8

>  <URL> (116)
http://selleckchem.com/products/Pemetrexed-disodium.html

$$$$
bms-707035.cdx
csChFnd80/08012316332D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (117)
2342

>  <Formula> (117)
C18H11N3O2S

>  <MolWeight> (117)
333.36384

>  <Cat> (117)
S1360

>  <Name> (117)
GSK1059615

>  <Synonyms> (117)
N/A

>  <Target> (117)
mTOR,PI3K

>  <Form> (117)
Free Base

>  <CAS> (117)
958852-01-2

>  <URL> (117)
http://selleckchem.com/products/GSK1059615.html

$$$$
Dorzolamide HCL.cdx
csChFnd80/08012316332D

 20 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (118)
2344

>  <Formula> (118)
C10H17ClN2O4S3

>  <MolWeight> (118)
360.90098

>  <Cat> (118)
S1375

>  <Name> (118)
Dorzolamide HCl

>  <Synonyms> (118)
MK-507 (L-671152) HCl

>  <Target> (118)
Carbonic Anhydrase

>  <Form> (118)
Hydrochloride

>  <CAS> (118)
130693-82-2

>  <URL> (118)
http://selleckchem.com/products/Dorzolamide-HCL.html

$$$$
PK-1587.cdx
csChFnd80/08012316332D

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M  END
>  <Mol_ID> (119)
2395

>  <Formula> (119)
C32H41N9O4

>  <MolWeight> (119)
615.72584

>  <Cat> (119)
S2628

>  <Name> (119)
Gedatolisib (PKI-587)

>  <Synonyms> (119)
PF-05212384

>  <Target> (119)
mTOR,PI3K

>  <Form> (119)
Free Base

>  <CAS> (119)
1197160-78-3

>  <URL> (119)
http://selleckchem.com/products/pki587.html

$$$$
NU-7441(KU-57788).cdx
csChFnd80/08012316332D

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M  END
>  <Mol_ID> (120)
2399

>  <Formula> (120)
C25H19NO3S

>  <MolWeight> (120)
413.48826

>  <Cat> (120)
S2638

>  <Name> (120)
NU7441 (KU-57788)

>  <Synonyms> (120)
N/A

>  <Target> (120)
CRISPR/Cas9,DNA-PK,mTOR,PI3K

>  <Form> (120)
free base

>  <CAS> (120)
503468-95-9

>  <URL> (120)
http://selleckchem.com/products/nu7441.html

$$$$
NLG-919.cdx
csChFnd80/08012316332D

 21 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (121)
2424

>  <Formula> (121)
C18H22N2O

>  <MolWeight> (121)
282.38008

>  <Cat> (121)
S7111

>  <Name> (121)
IDO-IN-2

>  <Synonyms> (121)
RG 6078, NLG-919 analogue, GDC-0919 analogue

>  <Target> (121)
IDO/TDO

>  <Form> (121)
free base

>  <CAS> (121)
1402836-58-1

>  <URL> (121)
http://selleckchem.com/products/nlg919.html

$$$$
RTA 408.cdx
csChFnd80/08012316332D

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M  END
>  <Mol_ID> (122)
2457

>  <Formula> (122)
C33H44F2N2O3

>  <MolWeight> (122)
554.7108664

>  <Cat> (122)
S7672

>  <Name> (122)
Omaveloxolone (RTA-408)

>  <Synonyms> (122)
N/A

>  <Target> (122)
NF-¦ÊB,Nrf2

>  <Form> (122)
free base

>  <CAS> (122)
1474034-05-3

>  <URL> (122)
http://selleckchem.com/products/omaveloxolone-rta-408.html

$$$$
Epacadostat (INCB024360).cdx
csChFnd80/08012316332D

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IDO/TDO

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free base

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1204669-58-8

>  <URL> (123)
http://selleckchem.com/products/epacadostat-incb024360.html

$$$$
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N/A

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MTH1,NUDIX

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free base

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1609960-30-6

>  <URL> (124)
http://selleckchem.com/products/th287.html

$$$$
Oltipraz.cdx
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2466

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C8H6N2S3

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Oltipraz

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N/A

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Nrf2

>  <Form> (125)
free base

>  <CAS> (125)
64224-21-1

>  <URL> (125)
http://selleckchem.com/products/oltipraz.html

$$$$
P7C3.cdx
csChFnd80/08012316332D

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>  <Mol_ID> (126)
2492

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C21H18Br2N2O

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P7C3

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N/A

>  <Target> (126)
NAMPT

>  <Form> (126)
free base

>  <CAS> (126)
301353-96-8

>  <URL> (126)
http://selleckchem.com/products/p7c3.html

$$$$
CBL0137(CBL-0137).cdx
csChFnd80/08012316332D

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C21H25ClN2O2

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>  <Name> (127)
CBL0137 HCl

>  <Synonyms> (127)
CBLC137 HCl, Curaxin 137 HCl

>  <Target> (127)
NF-¦ÊB,p53

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HCl

>  <CAS> (127)
1197397-89-9

>  <URL> (127)
http://selleckchem.com/products/cbl0137-cbl-0137.html

$$$$
S3753 L-Leucine.cdx
csChFnd80/08012316332D

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S3753

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L-Leucine

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(S)-Leucine, Leu

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mTOR

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free base

>  <CAS> (128)
61-90-5

>  <URL> (128)
http://selleckchem.com/products/l-leucine.html

$$$$
NSC319726.cdx
csChFnd80/08012316332D

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 16 12  1  0  0  0  0
M  END
>  <Mol_ID> (129)
2548

>  <Formula> (129)
C11H14N4S

>  <MolWeight> (129)
234.32066

>  <Cat> (129)
S7149

>  <Name> (129)
NSC 319726

>  <Synonyms> (129)
N/A

>  <Target> (129)
p53

>  <Form> (129)
free base

>  <CAS> (129)
71555-25-4

>  <URL> (129)
http://selleckchem.com/products/nsc319726.html

$$$$
GSK2334470.cdx
csChFnd80/08012316332D

 34 38  0  0  0  0  0  0  0  0999 V2000
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 14 15  2  0  0  0  0
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M  END
>  <Mol_ID> (130)
2559

>  <Formula> (130)
C25H34N8O

>  <MolWeight> (130)
462.59046

>  <Cat> (130)
S7087

>  <Name> (130)
GSK2334470

>  <Synonyms> (130)
N/A

>  <Target> (130)
PDPK1

>  <Form> (130)
free base

>  <CAS> (130)
1227911-45-6

>  <URL> (130)
http://selleckchem.com/products/gsk2334470.html

$$$$
Bardoxolone Methyl.cdx
csChFnd80/08012316332D

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    7.2704    3.1633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0556    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8443    1.7683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6308    1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189    1.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    3.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8475    3.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0598    3.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618    5.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1310    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1310    3.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8140    9.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  2  0  0  0  0
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 20 26  2  0  0  0  0
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 17 28  1  1  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
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 33 34  3  0  0  0  0
 15 33  1  0  0  0  0
 25 35  1  0  0  0  0
  9 36  1  1  0  0  0
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 22 38  1  1  0  0  0
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M  END
>  <Mol_ID> (131)
2580

>  <Formula> (131)
C32H43NO4

>  <MolWeight> (131)
505.68812

>  <Cat> (131)
S8078

>  <Name> (131)
Bardoxolone Methyl

>  <Synonyms> (131)
RTA 402, TP-155, NSC 713200, CDDO Methyl Ester, CDDO-Me

>  <Target> (131)
Apoptosis related,Autophagy,Ferroptosis,I¦ÊB/IKK,NF-¦ÊB,Nrf2

>  <Form> (131)
free base

>  <CAS> (131)
218600-53-4

>  <URL> (131)
http://selleckchem.com/products/bardoxolone-methyl.html

$$$$
ETP-46464.cdx
csChFnd80/08012316332D

 36 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    9.1000    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
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 14  8  1  0  0  0  0
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M  END
>  <Mol_ID> (132)
2584

>  <Formula> (132)
C30H22N4O2

>  <MolWeight> (132)
470.52128

>  <Cat> (132)
S8050

>  <Name> (132)
ETP-46464

>  <Synonyms> (132)
N/A

>  <Target> (132)
ATM/ATR,mTOR

>  <Form> (132)
free base

>  <CAS> (132)
1345675-02-6

>  <URL> (132)
http://selleckchem.com/products/etp-46464.html

$$$$
XL388.cdx
csChFnd80/08012316332D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (133)
2586

>  <Formula> (133)
C23H22FN3O4S

>  <MolWeight> (133)
455.5018832

>  <Cat> (133)
S7035

>  <Name> (133)
XL388

>  <Synonyms> (133)
N/A

>  <Target> (133)
mTOR

>  <Form> (133)
free base

>  <CAS> (133)
1251156-08-7

>  <URL> (133)
http://selleckchem.com/products/xl388.html

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/08012316332D

 32 34  0  0  0  0  0  0  0  0999 V2000
   10.2024    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2024    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4149    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6273    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6273    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4149    8.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9900    8.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7776    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8397    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0919    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8940    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3981    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   22.4912    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.4912    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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M  END
>  <Mol_ID> (134)
2588

>  <Formula> (134)
C24H27Cl2N5O

>  <MolWeight> (134)
472.41008

>  <Cat> (134)
S7306

>  <Name> (134)
Dorsomorphin (Compound C) 2HCl

>  <Synonyms> (134)
BML-275 2HCl,Compound C 2HCl

>  <Target> (134)
AMPK,Autophagy,TGF-beta/Smad

>  <Form> (134)
Dihydrochloride

>  <CAS> (134)
1219168-18-9

>  <URL> (134)
http://selleckchem.com/products/dorsomorphin-2hcl.html

$$$$
Carbenoxolone disodiuM.cdx
csChFnd80/08012316332D

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    8.4354    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0727    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2851    5.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.4975    6.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4975    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2851    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0727    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7100    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224    7.6854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7100    8.3854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1348    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1348    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224   10.4854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   11.1759    8.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (135)
2605

>  <Formula> (135)
C34H48Na2O7

>  <MolWeight> (135)
614.72026

>  <Cat> (135)
S4368

>  <Name> (135)
Carbenoxolone Sodium

>  <Synonyms> (135)
N/A

>  <Target> (135)
Others

>  <Form> (135)
disodiuM

>  <CAS> (135)
7421-40-1

>  <URL> (135)
http://www.selleckchem.com/products/carbenoxolone-sodium.html

$$$$
STF-118804.cdx
csChFnd80/08012316332D

 33 36  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (136)
2667

>  <Formula> (136)
C25H23N3O4S

>  <MolWeight> (136)
461.53282

>  <Cat> (136)
S7316

>  <Name> (136)
STF-118804

>  <Synonyms> (136)
N/A

>  <Target> (136)
NAMPT

>  <Form> (136)
free base

>  <CAS> (136)
894187-61-2

>  <URL> (136)
http://selleckchem.com/products/stf-118804.html

$$$$
WZ4003.cdx
csChFnd80/08012316332D

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>  <Mol_ID> (137)
2669

>  <Formula> (137)
C25H29ClN6O3

>  <MolWeight> (137)
496.98916

>  <Cat> (137)
S7317

>  <Name> (137)
WZ4003

>  <Synonyms> (137)
N/A

>  <Target> (137)
AMPK

>  <Form> (137)
free base

>  <CAS> (137)
1214265-58-3

>  <URL> (137)
http://selleckchem.com/products/wz4003.html

$$$$
LM-3162.cdx
csChFnd80/08012316332D

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>  <Mol_ID> (138)
2691

>  <Formula> (138)
C18H12Cl2N4O4S

>  <MolWeight> (138)
451.28328

>  <Cat> (138)
S7369

>  <Name> (138)
4EGI-1

>  <Synonyms> (138)
N/A

>  <Target> (138)
Apoptosis related,eIF,mTOR

>  <Form> (138)
free base

>  <CAS> (138)
315706-13-9

>  <URL> (138)
http://selleckchem.com/products/4egi-1.html

$$$$
LM-3264 Triapine.cdx
csChFnd80/08012316332D

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>  <Mol_ID> (139)
2705

>  <Formula> (139)
C7H9N5S

>  <MolWeight> (139)
195.24486

>  <Cat> (139)
S7470

>  <Name> (139)
Triapine

>  <Synonyms> (139)
3-AP

>  <Target> (139)
DNA/RNA Synthesis,RNR

>  <Form> (139)
free base

>  <CAS> (139)
200933-27-3

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

$$$$
LM-3037 AGI-6780.cdx
csChFnd80/08012316332D

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>  <Mol_ID> (140)
2718

>  <Formula> (140)
C21H18F3N3O3S2

>  <MolWeight> (140)
481.5111296

>  <Cat> (140)
S7241

>  <Name> (140)
AGI-6780

>  <Synonyms> (140)
N/A

>  <Target> (140)
Dehydrogenase

>  <Form> (140)
free base

>  <CAS> (140)
1432660-47-3

>  <URL> (140)
http://selleckchem.com/products/agi-6780.html

$$$$
Dimethyloxalylglycine (DMOG).cdx
csChFnd80/08012316332D

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M  END
>  <Mol_ID> (141)
2730

>  <Formula> (141)
C6H9NO5

>  <MolWeight> (141)
175.13936

>  <Cat> (141)
S7483

>  <Name> (141)
DMOG

>  <Synonyms> (141)
Dimethyloxalylglycine

>  <Target> (141)
Autophagy,HIF,Hydroxylase

>  <Form> (141)
free base

>  <CAS> (141)
89464-63-1

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

$$$$
LM-3086.cdx
csChFnd80/08012316332D

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M  END
>  <Mol_ID> (142)
2743

>  <Formula> (142)
C17H12N2O

>  <MolWeight> (142)
260.28998

>  <Cat> (142)
S7289

>  <Name> (142)
PFK15

>  <Synonyms> (142)
PFK-015

>  <Target> (142)
Autophagy,PFKFB

>  <Form> (142)
free base

>  <CAS> (142)
4382-63-2

>  <URL> (142)
http://selleckchem.com/products/pfk15.html

$$$$
BAY 87-2243.cdx
csChFnd80/08012316332D

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>  <Mol_ID> (143)
2795

>  <Formula> (143)
C26H26F3N7O2

>  <MolWeight> (143)
525.5255496

>  <Cat> (143)
S7309

>  <Name> (143)
BAY 87-2243

>  <Synonyms> (143)
N/A

>  <Target> (143)
Ferroptosis,HIF,Mitochondrial Metabolism,ROS

>  <Form> (143)
Free Base

>  <CAS> (143)
1227158-85-1

>  <URL> (143)
http://selleckchem.com/products/bay-87-2243.html

$$$$
Zotarolimus.cdx
csChFnd80/08012316332D

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 62 57  1  0  0  0  0
 61 63  1  1  0  0  0
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 65 66  1  0  0  0  0
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 19 20  1  0  0  0  0
 29 30  1  0  0  0  0
 63 64  1  0  0  0  0
M  END
>  <Mol_ID> (144)
2800

>  <Formula> (144)
C52H79N5O12

>  <MolWeight> (144)
966.20996

>  <Cat> (144)
S7091

>  <Name> (144)
Zotarolimus (ABT-578)

>  <Synonyms> (144)
A 179578

>  <Target> (144)
FKBP,mTOR

>  <Form> (144)
free base

>  <CAS> (144)
221877-54-9

>  <URL> (144)
http://selleckchem.com/products/zotarolimus-abt-578.html

$$$$
INCB024360.cdx
csChFnd80/08012316332D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8890    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6765    4.2544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2517    4.2544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5967    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392    3.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
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 13 14  2  0  0  0  0
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 16 12  2  0  0  0  0
 13 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <Mol_ID> (145)
2823

>  <Formula> (145)
C9H7ClFN5O2

>  <MolWeight> (145)
271.6355832

>  <Cat> (145)
S7587

>  <Name> (145)
Epacadostat (INCB024360) analogue

>  <Synonyms> (145)
INCB14943

>  <Target> (145)
IDO/TDO

>  <Form> (145)
free base

>  <CAS> (145)
914471-09-3

>  <URL> (145)
http://selleckchem.com/products/incb024360.html

$$$$
PX-478 2HCl.cdx
csChFnd80/08012316332D

 22 20  0  0  0  0  0  0  0  0999 V2000
   25.5043    4.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5043    3.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7168    2.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9292    3.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.7168    5.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2919    2.8328    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   29.1417    5.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3541    4.9328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.5665    5.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7790    4.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5665    7.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3541    3.5328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1444    3.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4890    2.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2651    5.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1176    5.8315    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   25.4811    0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6896    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   23.5275    1.6599    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7222   25.9837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   25.9837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  1  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
>  <Mol_ID> (146)
2883

>  <Formula> (146)
C13H20Cl4N2O3

>  <MolWeight> (146)
394.1215

>  <Cat> (146)
S7612

>  <Name> (146)
PX-478 2HCl

>  <Synonyms> (146)
N/A

>  <Target> (146)
Apoptosis related,HIF

>  <Form> (146)
dihydrochloride

>  <CAS> (146)
685898-44-6

>  <URL> (146)
http://selleckchem.com/products/px-478-2hcl.html

$$$$
TH588.cdx
csChFnd80/08012316332D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.8249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  5 13  1  0  0  0  0
  4 14  1  0  0  0  0
 11 15  1  0  0  0  0
  9 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 17  1  0  0  0  0
M  END
>  <Mol_ID> (147)
2904

>  <Formula> (147)
C13H12Cl2N4

>  <MolWeight> (147)
295.16718

>  <Cat> (147)
S7632

>  <Name> (147)
TH588

>  <Synonyms> (147)
N/A

>  <Target> (147)
MTH1,NUDIX

>  <Form> (147)
free base

>  <CAS> (147)
1609960-31-7

>  <URL> (147)
http://selleckchem.com/products/th588.html

$$$$
Indoximod.cdx
csChFnd80/08012316332D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9867    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3402    0.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070    1.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7203    2.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668    2.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9564    2.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420    3.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599    3.9475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7284    5.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2018    1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3784    2.4595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6237    1.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3830    3.8595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8384    2.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
  7 11  1  0  0  0  0
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 12 13  1  0  0  0  0
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 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (148)
2919

>  <Formula> (148)
C12H14N2O2

>  <MolWeight> (148)
218.25176

>  <Cat> (148)
S7756

>  <Name> (148)
Indoximod (NLG-8189£©

>  <Synonyms> (148)
1-Methyl-D-tryptophan, 1-MT

>  <Target> (148)
IDO/TDO

>  <Form> (148)
Free Base

>  <CAS> (148)
110117-83-4

>  <URL> (148)
http://selleckchem.com/products/indoximod-nlg-8189.html

$$$$
Pemetrexed disodium hydrate.cdx
csChFnd80/08012316332D

 34 35  0  0  0  0  0  0  0  0999 V2000
    3.6457    7.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707    6.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707    7.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    8.3800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    8.3729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    5.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4944    6.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7043    5.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    4.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1376    5.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9235    6.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7672    3.5044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9822    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1920    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7621    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5471    1.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4070    4.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6169    3.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4121    5.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 16 11  1  0  0  0  0
  7 17  1  0  0  0  0
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 10 33  1  0  0  0  0
 33  3  1  0  0  0  0
 26 27  1  0  0  0  0
 30 31  1  0  0  0  0
A   34
5/2H2O
M  END
>  <Mol_ID> (149)
2937

>  <Formula> (149)
C20H19N5Na2O6R

>  <MolWeight> (149)
471.3743

>  <Cat> (149)
S7785

>  <Name> (149)
Pemetrexed Disodium Hydrate

>  <Synonyms> (149)
LY-231514 Disodium Hydrate

>  <Target> (149)
Apoptosis related,Autophagy,DHFR

>  <Form> (149)
Disodium Hydrate

>  <CAS> (149)
357166-30-4

>  <URL> (149)
http://selleckchem.com/products/pemetrexed-disodium-hydrate.html

$$$$
S-crizotinib.cdx
csChFnd80/08012316332D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.0958    3.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8103    3.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    3.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8104    4.8996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959    4.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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(S)-crizotinib

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MTH1,NUDIX

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free base

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1374356-45-2

>  <URL> (150)
http://selleckchem.com/products/s-crizotinib.html

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>  <Cat> (151)
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>  <Name> (151)
MI-773 (SAR405838)

>  <Synonyms> (151)
N/A

>  <Target> (151)
MDM2/MDMX,p53

>  <Form> (151)
free base

>  <CAS> (151)
1303607-60-4

>  <URL> (151)
http://selleckchem.com/products/mi-773-sar405838.html

$$$$
CB-839.cdx
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>  <Mol_ID> (152)
2962

>  <Formula> (152)
C26H24F3N7O3S

>  <MolWeight> (152)
571.5740696

>  <Cat> (152)
S7655

>  <Name> (152)
Telaglenastat (CB-839)

>  <Synonyms> (152)
N/A

>  <Target> (152)
Autophagy,Glutaminase

>  <Form> (152)
free base

>  <CAS> (152)
1439399-58-2

>  <URL> (152)
http://selleckchem.com/products/cb-839.html

$$$$
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M  END
>  <Mol_ID> (153)
2970

>  <Formula> (153)
C17H21N7O4

>  <MolWeight> (153)
387.39314

>  <Cat> (153)
S7811

>  <Name> (153)
MHY1485

>  <Synonyms> (153)
N/A

>  <Target> (153)
Autophagy,mTOR

>  <Form> (153)
free base

>  <CAS> (153)
326914-06-1

>  <URL> (153)
http://selleckchem.com/products/mhy1485.html

$$$$
HTH-01-015.cdx
csChFnd80/08012316332D

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M  END
>  <Mol_ID> (154)
2986

>  <Formula> (154)
C26H28N8O

>  <MolWeight> (154)
468.55352

>  <Cat> (154)
S7318

>  <Name> (154)
HTH-01-015

>  <Synonyms> (154)
N/A

>  <Target> (154)
AMPK

>  <Form> (154)
free base

>  <CAS> (154)
1613724-42-7

>  <URL> (154)
http://selleckchem.com/products/hth-01-015.html

$$$$
BPTES.cdx
csChFnd80/08012316332D

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M  END
>  <Mol_ID> (155)
2991

>  <Formula> (155)
C24H24N6O2S3

>  <MolWeight> (155)
524.68136

>  <Cat> (155)
S7753

>  <Name> (155)
BPTES

>  <Synonyms> (155)
N/A

>  <Target> (155)
Glutaminase

>  <Form> (155)
free base

>  <CAS> (155)
314045-39-1

>  <URL> (155)
http://selleckchem.com/products/bptes.html

$$$$
Dorsomorphin.cdx
csChFnd80/08012316332D

 30 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (156)
2992

>  <Formula> (156)
C24H25N5O

>  <MolWeight> (156)
399.4882

>  <Cat> (156)
S7840

>  <Name> (156)
Dorsomorphin (Compound C)

>  <Synonyms> (156)
BML-275,Compound C

>  <Target> (156)
AMPK,Autophagy,TGF-beta/Smad

>  <Form> (156)
Free Base

>  <CAS> (156)
866405-64-3

>  <URL> (156)
http://selleckchem.com/products/dorsomorphin.html

$$$$
KC7F2.cdx
csChFnd80/08012316332D

 30 31  0  0  0  0  0  0  0  0999 V2000
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934493-76-2

>  <URL> (163)
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 30 32  1  0  0  0  0
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M  END
>  <Mol_ID> (166)
3049

>  <Formula> (166)
C32H46O8

>  <MolWeight> (166)
558.70284

>  <Cat> (166)
S8165

>  <Name> (166)
Cucurbitacin B

>  <Synonyms> (166)
N/A

>  <Target> (166)
Microtubule Associated

>  <Form> (166)
free base

>  <CAS> (166)
6199-67-3

>  <URL> (166)
http://selleckchem.com/products/cucurbitacin-b.html

$$$$
Molidustat(BAY 85-3934).cdx
csChFnd80/08012316332D

 23 26  0  0  0  0  0  0  0  0999 V2000
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 12  8  1  0  0  0  0
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 23  7  1  0  0  0  0
M  END
>  <Mol_ID> (167)
3052

>  <Formula> (167)
C13H14N8O2

>  <MolWeight> (167)
314.30266

>  <Cat> (167)
S8138

>  <Name> (167)
Molidustat (BAY 85-3934)

>  <Synonyms> (167)
N/A

>  <Target> (167)
HIF

>  <Form> (167)
free base

>  <CAS> (167)
1154028-82-6

>  <URL> (167)
http://selleckchem.com/products/molidustat-(bay85-3934).html

$$$$
Daprodustat (GSK1278863).cdx
csChFnd80/08012316332D

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  1  8  1  0  0  0  0
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 11 12  1  0  0  0  0
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 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (168)
3061

>  <Formula> (168)
C19H27N3O6

>  <MolWeight> (168)
393.43418

>  <Cat> (168)
S8171

>  <Name> (168)
Daprodustat (GSK1278863)

>  <Synonyms> (168)
N/A

>  <Target> (168)
HIF

>  <Form> (168)
free base

>  <CAS> (168)
960539-70-2

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

$$$$
CC-223.cdx
csChFnd80/08012316332D

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (169)
3063

>  <Formula> (169)
C21H27N5O3

>  <MolWeight> (169)
397.47078

>  <Cat> (169)
S7886

>  <Name> (169)
Onatasertib (CC 223)

>  <Synonyms> (169)
ATG-008

>  <Target> (169)
mTOR

>  <Form> (169)
free base

>  <CAS> (169)
1228013-30-6

>  <URL> (169)
http://selleckchem.com/products/cc-223.html

$$$$
BEC Hydrochloride.cdx
csChFnd80/08012316332D

 13 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.2819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (170)
3066

>  <Formula> (170)
C5H13BClNO4S

>  <MolWeight> (170)
229.49002

>  <Cat> (170)
S7929

>  <Name> (170)
BEC HCl

>  <Synonyms> (170)
N/A

>  <Target> (170)
Arginase

>  <Form> (170)
hydrochloride salt

>  <CAS> (170)
222638-67-7

>  <URL> (170)
http://selleckchem.com/products/bec-hydrochloride.html

$$$$
AZD3965.cdx
csChFnd80/08012316332D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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1448671-31-5

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free base

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1357470-29-1

>  <URL> (172)
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81624-55-7

>  <URL> (173)
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 13 15  2  0  0  0  0
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 20 14  1  0  0  0  0
 11 21  2  0  0  0  0
 21 22  1  0  0  0  0
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 25 11  1  0  0  0  0
 22 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
>  <Mol_ID> (174)
3082

>  <Formula> (174)
C20H13FO6

>  <MolWeight> (174)
368.3120232

>  <Cat> (174)
S7927

>  <Name> (174)
WZB117

>  <Synonyms> (174)
N/A

>  <Target> (174)
GLUT

>  <Form> (174)
free base

>  <CAS> (174)
1223397-11-2

>  <URL> (174)
http://selleckchem.com/products/wzb117.html

$$$$
AG-120 (Ivosidenib).cdx
csChFnd80/08012316332D

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  2  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 11  7  1  0  0  0  0
  4 12  1  0  0  0  0
  8 13  2  0  0  0  0
 11 14  1  6  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 16  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 20 21  2  0  0  0  0
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 23 18  1  0  0  0  0
 20 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 27 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 35  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 12 41  3  0  0  0  0
M  END
>  <Mol_ID> (175)
3088

>  <Formula> (175)
C28H22ClF3N6O3

>  <MolWeight> (175)
582.9608896

>  <Cat> (175)
S8206

>  <Name> (175)
Ivosidenib (AG-120)

>  <Target> (175)
Dehydrogenase

>  <Form> (175)
free base

>  <CAS> (175)
1448347-49-6

>  <URL> (175)
http://selleckchem.com/products/ag-120-Ivosidenib.html

$$$$
ETC-1002.cdx
csChFnd80/08012316332D

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 19 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
M  END
>  <Mol_ID> (176)
3104

>  <Formula> (176)
C19H36O5

>  <MolWeight> (176)
344.48614

>  <Cat> (176)
S7953

>  <Name> (176)
ETC-1002

>  <Synonyms> (176)
Bempedoic acid, ESP-55016

>  <Target> (176)
AMPK,ATP-citrate lyase,LDL

>  <Form> (176)
free base

>  <CAS> (176)
738606-46-7

>  <URL> (176)
http://selleckchem.com/products/etc-1002.html

$$$$
AG-221 (Enasidenib).cdx
csChFnd80/08012316332D

 33 35  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    4.2000    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
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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
  3  7  1  0  0  0  0
  5  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 13  2  0  0  0  0
 13  7  1  0  0  0  0
 10 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
 19 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
M  END
>  <Mol_ID> (177)
3106

>  <Formula> (177)
C19H17F6N7O

>  <MolWeight> (177)
473.3749992

>  <Cat> (177)
S8205

>  <Name> (177)
Enasidenib (AG-221)

>  <Synonyms> (177)
N/A

>  <Target> (177)
Dehydrogenase

>  <Form> (177)
free base

>  <CAS> (177)
1446502-11-9

>  <URL> (177)
http://selleckchem.com/products/ag-221-enasidenib.html

$$$$
FCCP.cdx
csChFnd80/08012316332D

 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
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  3  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
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 15 16  1  0  0  0  0
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 11 12  3  0  0  0  0
 13 14  3  0  0  0  0
M  END
>  <Mol_ID> (178)
3120

>  <Formula> (178)
C10H5F3N4O

>  <MolWeight> (178)
254.1681096

>  <Cat> (178)
S8276

>  <Name> (178)
FCCP

>  <Synonyms> (178)
Trifluoromethoxy carbonylcyanide phenylhydrazone, Carbonyl cyanide 4-(trifluoromethoxy)phenylhydrazone

>  <Target> (178)
ATPase,OXPHOS

>  <Form> (178)
free base

>  <CAS> (178)
370-86-5

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

$$$$
S4582 Eflornithine  hydrochloride  hydrate.cdx
csChFnd80/08012316332D

 14 11  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2794    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    4.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0256    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  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
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (179)
3146

>  <Formula> (179)
C6H15ClF2N2O3

>  <MolWeight> (179)
236.6447064

>  <Cat> (179)
S4582

>  <Name> (179)
Eflornithine (MDL-71782) hydrochloride hydrate

>  <Synonyms> (179)
Difluoromethylornithine hydrochloride hydrate, DFMO hydrochloride hydrate, RMI-71782 hydrochloride hydrate, ¦Á-difluoromethylornithine hydrochloride hydrate

>  <Target> (179)
Decarboxylase

>  <Form> (179)
hydrochloride hydrate

>  <CAS> (179)
96020-91-6

>  <URL> (179)
http://selleckchem.com/products/eflornithine-hydrochloride-hydrate.html

$$$$
LY3023414.cdx
csChFnd80/08012316332D

 30 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5496    7.5817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8558    6.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  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
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 13 14  2  0  0  0  0
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 23 20  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  1  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (180)
3172

>  <Formula> (180)
C23H26N4O3

>  <MolWeight> (180)
406.47754

>  <Cat> (180)
S8322

>  <Name> (180)
Samotolisib (LY3023414)

>  <Synonyms> (180)
GTPL8918

>  <Target> (180)
DNA-PK,mTOR,PI3K

>  <Form> (180)
free base

>  <CAS> (180)
1386874-06-1

>  <URL> (180)
http://selleckchem.com/products/ly3023414.html

$$$$
SR-12813.cdx
csChFnd80/08012316332D

 33 33  0  0  0  0  0  0  0  0999 V2000
    8.3340    4.8497    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0240    6.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8092    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  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
  6 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
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 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
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 23 26  1  0  0  0  0
  9 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 25 32  1  0  0  0  0
 25 33  1  0  0  0  0
M  END
>  <Mol_ID> (181)
3173

>  <Formula> (181)
C24H42O7P2

>  <MolWeight> (181)
504.533602

>  <Cat> (181)
S8302

>  <Name> (181)
SR-12813

>  <Synonyms> (181)
N/A

>  <Target> (181)
HMG-CoA Reductase

>  <Form> (181)
free base

>  <CAS> (181)
126411-39-0

>  <URL> (181)
http://selleckchem.com/products/sr-12813.html

$$$$
Fatostatin.cdx
csChFnd80/08012316332D

 22 23  0  0  0  0  0  0  0  0999 V2000
    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
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    6.3544    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8849    8.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
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 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (182)
3174

>  <Formula> (182)
C18H19BrN2S

>  <MolWeight> (182)
375.32586

>  <Cat> (182)
S8284

>  <Name> (182)
Fatostatin (125B11) HBr

>  <Synonyms> (182)
Fatostatin A

>  <Target> (182)
Fatty Acid Synthase,SREBP

>  <Form> (182)
hydrobromide

>  <CAS> (182)
298197-04-3

>  <URL> (182)
https://www.selleckchem.com/products/fatostatin-hbr.html

$$$$
PRIMA-1.cdx
csChFnd80/08012316332D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8647    1.2252    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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  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
M  END
>  <Mol_ID> (183)
3183

>  <Formula> (183)
C9H15NO3

>  <MolWeight> (183)
185.2203

>  <Cat> (183)
S7723

>  <Name> (183)
PRIMA-1

>  <Synonyms> (183)
2,2-Bis(hydroxymethyl)-3-quinuclidinone

>  <Target> (183)
p53

>  <Form> (183)
free base

>  <CAS> (183)
5608-24-2

>  <URL> (183)
http://selleckchem.com/products/prima-1.html

$$$$
S4712 Diethylmaleate.cdx
csChFnd80/08012316332D

 12 11  0  0  0  0  0  0  0  0999 V2000
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    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (184)
3193

>  <Formula> (184)
C8H12O4

>  <MolWeight> (184)
172.17848

>  <Cat> (184)
S4712

>  <Name> (184)
Diethylmaleate

>  <Synonyms> (184)
Diethyl ester, Maleic acid diethyl ester

>  <Target> (184)
NF-¦ÊB,Nrf2

>  <Form> (184)
Free Base

>  <CAS> (184)
141-05-9

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

$$$$
Shikonin.cdx
csChFnd80/08012316332D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 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
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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  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
    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 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
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  6 12  1  0  0  0  0
 10  9  1  0  0  0  0
  8  7  1  0  0  0  0
  7 13  2  0  0  0  0
  3 14  1  0  0  0  0
  9 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
 18 20  1  0  0  0  0
 15 21  1  6  0  0  0
M  END
>  <Mol_ID> (185)
3197

>  <Formula> (185)
C16H16O5

>  <MolWeight> (185)
288.29524

>  <Cat> (185)
S8279

>  <Name> (185)
Shikonin (C.I. 75535)

>  <Synonyms> (185)
Anchusin, Anchusa acid, Alkanna Red, Isoarnebin 4, NSC 252844

>  <Target> (185)
Anti-infection,Chloride Channel,COVID-19,NF-¦ÊB,PKM,Proteasome,TNF-alpha

>  <Form> (185)
free base

>  <CAS> (185)
54952-43-1

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

$$$$
GDC-0084.cdx
csChFnd80/08012316332D

 28 32  0  0  0  0  0  0  0  0999 V2000
    4.9467    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1591    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3716    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3716    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1591    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152    4.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152    2.3674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306    2.0747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6535    0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0458    1.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1591    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3716    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3716    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1591    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5840    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5840    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7965    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0089    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0089    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7965    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623    4.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2213    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 23 28  1  0  0  0  0
M  END
>  <Mol_ID> (186)
3251

>  <Formula> (186)
C18H22N8O2

>  <MolWeight> (186)
382.41968

>  <Cat> (186)
S8163

>  <Name> (186)
Paxalisib (GDC-0084)

>  <Synonyms> (186)
RG7666

>  <Target> (186)
mTOR,PI3K

>  <Form> (186)
free base

>  <CAS> (186)
1382979-44-3

>  <URL> (186)
http://selleckchem.com/products/gdc-0084.html

$$$$
Etomoxir (Na salt).cdx
csChFnd80/08012316332D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1725    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.0725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2367    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7155    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8580    2.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4792    2.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0004    3.9467    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   13.7579    3.4605    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  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
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 15  1  0  0  0  0
 15 18  1  1  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (187)
3257

>  <Formula> (187)
C15H18ClNaO4

>  <MolWeight> (187)
320.74379

>  <Cat> (187)
S8244

>  <Name> (187)
Etomoxir sodium salt

>  <Synonyms> (187)
(R)-(+)-Etomoxir sodium salt

>  <Target> (187)
Apoptosis related,CPT,Transferase

>  <Form> (187)
sodium salt

>  <CAS> (187)
828934-41-4

>  <URL> (187)
http://selleckchem.com/products/etomoxir-na-salt.html

$$$$
CC-115.cdx
csChFnd80/08012316332D

 25 28  0  0  0  0  0  0  0  0999 V2000
    3.4282    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  2  0  0  0  0
  7 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25  7  1  0  0  0  0
M  END
>  <Mol_ID> (188)
3258

>  <Formula> (188)
C16H16N8O

>  <MolWeight> (188)
336.35124

>  <Cat> (188)
S7891

>  <Name> (188)
CC-115

>  <Synonyms> (188)
N/A

>  <Target> (188)
DNA-PK,mTOR

>  <Form> (188)
free base

>  <CAS> (188)
1228013-15-7

>  <URL> (188)
http://selleckchem.com/products/cc-115.html

$$$$
CZ415.cdx
csChFnd80/08012316332D

 32 35  0  0  0  0  0  0  0  0999 V2000
    3.3668    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0353    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6414    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    0.0000    0.0000 N   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
   14.2787    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4912    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (189)
3259

>  <Formula> (189)
C22H29N5O4S

>  <MolWeight> (189)
459.56176

>  <Cat> (189)
S8298

>  <Name> (189)
CZ415

>  <Synonyms> (189)
N/A

>  <Target> (189)
mTOR

>  <Form> (189)
free base

>  <CAS> (189)
1429639-50-8

>  <URL> (189)
http://selleckchem.com/products/cz415.html

$$$$
LM10.cdx
csChFnd80/08012316332D

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M  END
>  <Mol_ID> (190)
3262

>  <Formula> (190)
C11H8FN5

>  <MolWeight> (190)
229.2131232

>  <Cat> (190)
S8368

>  <Name> (190)
LM10

>  <Synonyms> (190)
N/A

>  <Target> (190)
IDO/TDO

>  <Form> (190)
free base

>  <CAS> (190)
1316695-35-8

>  <URL> (190)
http://selleckchem.com/products/lm10.html

$$$$
APR-246 (PRIMA-1MET).cdx
csChFnd80/08012316332D

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M  END
>  <Mol_ID> (191)
3267

>  <Formula> (191)
C10H17NO3

>  <MolWeight> (191)
199.24688

>  <Cat> (191)
S7724

>  <Name> (191)
Eprenetapopt (APR-246)

>  <Synonyms> (191)
PRIMA-1MET

>  <Target> (191)
Apoptosis related,Autophagy,p53

>  <Form> (191)
free base

>  <CAS> (191)
5291-32-7

>  <URL> (191)
http://selleckchem.com/products/apr-246-prima-1met.html

$$$$
STO-609.cdx
csChFnd80/08012316332D

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M  END
>  <Mol_ID> (192)
3271

>  <Formula> (192)
C19H10N2O3

>  <MolWeight> (192)
314.2943

>  <Cat> (192)
S8274

>  <Name> (192)
STO-609

>  <Synonyms> (192)
N/A

>  <Target> (192)
AMPK,Autophagy,CaMK

>  <Form> (192)
free base

>  <CAS> (192)
52029-86-4

>  <URL> (192)
http://selleckchem.com/products/sto-609.html

$$$$
1400W.cdx
csChFnd80/08012316332D

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M  END
>  <Mol_ID> (193)
3288

>  <Formula> (193)
C10H17Cl2N3

>  <MolWeight> (193)
250.16808

>  <Cat> (193)
S8337

>  <Name> (193)
1400W 2HCl

>  <Synonyms> (193)
N-(3-(Aminomethyl)benzyl)acetamidine

>  <Target> (193)
NOS

>  <Form> (193)
dihydrochloride

>  <CAS> (193)
214358-33-5

>  <URL> (193)
http://selleckchem.com/products/1400w.html

$$$$
YC-1.cdx
csChFnd80/08012316332D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (194)
3318

>  <Formula> (194)
C19H16N2O2

>  <MolWeight> (194)
304.34254

>  <Cat> (194)
S7958

>  <Name> (194)
Lificiguat (YC-1)

>  <Synonyms> (194)
N/A

>  <Target> (194)
Guanylate Cyclase,HIF

>  <Form> (194)
free base

>  <CAS> (194)
170632-47-0

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

$$$$
MK-8617.cdx
csChFnd80/08012316332D

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M  END
>  <Mol_ID> (195)
3328

>  <Formula> (195)
C24H21N5O4

>  <MolWeight> (195)
443.45464

>  <Cat> (195)
S8443

>  <Name> (195)
MK-8617

>  <Synonyms> (195)
N/A

>  <Target> (195)
HIF

>  <Form> (195)
free base

>  <CAS> (195)
1187990-87-9

>  <URL> (195)
http://selleckchem.com/products/mk-8617.html

$$$$
10074-G5.cdx
csChFnd80/08012316332D

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M  END
>  <Mol_ID> (196)
3334

>  <Formula> (196)
C18H12N4O3

>  <MolWeight> (196)
332.31288

>  <Cat> (196)
S8426

>  <Name> (196)
10074-G5

>  <Synonyms> (196)
N/A

>  <Target> (196)
Myc

>  <Form> (196)
free base

>  <CAS> (196)
413611-93-5

>  <URL> (196)
http://selleckchem.com/products/10074-g5.html

$$$$
BAY-876.cdx
csChFnd80/08012316332D

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M  END
>  <Mol_ID> (197)
3347

>  <Formula> (197)
C24H16F4N6O2

>  <MolWeight> (197)
496.4164528

>  <Cat> (197)
S8452

>  <Name> (197)
BAY-876

>  <Synonyms> (197)
N/A

>  <Target> (197)
GLUT

>  <Form> (197)
free base

>  <CAS> (197)
1799753-84-6

>  <URL> (197)
http://selleckchem.com/products/bay-876.html

$$$$
3BDO.cdx
csChFnd80/08012316332D

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M  END
>  <Mol_ID> (198)
3374

>  <Formula> (198)
C18H17NO5

>  <MolWeight> (198)
327.33128

>  <Cat> (198)
S8317

>  <Name> (198)
3BDO

>  <Synonyms> (198)
3-benzyl-5-((2-nitrophenoxy) methyl)-dihydrofuran-2(3H)-one

>  <Target> (198)
Apoptosis related,Autophagy,FKBP,mTOR

>  <Form> (198)
free base

>  <CAS> (198)
890405-51-3

>  <URL> (198)
http://selleckchem.com/products/3bdo.html

$$$$
SF2523.cdx
csChFnd80/08012316332D

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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (199)
3379

>  <Formula> (199)
C19H17NO5S

>  <MolWeight> (199)
371.40698

>  <Cat> (199)
S8589

>  <Name> (199)
SF2523

>  <Synonyms> (199)
N/A

>  <Target> (199)
DNA-PK,Epigenetic Reader Domain,mTOR,PI3K

>  <Form> (199)
free base

>  <CAS> (199)
1174428-47-7

>  <URL> (199)
http://selleckchem.com/products/sf2523.html

$$$$
¦Á-cyano-4-hydroxycinnamic acid(¦Á-CHCA).cdx
csChFnd80/08012316332D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  3  0  0  0  0
M  END
>  <Mol_ID> (200)
3393

>  <Formula> (200)
C10H7NO3

>  <MolWeight> (200)
189.16748

>  <Cat> (200)
S8612

>  <Name> (200)
¦Á-cyano-4-hydroxycinnamic acid(¦Á-CHCA)

>  <Synonyms> (200)
N/A

>  <Target> (200)
MCT

>  <Form> (200)
free base

>  <CAS> (200)
28166-41-8

>  <URL> (200)
http://selleckchem.com/products/alpha-cyano-4-hydroxycinnamic-acid-alpha-chca.html

$$$$
Sodium dichloroacetate(DCA).cdx
csChFnd80/08012316332D

  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> (201)
3394

>  <Formula> (201)
C2HCl2NaO2

>  <MolWeight> (201)
150.92391

>  <Cat> (201)
S8615

>  <Name> (201)
Sodium dichloroacetate (DCA)

>  <Synonyms> (201)
Dichloroacetic acid, bichloroacetic acid, BCA

>  <Target> (201)
Apoptosis related,Dehydrogenase,NKCC,ROS

>  <Form> (201)
sodium salt

>  <CAS> (201)
2156-56-1

>  <URL> (201)
http://selleckchem.com/products/sodium-dichloroacetate-dca.html

$$$$
LW 6.cdx
csChFnd80/08012316332D

 32 36  0  0  0  0  0  0  0  0999 V2000
    4.9683    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3683    1.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0669    2.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    3.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655    3.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669    2.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8669    2.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    2.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1672    3.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5655    3.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2666    4.8463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2643    2.4214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6669    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3690    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7683    1.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4669    2.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7648    3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3655    3.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6690    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4648    4.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7644    6.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8641    4.8522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5649    6.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238    3.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    4.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357    3.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788    1.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944    1.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2688    1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5844    0.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294    2.9551    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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  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
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  7 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  7  1  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
  7 31  1  0  0  0  0
 25 32  1  0  0  0  0
 32 30  1  0  0  0  0
M  END
>  <Mol_ID> (202)
3399

>  <Formula> (202)
C26H29NO5

>  <MolWeight> (202)
435.51216

>  <Cat> (202)
S8441

>  <Name> (202)
LW 6

>  <Synonyms> (202)
CAY10585, AC1-001

>  <Target> (202)
HIF

>  <Form> (202)
free base

>  <CAS> (202)
934593-90-5

>  <URL> (202)
http://selleckchem.com/products/lw-6.html

$$$$
AG-881.cdx
csChFnd80/08012316332D

 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
    6.0622    4.9000    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
    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
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 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
    6.0622    9.1000    0.0000 F   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
    7.2746    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  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> (203)
3401

>  <Formula> (203)
C14H13ClF6N6

>  <MolWeight> (203)
414.7366392

>  <Cat> (203)
S8611

>  <Name> (203)
Vorasidenib (AG-881)

>  <Synonyms> (203)
N/A

>  <Target> (203)
Dehydrogenase

>  <Form> (203)
free base

>  <CAS> (203)
1644545-52-7

>  <URL> (203)
http://selleckchem.com/products/ag-881.html

$$$$
ACSS2 inhibitor.cdx
csChFnd80/08012316332D

 28 31  0  0  0  0  0  0  0  0999 V2000
    5.8531    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    3.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    5.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.9140    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
  5 13  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
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 28 12  1  0  0  0  0
M  END
>  <Mol_ID> (204)
3418

>  <Formula> (204)
C20H18N4O2S2

>  <MolWeight> (204)
410.51252

>  <Cat> (204)
S8588

>  <Name> (204)
ACSS2 inhibitor

>  <Synonyms> (204)
N/A

>  <Target> (204)
ACSS2,RSV

>  <Form> (204)
free base

>  <CAS> (204)
508186-14-9

>  <URL> (204)
http://selleckchem.com/products/acss2-inhibitor.html

$$$$
PF-06409577.cdx
csChFnd80/08012316332D

 24 27  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   10.6414    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2512    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
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  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  7  1  0  0  0  0
M  END
>  <Mol_ID> (205)
3420

>  <Formula> (205)
C19H16ClNO3

>  <MolWeight> (205)
341.78824

>  <Cat> (205)
S8335

>  <Name> (205)
PF-06409577

>  <Synonyms> (205)
N/A

>  <Target> (205)
AMPK

>  <Form> (205)
free base

>  <CAS> (205)
1467057-23-3

>  <URL> (205)
http://selleckchem.com/products/pf-06409577.html

$$$$
PKM2 inhibitor(compound 3k).cdx
csChFnd80/08012316332D

 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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  4  7  1  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
  7 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
 16 18  2  0  0  0  0
 17 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 23  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
>  <Mol_ID> (206)
3423

>  <Formula> (206)
C18H19NO2S2

>  <MolWeight> (206)
345.47896

>  <Cat> (206)
S8616

>  <Name> (206)
PKM2 inhibitor(compound 3k)

>  <Synonyms> (206)
PKM2-IN-1

>  <Target> (206)
PKM

>  <Form> (206)
free base

>  <CAS> (206)
94164-88-2

>  <URL> (206)
http://selleckchem.com/products/pkm2-inhibitor-compound-3k.html

$$$$
Diphenyleneiodonium chloride (DPI).cdx
csChFnd80/08012316332D

 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
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  3  4  2  0  0  0  0
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 10 11  2  0  0  0  0
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 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
M  END
>  <Mol_ID> (207)
3433

>  <Formula> (207)
C12H8ClI

>  <MolWeight> (207)
314.54939

>  <Cat> (207)
S8639

>  <Name> (207)
Diphenyleneiodonium chloride (DPI)

>  <Synonyms> (207)
N/A

>  <Target> (207)
NADPH-oxidase,NOS,ROS,TRP Channel

>  <Form> (207)
chloride

>  <CAS> (207)
4673-26-1

>  <URL> (207)
http://selleckchem.com/products/diphenyleneiodonium-chloride-dpi.html

$$$$
COTI-2.cdx
csChFnd80/08012316332D

 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
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    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
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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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M  END
>  <Mol_ID> (208)
3440

>  <Formula> (208)
C19H22N6S

>  <MolWeight> (208)
366.48318

>  <Cat> (208)
S8580

>  <Name> (208)
COTI-2

>  <Synonyms> (208)
N/A

>  <Target> (208)
p53

>  <Form> (208)
free base

>  <CAS> (208)
1039455-84-9

>  <URL> (208)
http://selleckchem.com/products/coti-2.html

$$$$
PF-06840003.cdx
csChFnd80/08012316332D

 17 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9688    3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9688    6.2522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4014    2.6555    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    3.1785    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
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 14 10  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  2  0  0  0  0
  2 17  1  0  0  0  0
M  END
>  <Mol_ID> (209)
3446

>  <Formula> (209)
C12H9FN2O2

>  <MolWeight> (209)
232.2104632

>  <Cat> (209)
S8657

>  <Name> (209)
PF-06840003

>  <Synonyms> (209)
EOS200271

>  <Target> (209)
IDO/TDO

>  <Form> (209)
free base

>  <CAS> (209)
198474-05-4

>  <URL> (209)
http://selleckchem.com/products/pf-06840003.html

$$$$
3PO.cdx
csChFnd80/08012316332D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  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
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 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
M  END
>  <Mol_ID> (210)
3452

>  <Formula> (210)
C13H10N2O

>  <MolWeight> (210)
210.2313

>  <Cat> (210)
S7639

>  <Name> (210)
3PO

>  <Synonyms> (210)
3-(3-pyridinyl)-1-(4-pyridinyl)-2-propen-1-one

>  <Target> (210)
PFKFB

>  <Form> (210)
free base

>  <CAS> (210)
18550-98-6

>  <URL> (210)
http://selleckchem.com/products/3po.html

$$$$
IDO inhibitor 1.cdx
csChFnd80/08012316332D

 37 40  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    3.3771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.0456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.0456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    3.3771    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
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 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
    7.2746    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    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
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   10.9119    8.4000    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
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  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
  8 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  8  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 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
 18 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  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 20 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (211)
3481

>  <Formula> (211)
C29H35N7O

>  <MolWeight> (211)
497.6345

>  <Cat> (211)
S8557

>  <Name> (211)
IDO inhibitor 1

>  <Synonyms> (211)
N/A

>  <Target> (211)
IDO/TDO

>  <Form> (211)
free base

>  <CAS> (211)
1668565-74-9

>  <URL> (211)
http://selleckchem.com/products/ido-inhibitor-1.html

$$$$
S5200 Diaveridine.cdx
csChFnd80/08012316332D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8587    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0719    2.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    0.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4957    2.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    2.7978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191    2.0819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4957    4.1866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4946    0.0055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    0.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    2.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9307    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  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
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (212)
3550

>  <Formula> (212)
C13H16N4O2

>  <MolWeight> (212)
260.29174

>  <Cat> (212)
S5200

>  <Name> (212)
Diaveridine

>  <Synonyms> (212)
AI3-23935, CCRIS-3784

>  <Target> (212)
DHFR

>  <Form> (212)
free base

>  <CAS> (212)
5355-16-8

>  <URL> (212)
http://selleckchem.com/products/diaveridine.html

$$$$
S5249 Coptisine chloride.cdx
csChFnd80/08012316332D

 25 29  0  0  0  0  0  0  0  0999 V2000
    5.7918    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    2.1001    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7918    4.2001    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
    3.3669    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4292    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    0.2675    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
    9.4292    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7607    4.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7607    6.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5835    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5867    1.4888    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 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 24  1  0  0  0  0
M  END
>  <Mol_ID> (213)
3580

>  <Formula> (213)
C19H14ClNO4

>  <MolWeight> (213)
355.77176

>  <Cat> (213)
S5249

>  <Name> (213)
Coptisine chloride

>  <Synonyms> (213)
Q-100696, NSC-119754

>  <Target> (213)
IDO/TDO

>  <Form> (213)
chloride

>  <CAS> (213)
6020-18-4

>  <URL> (213)
http://selleckchem.com/products/coptisine-chloride.html

$$$$
KPT-9274.cdx
csChFnd80/08012316332D

 45 50  0  0  0  0  0  0  0  0999 V2000
    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
    3.6373    3.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   14.5277    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   17.3277    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7277    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4277    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7277    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3277    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   21.5277    3.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8277    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5277    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6277    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9277    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9277    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.9277    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9176    0.4101    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    8.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    9.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0277    9.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3277    8.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0277    7.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3277   11.0995    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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  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 14  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
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 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
 23 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 23  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
>  <Mol_ID> (214)
3598

>  <Formula> (214)
C35H29F3N4O3

>  <MolWeight> (214)
610.6249696

>  <Cat> (214)
S8444

>  <Name> (214)
KPT 9274 ( ATG-019)

>  <Synonyms> (214)
N/A

>  <Target> (214)
NAMPT,PAK

>  <Form> (214)
free base

>  <CAS> (214)
1643913-93-2

>  <URL> (214)
http://selleckchem.com/products/kpt-9274.html

$$$$
S5097 Methotrexate disodium.cdx
csChFnd80/08012316332D

 35 35  0  0  0  0  0  0  0  0999 V2000
   21.7944    4.8951    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   18.2073    7.0895    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.7940    6.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    4.2059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7940    4.9059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0065    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2189    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4313    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4313    2.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6438    4.9059    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5816    7.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0065    7.0059    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3692    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1567    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1567    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9401    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    4.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    6.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5075    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5075    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933    2.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.0227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    0.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    2.1181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6518    2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    2.8115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  5  4  1  0  0  0  0
  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
 21 23  1  0  0  0  0
 17 21  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (215)
3624

>  <Formula> (215)
C20H20N8Na2O5

>  <MolWeight> (215)
498.40294

>  <Cat> (215)
S5097

>  <Name> (215)
Methotrexate disodium

>  <Synonyms> (215)
N/A

>  <Target> (215)
Dehydrogenase,DHFR

>  <Form> (215)
disodium salt

>  <CAS> (215)
7413-34-5

>  <URL> (215)
http://selleckchem.com/products/methotrexate-disodium.html

$$$$
S5229 Isosorbide dinitrate.cdx
csChFnd80/08012316332D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1387    3.3835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1387    4.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4563    2.9667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7807    2.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7629    5.1851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4204    5.2121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2540    4.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8866    1.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293    4.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237    6.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    1.3400    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9492    6.8536    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.7238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1900    2.3573    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5711    8.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8496    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1433    1.9943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1073    6.1666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 17  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 18  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (216)
3650

>  <Formula> (216)
C6H8N2O8

>  <MolWeight> (216)
236.13632

>  <Cat> (216)
S5229

>  <Name> (216)
Isosorbide dinitrate

>  <Synonyms> (216)
Sorbide nitrate, Sorbidnitrate, Isordil, Nitrosorbide

>  <Target> (216)
Guanylate Cyclase,NOS

>  <Form> (216)
free base

>  <CAS> (216)
87-33-2

>  <URL> (216)
http://selleckchem.com/products/isosorbide-dinitrate.html

$$$$
S5284 Adenosine 5'-monophosphate monohydrate.cdx
csChFnd80/08012316332D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.3849    5.3916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6945    5.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9662    4.0557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5592    6.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023    7.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184    5.1345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719    3.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047    2.9478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3717    7.6632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9178    7.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1143    5.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644    2.2266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0133    1.8154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2045    2.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1285    7.2438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9178    9.3406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372    1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4674    0.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    1.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273    1.1273    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970    2.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907    5.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 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  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (217)
3657

>  <Formula> (217)
C10H16N5O8P

>  <MolWeight> (217)
365.236501

>  <Cat> (217)
S5284

>  <Name> (217)
Adenosine 5'-monophosphate monohydrate

>  <Synonyms> (217)
5'-Adenylic acid, 5'-AMP

>  <Target> (217)
AMPK

>  <Form> (217)
hydrate

>  <CAS> (217)
18422-05-4

>  <URL> (217)
http://selleckchem.com/products/adenosine-5-monophosphate-monohydrate.html

$$$$
S5317 UK 5099.cdx
csChFnd80/08012316332D

 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
    5.5509    7.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1866    7.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1729   10.2624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4290    9.3964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570    3.9899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5814    5.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7571    6.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    5.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    6.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    3.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    4.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1882    2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497    1.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841    0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9893    1.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5551    2.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4290    6.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3070    5.7070    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
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  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
  6 14  1  0  0  0  0
  9 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
  6 15  1  0  0  0  0
  3  8  1  0  0  0  0
 21 22  3  0  0  0  0
  2 21  1  0  0  0  0
M  END
>  <Mol_ID> (218)
3681

>  <Formula> (218)
C18H12N2O2

>  <MolWeight> (218)
288.30008

>  <Cat> (218)
S5317

>  <Name> (218)
UK 5099

>  <Synonyms> (218)
PF-1005023

>  <Target> (218)
Mitochondrial pyruvate carrier

>  <CAS> (218)
56396-35-1

>  <URL> (218)
http://selleckchem.com/products/uk5099.html

$$$$
PK11007.cdx
csChFnd80/08012316332D

 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
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
  7 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <Mol_ID> (219)
3741

>  <Formula> (219)
C6H5ClN2O4S

>  <MolWeight> (219)
236.6329

>  <Cat> (219)
S8728

>  <Name> (219)
PK11000

>  <Synonyms> (219)
N/A

>  <Target> (219)
p53

>  <Form> (219)
free base

>  <CAS> (219)
38275-34-2

>  <URL> (219)
https://www.selleckchem.com/products/pk11000.html

$$$$
S5426 Bromopyruvic acid.cdx
csChFnd80/08012316332D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (220)
3809

>  <Formula> (220)
C3H3BrO3

>  <MolWeight> (220)
166.95812

>  <Cat> (220)
S5426

>  <Name> (220)
Bromopyruvic acid

>  <Synonyms> (220)
3-Bromopyruvic acid, 3-Bromopyruvate, Bromopyruvic acid, Hexokinase II Inhibitor II, 3-BP

>  <Target> (220)
Carbohydrate Metabolism

>  <Form> (220)
free base

>  <CAS> (220)
1113-59-3

>  <URL> (220)
http://selleckchem.com/products/bromopyruvic-acid.html

$$$$
S5545 DL-Serine.cdx
csChFnd80/08012316332D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (221)
3870

>  <Formula> (221)
C3H7NO3

>  <MolWeight> (221)
105.09258

>  <Cat> (221)
S5545

>  <Name> (221)
DL-Serine

>  <Synonyms> (221)
N/A

>  <Target> (221)
PKM

>  <CAS> (221)
302-84-1

>  <URL> (221)
http://selleckchem.com/products/dl-serine.html

$$$$
S4998 2-Aminobenzenesulfonamide.cdx
csChFnd80/08012316332D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4306    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    2.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    2.8006    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506    0.0123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413    4.0162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3413    1.5913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555    3.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123    0.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
>  <Mol_ID> (222)
3924

>  <Formula> (222)
C6H8N2O2S

>  <MolWeight> (222)
172.20492

>  <Cat> (222)
S4998

>  <Name> (222)
2-Aminobenzenesulfonamide

>  <Synonyms> (222)
Orthanilamide, O-Aminobenzenesulfonamide, O-Sulfanilamide, Benzenesulfonamide

>  <Target> (222)
Carbonic Anhydrase

>  <CAS> (222)
3306-62-5

>  <URL> (222)
https://www.selleckchem.com/products/2-aminobenzenesulfonamide.html

$$$$
BMS-986205.cdx
csChFnd80/08012316332D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 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
    6.0622    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 H   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 23 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 24  1  0  0  0  0
 27 29  1  0  0  0  0
 12 30  1  6  0  0  0
 16 31  1  6  0  0  0
M  END
>  <Mol_ID> (223)
3952

>  <Formula> (223)
C24H24ClFN2O

>  <MolWeight> (223)
410.9115632

>  <Cat> (223)
S8629

>  <Name> (223)
Linrodostat (BMS-986205)

>  <Synonyms> (223)
ONO-7701

>  <Target> (223)
IDO/TDO

>  <Form> (223)
free base

>  <CAS> (223)
1923833-60-6

>  <URL> (223)
https://www.selleckchem.com/products/bms-986205.html

$$$$
S5542 7-Nitroindazole.cdx
csChFnd80/08012316332D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.3674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5792    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (224)
3970

>  <Formula> (224)
C7H5N3O2

>  <MolWeight> (224)
163.1335

>  <Cat> (224)
S5542

>  <Name> (224)
7-Nitroindazole

>  <Synonyms> (224)
N/A

>  <Target> (224)
NOS

>  <Form> (224)
free base

>  <CAS> (224)
2942-42-9

>  <URL> (224)
https://www.selleckchem.com/products/7-nitroindazole.html

$$$$
S9374 2',5'-Dihydroxyacetophenone.cdx
csChFnd80/08012316332D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (225)
4022

>  <Formula> (225)
C8H8O3

>  <MolWeight> (225)
152.14732

>  <Cat> (225)
S9374

>  <Name> (225)
2',5'-Dihydroxyacetophenone

>  <Synonyms> (225)
DHAP, 2-Acetylhydroquinone, Quinacetophenone

>  <Target> (225)
ERK,Interleukins,NF-¦ÊB,NOS,TNF-alpha

>  <CAS> (225)
490-78-8

>  <URL> (225)
https://www.selleckchem.com/products/2-5-dihydroxyacetophenone.html

$$$$
S9392 Praeruptorin B.cdx
csChFnd80/08012316332D

 31 33  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    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
    6.0622    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    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
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7534    5.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6533    3.9569    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
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  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 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
  7 21  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 22 23  1  0  0  0  0
 18 22  1  6  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 19  5  1  6  0  0  0
 25 30  1  0  0  0  0
  3 31  1  0  0  0  0
M  END
>  <Mol_ID> (226)
4027

>  <Formula> (226)
C24H26O7

>  <MolWeight> (226)
426.45904

>  <Cat> (226)
S9392

>  <Name> (226)
Praeruptorin B

>  <Target> (226)
Fatty Acid Synthase

>  <CAS> (226)
81740-07-0

>  <URL> (226)
https://www.selleckchem.com/products/praeruptorin-b.html

$$$$
S9404 Pristimerin.cdx
csChFnd80/08012316332D

 35 39  0  0  0  0  0  0  0  0999 V2000
    7.3258    4.1946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3258    5.6209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1048    3.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5100    3.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3258    2.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5100    6.2997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1048    6.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3258    7.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8944    4.1946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1048    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7204    4.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7204    5.6209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5100    7.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8944    5.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6471    3.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8944    1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9254    6.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6834    8.3732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6471    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    4.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098    7.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4103    9.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8005    9.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5904   10.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6820    4.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329    4.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
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  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
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  6 33  1  1  0  0  0
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 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 19  2  0  0  0  0
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 18 22  1  6  0  0  0
 18 23  1  1  0  0  0
 18 21  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  2  0  0  0  0
 24 28  2  0  0  0  0
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 25 30  2  0  0  0  0
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 26 31  1  0  0  0  0
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  9 34  1  1  0  0  0
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M  END
>  <Mol_ID> (227)
4037

>  <Formula> (227)
C30H40O4

>  <MolWeight> (227)
464.6362

>  <Cat> (227)
S9404

>  <Name> (227)
Pristimerin

>  <Target> (227)
Lipase

>  <Form> (227)
free base

>  <CAS> (227)
1258-84-0

>  <URL> (227)
https://www.selleckchem.com/products/pristimerin.html

$$$$

csChFnd80/08012316332D

 17 17  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
    4.8499    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1245    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  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  2  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
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
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 15 16  1  0  0  0  0
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M  END
>  <Mol_ID> (228)
4128

>  <Formula> (228)
C11H16ClN5

>  <MolWeight> (228)
253.73124

>  <Cat> (228)
S5927

>  <Name> (228)
Proguanil

>  <Synonyms> (228)
chlorguanide, chloroguanide

>  <Target> (228)
Anti-infection,DHFR

>  <Form> (228)
Free Base

>  <CAS> (228)
500-92-5

>  <URL> (228)
http://www.selleckchem.com/products/proguanil.html

$$$$

csChFnd80/08012316332D

 17 16  0  0  0  0  0  0  0  0999 V2000
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   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
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   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
  3 13  2  0  0  0  0
  9 14  1  0  0  0  0
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M  END
>  <Mol_ID> (229)
4130

>  <Formula> (229)
C13H22O4

>  <MolWeight> (229)
242.31138

>  <Cat> (229)
S5929

>  <Name> (229)
4-Octyl Itaconate

>  <Synonyms> (229)
N/A

>  <Target> (229)
Nrf2

>  <Form> (229)
Free Base

>  <CAS> (229)
3133-16-2

>  <URL> (229)
http://www.selleckchem.com/products/4-octyl-Itaconate.html

$$$$

csChFnd80/08012316332D

 25 28  0  0  0  0  0  0  0  0999 V2000
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   10.7472    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9596    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1721    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9596    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5348    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  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  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 13  1  0  0  0  0
 15 18  1  0  0  0  0
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 20 16  1  0  0  0  0
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M  END
>  <Mol_ID> (230)
4138

>  <Formula> (230)
C17H16N4O2S2

>  <MolWeight> (230)
372.46454

>  <Cat> (230)
S7302

>  <Name> (230)
TEPP-46 (ML265)

>  <Synonyms> (230)
CID-44246499, NCGC00186528

>  <Target> (230)
PKM

>  <Form> (230)
Free Base

>  <CAS> (230)
1221186-53-3

>  <URL> (230)
http://www.selleckchem.com/products/tepp-46.html

$$$$

csChFnd80/08012316332D

 26 28  0  0  0  0  0  0  0  0999 V2000
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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 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
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  3 10  1  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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 15  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 17 23  1  0  0  0  0
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 16 25  1  1  0  0  0
  7 26  3  0  0  0  0
M  END
>  <Mol_ID> (231)
4141

>  <Formula> (231)
C17H12F3NO4S

>  <MolWeight> (231)
383.3416896

>  <Cat> (231)
S8352

>  <Name> (231)
PT2385

>  <Synonyms> (231)
N/A

>  <Target> (231)
HIF

>  <Form> (231)
Free Base

>  <CAS> (231)
1672665-49-4

>  <URL> (231)
http://www.selleckchem.com/products/pt2385.html

$$$$

csChFnd80/08012316332D

 31 35  0  0  0  0  0  0  0  0999 V2000
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    3.3668    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (232)
4149

>  <Formula> (232)
C24H18ClN3O3

>  <MolWeight> (232)
431.87102

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ex229 (compound 991)

>  <Synonyms> (232)
N/A

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AMPK

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Free Base

>  <CAS> (232)
1219739-36-2

>  <URL> (232)
http://www.selleckchem.com/products/ex229-compound-991.html

$$$$

csChFnd80/08012316332D

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M  END
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4158

>  <Formula> (233)
C25H25F3N6O4S

>  <MolWeight> (233)
562.5640096

>  <Cat> (233)
S8731

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IACS-010759 (IACS-10759)

>  <Synonyms> (233)
N/A

>  <Target> (233)
OXPHOS

>  <Form> (233)
Free Base

>  <CAS> (233)
1570496-34-2

>  <URL> (233)
http://www.selleckchem.com/products/iacs-010759-iacs-10759.html

$$$$

csChFnd80/08012316332D

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>  <Mol_ID> (234)
4159

>  <Formula> (234)
C17H20F3N7O2

>  <MolWeight> (234)
411.3816096

>  <Cat> (234)
S8738

>  <Name> (234)
Bimiralisib (PQR309)

>  <Synonyms> (234)
N/A

>  <Target> (234)
mTOR,PI3K

>  <Form> (234)
Free Base

>  <CAS> (234)
1225037-39-7

>  <URL> (234)
http://www.selleckchem.com/products/pqr309-bimiralisib.html

$$$$

csChFnd80/08012316332D

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>  <Mol_ID> (235)
4174

>  <Formula> (235)
C23H32N2O2

>  <MolWeight> (235)
368.51238

>  <Cat> (235)
S8771

>  <Name> (235)
IDF-11774

>  <Synonyms> (235)
N/A

>  <Target> (235)
HIF

>  <Form> (235)
Free Base

>  <CAS> (235)
1429054-28-3

>  <URL> (235)
http://www.selleckchem.com/products/idf-11774.html

$$$$
S9137 Erianin.cdx
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 19  7  1  0  0  0  0
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 16  8  1  0  0  0  0
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 18 16  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
>  <Mol_ID> (236)
4272

>  <Formula> (236)
C18H22O5

>  <MolWeight> (236)
318.36428

>  <Cat> (236)
S9137

>  <Name> (236)
Erianin

>  <Target> (236)
IDO/TDO

>  <Form> (236)
free base

>  <CAS> (236)
95041-90-0

>  <URL> (236)
https://www.selleckchem.com/products/erianin.html

$$$$
S5577 6-Biopterin.cdx
csChFnd80/08012316332D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8496    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
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  8  4  1  0  0  0  0
M  END
>  <Mol_ID> (237)
4460

>  <Formula> (237)
C9H11N5O3

>  <MolWeight> (237)
237.21534

>  <Cat> (237)
S5577

>  <Name> (237)
6-Biopterin

>  <Synonyms> (237)
L-Biopterin, L-Erythro-Biopterin

>  <Target> (237)
NOS

>  <Form> (237)
free base

>  <CAS> (237)
22150-76-1

>  <URL> (237)
https://www.selleckchem.com/products/6-biopterin.html

$$$$

csChFnd80/08012316332D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  2  0  0  0  0
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 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <Mol_ID> (238)
4630

>  <Formula> (238)
C12H12ClN

>  <MolWeight> (238)
205.68338

>  <Cat> (238)
S5604

>  <Name> (238)
Diphenylamine Hydrochloride

>  <Synonyms> (238)
N-Phenylbenzenamine, Anilinobenzene, C.I. 10355

>  <Target> (238)
OXPHOS

>  <Form> (238)
Hydrochloride

>  <CAS> (238)
537-67-7

>  <URL> (238)
http://www.selleckchem.com/products/diphenylamine-hydrochloride.html

$$$$

csChFnd80/08012316332D

 31 32  0  0  0  0  0  0  0  0999 V2000
    6.0499    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548    2.1042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8448    2.8084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6397    4.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2599    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351    0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2697    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4748    0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300    2.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    5.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3392    5.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    0.7127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4249    4.2169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  2 30  1  1  0  0  0
  3  7  1  6  0  0  0
 10  3  1  0  0  0  0
  4  7  1  0  0  0  0
 16  4  2  0  0  0  0
 21  4  1  0  0  0  0
  9  5  2  0  0  0  0
 14  6  1  0  0  0  0
  8 13  1  1  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 17 11  1  0  0  0  0
 18 11  2  0  0  0  0
 12 19  1  0  0  0  0
 22 13  1  0  0  0  0
 14 23  1  1  0  0  0
 19 20  1  0  0  0  0
 19 25  1  6  0  0  0
 20 24  1  0  0  0  0
 27 21  1  0  0  0  0
 21 28  1  1  0  0  0
 24 22  1  0  0  0  0
 24 26  1  6  0  0  0
 29 27  1  0  0  0  0
 15 31  1  1  0  0  0
M  END
>  <Mol_ID> (239)
4658

>  <Formula> (239)
C23H36O7

>  <MolWeight> (239)
424.52774

>  <Cat> (239)
S5713

>  <Name> (239)
Pravastatin

>  <Synonyms> (239)
CS-514

>  <Target> (239)
HMG-CoA Reductase

>  <Form> (239)
Free Base

>  <CAS> (239)
81093-37-0

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

$$$$

csChFnd80/08012316332D

 41 44  0  0  0  0  0  0  0  0999 V2000
    5.9799    4.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 12  1  0  0  0  0
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  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
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 12 20  2  0  0  0  0
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 20 27  1  0  0  0  0
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 24 29  2  0  0  0  0
 26 30  1  0  0  0  0
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 27 32  1  0  0  0  0
 28 33  2  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
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 39 40  1  0  0  0  0
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M  END
>  <Mol_ID> (240)
4659

>  <Formula> (240)
C33H35FN2O5

>  <MolWeight> (240)
558.6398032

>  <Cat> (240)
S5715

>  <Name> (240)
Atorvastatin

>  <Synonyms> (240)
N/A

>  <Target> (240)
Autophagy,HMG-CoA Reductase

>  <Form> (240)
Free Base

>  <CAS> (240)
134523-00-5

>  <URL> (240)
http://www.selleckchem.com/products/atorvastatin.html

$$$$

csChFnd80/08012316332D

 44 42  0  0  0  0  0  0  0  0999 V2000
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    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
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    8.4870   12.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    9.9509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1334    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  2  0  0  0  0
 40 44  2  0  0  0  0
M  END
>  <Mol_ID> (241)
4674

>  <Formula> (241)
C26H52N6O11S

>  <MolWeight> (241)
656.78968

>  <Cat> (241)
S5742

>  <Name> (241)
Deferoxamine mesylate (Ba 33112)

>  <Synonyms> (241)
Desferrioxamine B, DFOM, NSC 644468

>  <Target> (241)
Autophagy,Beta Amyloid,Ferroptosis,HIF

>  <Form> (241)
mesylate

>  <CAS> (241)
138-14-7

>  <URL> (241)
http://www.selleckchem.com/products/deferoxamine-mesylate.html

$$$$

csChFnd80/08012316332D

 30 32  0  0  0  0  0  0  0  0999 V2000
    7.2522    6.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0437    5.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4720    5.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2522    7.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0437    4.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326    6.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6885    6.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4720    4.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0483    8.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4710    8.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263    3.4652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8326    7.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9067    5.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    4.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263    2.0851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1246    6.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    3.4648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6404    1.4004    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0471    1.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    7.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2920    5.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    2.1081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2107    4.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3086    8.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4688    6.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    1.4016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4688    7.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6944    8.2813    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
 11  5  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  6  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  1  0  0  0
 18 24  1  1  0  0  0
 18 22  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  6  0  0  0
 23 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (242)
4679

>  <Formula> (242)
C21H24O9

>  <MolWeight> (242)
420.40986

>  <Cat> (242)
S5748

>  <Name> (242)
4¡ä-Deoxyphlorizin

>  <Synonyms> (242)
N/A

>  <Target> (242)
GLUT

>  <Form> (242)
Free Base

>  <CAS> (242)
4319-68-0

>  <URL> (242)
http://www.selleckchem.com/products/4-deoxyphlorizin.html

$$$$

csChFnd80/08012316332D

 10  9  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
    1.2124    0.7000    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  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> (243)
4700

>  <Formula> (243)
C6H11NOS2

>  <MolWeight> (243)
177.28764

>  <Cat> (243)
S5771

>  <Name> (243)
Sulforaphane

>  <Synonyms> (243)
N/A

>  <Target> (243)
HDAC,Heme Oxygenase,NF-¦ÊB,Nrf2,ROS

>  <Form> (243)
Free Base

>  <CAS> (243)
4478-93-7

>  <URL> (243)
http://www.selleckchem.com/products/sulforaphane.html

$$$$

csChFnd80/08012316332D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.7921    1.5112    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203    1.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203    3.3477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7855    3.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659    2.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124    5.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196    5.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4550    1.5189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2746    2.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4484    3.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6746    2.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3755    3.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7711    3.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4682    2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7714    1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3781    1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8746    2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4575    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  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  4  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (244)
4713

>  <Formula> (244)
C16H17BrN2S

>  <MolWeight> (244)
349.28858

>  <Cat> (244)
S5791

>  <Name> (244)
Cyclic Pifithrin-¦Á hydrobromide

>  <Synonyms> (244)
N/A

>  <Target> (244)
p53

>  <Form> (244)
hydrobromide

>  <CAS> (244)
511296-88-1

>  <URL> (244)
http://www.selleckchem.com/products/cyclic-pifithrin-hydrobromide.html

$$$$

csChFnd80/08012316332D

 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> (245)
4722

>  <Formula> (245)
C5H10N2O2S

>  <MolWeight> (245)
162.2101

>  <Cat> (245)
S5804

>  <Name> (245)
N-Acetylcysteine amide

>  <Synonyms> (245)
N/A

>  <Target> (245)
HIF,Immunology & Inflammation related,NF-¦ÊB,ROS

>  <Form> (245)
Free Base

>  <CAS> (245)
38520-57-9

>  <URL> (245)
http://www.selleckchem.com/products/n-acetylcysteine-amide.html

$$$$

csChFnd80/08012316332D

 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> (246)
4728

>  <Formula> (246)
C5H10ClN3S

>  <MolWeight> (246)
179.671

>  <Cat> (246)
S5811

>  <Name> (246)
Kevetrin hydrochloride

>  <Synonyms> (246)
Thioureidobutyronitrile HCl

>  <Target> (246)
p53

>  <Form> (246)
hydrochloride

>  <CAS> (246)
66592-89-0

>  <URL> (246)
http://www.selleckchem.com/products/kevetrin-hydrochloride.html

$$$$

csChFnd80/08012316332D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.7986    3.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    2.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992    3.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986    4.8489    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8014    1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003    2.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    2.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986    6.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8856    4.1486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105    5.5486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2014    1.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    3.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3003    2.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0006    1.2140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3992    1.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (247)
4730

>  <Formula> (247)
C12H17N3O3S

>  <MolWeight> (247)
283.34668

>  <Cat> (247)
S5814

>  <Name> (247)
cariporide

>  <Synonyms> (247)
HOE-642

>  <Target> (247)
Sodium Channel

>  <Form> (247)
Free Base

>  <CAS> (247)
159138-80-4

>  <URL> (247)
http://www.selleckchem.com/products/cariporide.html

$$$$

csChFnd80/08012316332D

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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 20  1  0  0  0  0
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 26 27  1  0  0  0  0
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 28 24  1  0  0  0  0
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M  END
>  <Mol_ID> (248)
4754

>  <Formula> (248)
C29H25N3O4S

>  <MolWeight> (248)
511.5915

>  <Cat> (248)
S8790

>  <Name> (248)
ML385

>  <Synonyms> (248)
N/A

>  <Target> (248)
Ferroptosis,Nrf2

>  <Form> (248)
Free Base

>  <CAS> (248)
846557-71-9

>  <URL> (248)
http://www.selleckchem.com/products/ml385.html

$$$$

csChFnd80/08012316332D

 33 37  0  0  0  0  0  0  0  0999 V2000
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   16.0575    0.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 32  2  0  0  0  0
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M  END
>  <Mol_ID> (249)
4756

>  <Formula> (249)
C27H19ClN2O3

>  <MolWeight> (249)
454.90436

>  <Cat> (249)
S8803

>  <Name> (249)
MK-3903

>  <Synonyms> (249)
N/A

>  <Target> (249)
AMPK

>  <Form> (249)
Free Base

>  <CAS> (249)
1219737-12-8

>  <URL> (249)
http://www.selleckchem.com/products/mk-3903.html

$$$$

csChFnd80/08012316332D

 39 43  0  0  0  0  0  0  0  0999 V2000
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 10  1  2  0  0  0  0
 11  2  1  0  0  0  0
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 13  4  1  0  0  0  0
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 16  6  1  0  0  0  0
 17 13  1  0  0  0  0
 18  3  1  0  0  0  0
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 20  7  1  0  0  0  0
 21  7  1  0  0  0  0
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 23 16  1  0  0  0  0
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 25  5  1  0  0  0  0
  5 26  1  1  0  0  0
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  4 28  1  1  0  0  0
 12 29  1  1  0  0  0
 14 30  1  1  0  0  0
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 32 15  1  0  0  0  0
 17 33  1  6  0  0  0
 34 25  1  0  0  0  0
 16 35  1  1  0  0  0
 23 36  1  6  0  0  0
  2  9  1  0  0  0  0
 20 18  1  0  0  0  0
 24 21  1  0  0  0  0
 12  8  1  0  0  0  0
 14  5  1  0  0  0  0
  6 37  1  1  0  0  0
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M  END
>  <Mol_ID> (250)
4797

>  <Formula> (250)
C30H48O6

>  <MolWeight> (250)
504.69852

>  <Cat> (250)
S9502

>  <Name> (250)
Madecassic acid

>  <Synonyms> (250)
Brahmic acid

>  <Target> (250)
COX,Immunology & Inflammation related,Interleukins,NF-¦ÊB,NOS,TNF-alpha

>  <Form> (250)
Free Base

>  <CAS> (250)
18449-41-7

>  <URL> (250)
http://www.selleckchem.com/products/madecassic-acid.html

$$$$

csChFnd80/08012316332D

 38 42  0  0  0  0  0  0  0  0999 V2000
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    8.5957    4.9085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460    2.7956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6463    8.9823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117    0.1519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7196    3.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0345    5.6104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
  1 21  1  6  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  2 22  1  1  0  0  0
  6  3  1  0  0  0  0
 12  3  2  0  0  0  0
  5  4  1  0  0  0  0
 20  4  1  0  0  0  0
  4 23  1  1  0  0  0
  7  4  1  0  0  0  0
 13  5  1  0  0  0  0
  5 33  1  6  0  0  0
 10  6  1  0  0  0  0
  8  6  1  0  0  0  0
  6 32  1  1  0  0  0
 14  7  1  0  0  0  0
 15  7  1  0  0  0  0
  7 31  1  6  0  0  0
 16  8  1  0  0  0  0
 17  8  1  0  0  0  0
  8 24  1  1  0  0  0
 14  9  1  0  0  0  0
 18 10  1  0  0  0  0
 10 26  1  1  0  0  0
 10 35  1  6  0  0  0
 16 11  1  0  0  0  0
 13 12  1  0  0  0  0
 25 15  1  0  0  0  0
 15 28  1  6  0  0  0
 15 29  1  1  0  0  0
 19 17  1  0  0  0  0
 18 30  1  6  0  0  0
 19 18  1  0  0  0  0
 27 20  1  0  0  0  0
 27 25  1  0  0  0  0
 25 34  1  1  0  0  0
 36 28  1  0  0  0  0
 24 37  2  0  0  0  0
 24 38  1  0  0  0  0
M  END
>  <Mol_ID> (251)
4804

>  <Formula> (251)
C30H48O5

>  <MolWeight> (251)
488.69912

>  <Cat> (251)
S9514

>  <Name> (251)
Rotundic acid

>  <Synonyms> (251)
Rutundic acid

>  <Target> (251)
Akt,mTOR,p38 MAPK

>  <Form> (251)
Free Base

>  <CAS> (251)
20137-37-5

>  <URL> (251)
http://www.selleckchem.com/products/rotundic-acid.html

$$$$

csChFnd80/08012316332D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 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
    8.4870    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  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (252)
4859

>  <Formula> (252)
C10H10O2

>  <MolWeight> (252)
162.1852

>  <Cat> (252)
S6221

>  <Name> (252)
Methyl cinnamate

>  <Synonyms> (252)
N/A

>  <Target> (252)
AMPK,CaMK,Tyrosinase

>  <Form> (252)
free base

>  <CAS> (252)
103-26-4

>  <URL> (252)
http://www.selleck.cn/products/methyl-cinnamate.html

$$$$

csChFnd80/08012316332D

 59 65  0  0  0  0  0  0  0  0999 V2000
    2.7179    6.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4265    5.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8177    5.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7252    7.7456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5669    8.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249    8.0866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9376    8.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697    9.9300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294   10.3684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983    9.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983    9.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2429    4.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3072    2.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3243   10.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5367    9.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3243   11.8769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7491   10.4769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9615    9.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9702    8.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1876    7.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4034    8.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4088    9.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1984   10.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4497   10.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8847   11.9918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5134   11.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5910   12.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8188   10.4222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5847   13.2042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   28.9992   13.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7000   14.4096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.0167   15.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6074   15.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8994   14.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6991   11.9877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7167   16.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6343    9.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8468   10.5500    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  1  0  0  0  0
  7  1  1  0  0  0  0
  5  8  1  6  0  0  0
  6  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
 11 12  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 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  2  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  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 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 42  1  0  0  0  0
 45 46  2  0  0  0  0
 43 47  2  0  0  0  0
 44 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 48  1  0  0  0  0
 49 54  2  0  0  0  0
 51 55  2  0  0  0  0
 31 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 32  1  0  0  0  0
M  END
>  <Mol_ID> (253)
5050

>  <Formula> (253)
C42H45ClN8O7S

>  <MolWeight> (253)
841.3741

>  <Cat> (253)
S8762

>  <Name> (253)
dBET6

>  <Synonyms> (253)
N/A

>  <Target> (253)
Apoptosis related,Epigenetic Reader Domain,Myc,PROTAC

>  <Form> (253)
free base

>  <CAS> (253)
1950634-92-0

>  <URL> (253)
http://www.selleck.cn/products/dbet6.html

$$$$

csChFnd80/08012316332D

 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
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    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
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   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
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  1  2  2  0  0  0  0
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 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
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M  END
>  <Mol_ID> (254)
5052

>  <Formula> (254)
C25H26N8O2S2

>  <MolWeight> (254)
534.65634

>  <Cat> (254)
S8778

>  <Name> (254)
UPGL00004

>  <Synonyms> (254)
N/A

>  <Target> (254)
Glutaminase

>  <Form> (254)
free base

>  <CAS> (254)
1890169-95-5

>  <URL> (254)
http://www.selleck.cn/products/upgl00004.html

$$$$

csChFnd80/08012316332D

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  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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  2 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
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M  END
>  <Mol_ID> (255)
5055

>  <Formula> (255)
C18H11F3N2O

>  <MolWeight> (255)
328.2879496

>  <Cat> (255)
S8807

>  <Name> (255)
PFK158

>  <Synonyms> (255)
N/A

>  <Target> (255)
Autophagy,PFKFB

>  <Form> (255)
free base

>  <CAS> (255)
1462249-75-7

>  <URL> (255)
http://www.selleck.cn/products/pfk158.html

$$$$

csChFnd80/08012316332D

 34 36  0  0  0  0  0  0  0  0999 V2000
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  6  1  1  0  0  0  0
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 13 14  1  0  0  0  0
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 18 13  1  0  0  0  0
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  7 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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M  END
>  <Mol_ID> (256)
5111

>  <Formula> (256)
C20H22F9N3O2

>  <MolWeight> (256)
507.3932088

>  <Cat> (256)
S8823

>  <Name> (256)
ABX-1431

>  <Synonyms> (256)
N/A

>  <Target> (256)
Lipase

>  <Form> (256)
Free Base

>  <CAS> (256)
1446817-84-0

>  <URL> (256)
http://www.selleck.cn/products/abx-1431.html

$$$$

csChFnd80/08012316332D

 29 31  0  0  0  0  0  0  0  0999 V2000
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  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
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M  END
>  <Mol_ID> (257)
5125

>  <Formula> (257)
C24H29N3O2

>  <MolWeight> (257)
391.50596

>  <Cat> (257)
S2799

>  <Name> (257)
Daporinad

>  <Synonyms> (257)
FK866, APO866

>  <Target> (257)
Autophagy,NAMPT,Transferase

>  <Form> (257)
Free Base

>  <CAS> (257)
658084-64-1

>  <URL> (257)
http://www.selleck.cn/products/apo866-fk866.html

$$$$

csChFnd80/08012316332D

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M  END
>  <Mol_ID> (258)
5155

>  <Formula> (258)
C6H13NO5

>  <MolWeight> (258)
179.17112

>  <Cat> (258)
S6400

>  <Name> (258)
Glucosamine

>  <Synonyms> (258)
2-amino-2-deoxy-D-glucose

>  <Target> (258)
HIF

>  <Form> (258)
Free Base

>  <CAS> (258)
3416-24-8

>  <URL> (258)
http://www.selleck.cn/products/glucosamine.html

$$$$

csChFnd80/08012316332D

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M  END
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>  <Formula> (259)
C21H20N4O

>  <MolWeight> (259)
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>  <Cat> (259)
S6417

>  <Name> (259)
GK921

>  <Synonyms> (259)
N/A

>  <Target> (259)
Glutaminase

>  <Form> (259)
Free Base

>  <CAS> (259)
1025015-40-0

>  <URL> (259)
http://www.selleck.cn/products/gk921.html

$$$$

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>  <Mol_ID> (260)
5233

>  <Formula> (260)
C20H14ClNO5S

>  <MolWeight> (260)
415.84686

>  <Cat> (260)
S8747

>  <Name> (260)
BAY-8002

>  <Synonyms> (260)
N/A

>  <Target> (260)
MCT

>  <Form> (260)
Free Base

>  <CAS> (260)
724440-27-1

>  <URL> (260)
http://www.selleck.cn/products/bay-8002.html

$$$$

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M  END
>  <Mol_ID> (261)
6500

>  <Formula> (261)
C16H15N3O2

>  <MolWeight> (261)
281.3092

>  <Cat> (261)
S6506

>  <Name> (261)
Compound 401

>  <Synonyms> (261)
N/A

>  <Target> (261)
DNA-PK,mTOR

>  <Form> (261)
free base

>  <CAS> (261)
168425-64-7

>  <URL> (261)
http://www.selleck.cn/products/compound-401.html

$$$$

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>  <Mol_ID> (262)
6508

>  <Formula> (262)
C21H28N8O3S2

>  <MolWeight> (262)
504.62882

>  <Cat> (262)
S6516

>  <Name> (262)
GNE-477

>  <Synonyms> (262)
N/A

>  <Target> (262)
mTOR,PI3K

>  <Form> (262)
free base

>  <CAS> (262)
1032754-81-6

>  <URL> (262)
http://www.selleck.cn/products/gne-477.html

$$$$

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>  <Mol_ID> (263)
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>  <Formula> (263)
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>  <MolWeight> (263)
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>  <Cat> (263)
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>  <Name> (263)
URB602

>  <Synonyms> (263)
N/A

>  <Target> (263)
Lipase

>  <Form> (263)
free base

>  <CAS> (263)
565460-15-3

>  <URL> (263)
http://www.selleck.cn/products/urb602.html

$$$$

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N/A

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Amino acid transporter

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free base

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1855871-76-9

>  <URL> (264)
http://www.selleck.cn/products/v-9302.html

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1000025-07-9

>  <URL> (265)
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>  <Synonyms> (266)
N/A

>  <Target> (266)
NAMPT

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Free Base

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1362154-70-8

>  <URL> (266)
http://www.selleck.cn/products/gne-617.html

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IDO/TDO

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914638-30-5

>  <URL> (267)
http://www.selleck.cn/products/ido-in-1.html

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1472624-85-3

>  <URL> (268)
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M  END
>  <Mol_ID> (269)
6669

>  <Formula> (269)
C30H35N3O3

>  <MolWeight> (269)
485.6172

>  <Cat> (269)
S6753

>  <Name> (269)
CP 640186

>  <Synonyms> (269)
N/A

>  <Target> (269)
Acetyl-CoA carboxylase

>  <Form> (269)
Free Base

>  <CAS> (269)
591778-68-6

>  <URL> (269)
http://www.selleck.cn/products/cp-640186.html

$$$$

csChFnd80/08012316332D

 27 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (270)
6680

>  <Formula> (270)
C22H33ClN2O2

>  <MolWeight> (270)
392.96262

>  <Cat> (270)
S8828

>  <Name> (270)
Gboxin

>  <Synonyms> (270)
N/A

>  <Target> (270)
ATPase,OXPHOS

>  <Form> (270)
Free Base

>  <CAS> (270)
2101315-36-8

>  <URL> (270)
http://www.selleck.cn/products/gboxin.html

$$$$

csChFnd80/08012316332D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (271)
6692

>  <Formula> (271)
C20H14ClF2NO5S

>  <MolWeight> (271)
453.8436664

>  <Cat> (271)
S8878

>  <Name> (271)
NDI-091143

>  <Synonyms> (271)
N/A

>  <Target> (271)
ATP-citrate lyase

>  <Form> (271)
Free Base

>  <CAS> (271)
2375840-87-0

>  <URL> (271)
http://www.selleck.cn/products/ndi-091143.html

$$$$

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 39 43  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (272)
6716

>  <Formula> (272)
C31H41NO4

>  <MolWeight> (272)
491.66154

>  <Cat> (272)
S6647

>  <Name> (272)
Bardoxolone

>  <Synonyms> (272)
CDDO, RTA 401

>  <Target> (272)
Nrf2

>  <Form> (272)
Free Base

>  <CAS> (272)
218600-44-3

>  <URL> (272)
http://www.selleck.cn/products/bardoxolone.html

$$$$

csChFnd80/08012316332D

 30 34  0  0  0  0  0  0  0  0999 V2000
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  1 29  1  0  0  0  0
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  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
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 10 11  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
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 18 20  1  0  0  0  0
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 20 23  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 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
M  END
>  <Mol_ID> (273)
6730

>  <Formula> (273)
C22H20FN3O4

>  <MolWeight> (273)
409.4103032

>  <Cat> (273)
S6666

>  <Name> (273)
FT113

>  <Synonyms> (273)
N/A

>  <Target> (273)
Fatty Acid Synthase

>  <Form> (273)
Free Base

>  <CAS> (273)
1630808-89-7

>  <URL> (273)
http://www.selleck.cn/products/ft113.html

$$$$

csChFnd80/08012316332D

 20 19  0  0  0  0  0  0  0  0999 V2000
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   12.1288    5.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8009    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 16 18  1  0  0  0  0
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M  END
>  <Mol_ID> (274)
6733

>  <Formula> (274)
C11H14ClN3O5

>  <MolWeight> (274)
303.69896

>  <Cat> (274)
S6670

>  <Name> (274)
GPNA (L-¦Ã-Glutamyl-p-nitroanilide)

>  <Synonyms> (274)
N/A

>  <Target> (274)
Amino acid transporter

>  <Form> (274)
Free Base

>  <CAS> (274)
67953-08-6

>  <URL> (274)
http://www.selleck.cn/products/gpna.html

$$$$

csChFnd80/08012316332D

 23 23  0  0  0  0  0  0  0  0999 V2000
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   21.7946    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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M  END
>  <Mol_ID> (275)
6742

>  <Formula> (275)
C19H32O4

>  <MolWeight> (275)
324.45498

>  <Cat> (275)
S6690

>  <Name> (275)
TOFA (5-(Tetradecyloxy)-2-furoic acid)

>  <Synonyms> (275)
RMI14514, MDL14514

>  <Target> (275)
Acetyl-CoA carboxylase

>  <Form> (275)
Free Base

>  <CAS> (275)
54857-86-2

>  <URL> (275)
http://www.selleck.cn/products/tofa-rmi14514.html

$$$$

csChFnd80/08012316332D

 40 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (276)
6747

>  <Formula> (276)
C28H31N3O8S

>  <MolWeight> (276)
569.62604

>  <Cat> (276)
S8893

>  <Name> (276)
Firsocostat (GS-0976)

>  <Synonyms> (276)
NDI-010976, ND-630

>  <Target> (276)
Acetyl-CoA carboxylase

>  <Form> (276)
Free Base

>  <CAS> (276)
1434635-54-7

>  <URL> (276)
http://www.selleck.cn/products/nd-630.html

$$$$

csChFnd80/08012316332D

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M  END
>  <Mol_ID> (277)
6752

>  <Formula> (277)
C18H15ClN4O2

>  <MolWeight> (277)
354.7903

>  <Cat> (277)
S8949

>  <Name> (277)
Olutasidenib (FT-2102)

>  <Synonyms> (277)
N/A

>  <Target> (277)
Dehydrogenase

>  <Form> (277)
Free Base

>  <CAS> (277)
1887014-12-1

>  <URL> (277)
http://www.selleck.cn/products/olutasidenib-ft-2102.html

$$$$

csChFnd80/08012316332D

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 33 34  1  0  0  0  0
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 35 36  1  0  0  0  0
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 37 32  1  0  0  0  0
 37 38  1  6  0  0  0
 36 39  1  6  0  0  0
 35 40  1  1  0  0  0
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M  END
>  <Mol_ID> (278)
6754

>  <Formula> (278)
C33H40O18

>  <MolWeight> (278)
724.6599

>  <Cat> (278)
S9096

>  <Name> (278)
ligustroflavone

>  <Synonyms> (278)
Nuezhenoside

>  <Target> (278)
AMPK

>  <Form> (278)
Free Base

>  <CAS> (278)
260413-62-5

>  <URL> (278)
http://www.selleck.cn/products/ligustroflavone.html

$$$$

csChFnd80/08012316332D

 60 66  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (279)
6755

>  <Formula> (279)
C42H66O14

>  <MolWeight> (279)
794.96504

>  <Cat> (279)
S9116

>  <Name> (279)
Chikusetsusaponin IVa

>  <Synonyms> (279)
Calenduloside F

>  <Target> (279)
AMPK,Immunology & Inflammation related

>  <Form> (279)
Free Base

>  <CAS> (279)
51415-02-2

>  <URL> (279)
http://www.selleck.cn/products/chikusetsusaponin-iva.html

$$$$

csChFnd80/08012316332D

 42 46  0  0  0  0  0  0  0  0999 V2000
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  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
 18 11  1  0  0  0  0
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 21  6  1  0  0  0  0
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 23 15  2  0  0  0  0
 24 26  1  0  0  0  0
 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
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 35 15  1  0  0  0  0
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 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> (280)
6761

>  <Formula> (280)
C28H34O14

>  <MolWeight> (280)
594.56116

>  <Cat> (280)
S9235

>  <Name> (280)
Didymin

>  <Synonyms> (280)
Neoponcirin, Isosakuranetin-7-O-rutinoside

>  <Target> (280)
p53

>  <Form> (280)
Free Base

>  <CAS> (280)
14259-47-3

>  <URL> (280)
http://www.selleck.cn/products/didymin.html

$$$$

csChFnd80/08012316332D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.2538    4.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4037    5.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  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
 10 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 15 19  1  0  0  0  0
 13 15  1  0  0  0  0
 14 20  2  0  0  0  0
  5 10  1  0  0  0  0
 21 22  1  0  0  0  0
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  9 21  1  0  0  0  0
M  END
>  <Mol_ID> (281)
6784

>  <Formula> (281)
C15H16N6O3

>  <MolWeight> (281)
328.32594

>  <Cat> (281)
S6684

>  <Name> (281)
IOX4

>  <Synonyms> (281)
N/A

>  <Target> (281)
HIF

>  <Form> (281)
Free Base

>  <CAS> (281)
1154097-71-8

>  <URL> (281)
http://www.selleck.cn/products/iox4.html

$$$$

csChFnd80/08012316332D

 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
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    5.0373    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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 18 20  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
>  <Mol_ID> (282)
6788

>  <Formula> (282)
C12H15N3O6

>  <MolWeight> (282)
297.264

>  <Cat> (282)
S2427

>  <Name> (282)
Triglycidyl Isocyanurate (Teroxirone)

>  <Synonyms> (282)
Tris(2,3-epoxypropyl) Isocyanurate, TGI, TGIC

>  <Target> (282)
DNA/RNA Synthesis,p53

>  <Form> (282)
Free Base

>  <CAS> (282)
2451-62-9

>  <URL> (282)
http://www.selleckchem.com/products/triglycidyl-isocyanurat.html

$$$$

csChFnd80/08012316332D

 24 27  0  0  0  0  0  0  0  0999 V2000
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    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
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    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
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  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> (283)
6800

>  <Formula> (283)
C17H15N7

>  <MolWeight> (283)
317.3479

>  <Cat> (283)
S8943

>  <Name> (283)
VLX600

>  <Synonyms> (283)
N/A

>  <Target> (283)
Autophagy,Mitochondrial Metabolism,OXPHOS

>  <Form> (283)
Free Base

>  <CAS> (283)
327031-55-0

>  <URL> (283)
http://www.selleckchem.com/products/vlx600.html

$$$$

csChFnd80/08012316332D

 65 70  0  0  0  0  0  0  0  0999 V2000
    2.1000    8.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5000   11.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   11.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.8121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   12.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    7.3873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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6804

>  <Formula> (284)
C46H51F3N6O8S2

>  <MolWeight> (284)
937.0577496

>  <Cat> (284)
S8953

>  <Name> (284)
ASP4132

>  <Synonyms> (284)
N/A

>  <Target> (284)
AMPK

>  <Form> (284)
Free Base

>  <CAS> (284)
1640294-30-9

>  <URL> (284)
http://www.selleckchem.com/products/asp4132.html

$$$$

csChFnd80/08012316332D

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>  <Mol_ID> (285)
6805

>  <Formula> (285)
C26H23N5O2

>  <MolWeight> (285)
437.49312

>  <Cat> (285)
S8961

>  <Name> (285)
Alobresib (GS-5829)

>  <Synonyms> (285)
N/A

>  <Target> (285)
Akt,Apoptosis related,Epigenetic Reader Domain,ERK,Myc,NF-¦ÊB

>  <Form> (285)
Free Base

>  <CAS> (285)
1637771-14-2

>  <URL> (285)
http://www.selleckchem.com/products/alobresib.html

$$$$

csChFnd80/08012316332D

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M  END
>  <Mol_ID> (286)
6810

>  <Formula> (286)
C19H22N4O4S

>  <MolWeight> (286)
402.46738

>  <Cat> (286)
S8980

>  <Name> (286)
SBI-797812

>  <Synonyms> (286)
N/A

>  <Target> (286)
NAMPT

>  <Form> (286)
Free Base

>  <CAS> (286)
2237268-08-3

>  <URL> (286)
http://www.selleckchem.com/products/sbi-797812.html

$$$$

csChFnd80/08012316332D

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M  END
>  <Mol_ID> (287)
6859

>  <Formula> (287)
C14H22O4

>  <MolWeight> (287)
254.32208

>  <Cat> (287)
S8915

>  <Name> (287)
C75 trans

>  <Synonyms> (287)
trans-C75, (¡À)-C75

>  <Target> (287)
Fatty Acid Synthase

>  <Form> (287)
Free Base

>  <CAS> (287)
191282-48-1

>  <URL> (287)
http://www.selleckchem.com/products/c75.html

$$$$

csChFnd80/08012316332D

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  9 13  1  1  0  0  0
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 16 17  1  0  0  0  0
 18 21  1  0  0  0  0
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 21 28  1  0  0  0  0
 22 25  1  0  0  0  0
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 25 27  2  0  0  0  0
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 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (288)
6863

>  <Formula> (288)
C27H32F3IN2O2

>  <MolWeight> (288)
600.4548596

>  <Cat> (288)
S0096

>  <Name> (288)
S-Gboxin

>  <Synonyms> (288)
N/A

>  <Target> (288)
OXPHOS

>  <Form> (288)
Free Base

>  <CAS> (288)
2101317-21-7

>  <URL> (288)
http://www.selleckchem.com/products/s-gboxin.html

$$$$

csChFnd80/08012316332D

 27 29  0  0  0  0  0  0  0  0999 V2000
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   17.6799    3.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 16  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 19  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 19  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 21  2  0  0  0  0
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 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
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 24 27  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (289)
6865

>  <Formula> (289)
C19H18N4O4

>  <MolWeight> (289)
366.37062

>  <Cat> (289)
S0103

>  <Name> (289)
ML327

>  <Synonyms> (289)
N/A

>  <Target> (289)
Apoptosis related,Myc

>  <Form> (289)
Free Base

>  <CAS> (289)
1883510-31-3

>  <URL> (289)
http://www.selleckchem.com/products/ml327.html

$$$$

csChFnd80/08012316332D

 35 37  0  0  0  0  0  0  0  0999 V2000
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   12.1247    2.1000    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
    1.2126    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6374    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9745    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1870    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1491    1.6735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6120    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 34  1  0  0  0  0
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  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 25  2  0  0  0  0
  6 26  2  0  0  0  0
  7 27  2  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
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  9 28  1  0  0  0  0
 10 31  1  0  0  0  0
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 11 13  1  0  0  0  0
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 17 20  1  0  0  0  0
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 19 25  1  0  0  0  0
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 28 30  2  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (290)
6866

>  <Formula> (290)
C25H27N3O6S

>  <MolWeight> (290)
497.56338

>  <Cat> (290)
S0108

>  <Name> (290)
AZ-33

>  <Synonyms> (290)
LDHA Inhibitor 33

>  <Target> (290)
Decarboxylase,LDH

>  <Form> (290)
Free Base

>  <CAS> (290)
1370290-34-8

>  <URL> (290)
http://www.selleckchem.com/products/az-33.html

$$$$

csChFnd80/08012316332D

 32 37  0  0  0  0  0  0  0  0999 V2000
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 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23  3  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
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  4 26  1  0  0  0  0
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 30 32  1  0  0  0  0
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M  END
>  <Mol_ID> (291)
6931

>  <Formula> (291)
C21H25F2N7O2

>  <MolWeight> (291)
445.4657064

>  <Cat> (291)
S8784

>  <Name> (291)
PQR620

>  <Synonyms> (291)
N/A

>  <Target> (291)
mTOR

>  <Form> (291)
Free Base

>  <CAS> (291)
1927857-56-4

>  <URL> (291)
http://www.selleckchem.com/products/pqr620.html

$$$$

csChFnd80/08012316332D

 32 32  0  0  0  0  0  0  0  0999 V2000
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    6.0622    4.9044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    4.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
  4 14  2  0  0  0  0
  5 17  2  0  0  0  0
  6 20  2  0  0  0  0
  7 21  2  0  0  0  0
 12  8  1  1  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 28  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  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
 19 25  1  0  0  0  0
 21 28  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 26 29  2  0  0  0  0
 27 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
M  END
>  <Mol_ID> (292)
6937

>  <Formula> (292)
C22H29N3O7

>  <MolWeight> (292)
447.48156

>  <Cat> (292)
S8892

>  <Name> (292)
JHU395

>  <Synonyms> (292)
N/A

>  <Target> (292)
Glutaminase

>  <Form> (292)
Free Base

>  <CAS> (292)
2079938-92-2

>  <URL> (292)
http://www.selleckchem.com/products/jhu395.html

$$$$

csChFnd80/08012316332D

 27 29  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
  5 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
 19 23  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 16 26  2  0  0  0  0
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M  END
>  <Mol_ID> (293)
6970

>  <Formula> (293)
C19H15Cl2NO4S

>  <MolWeight> (293)
424.2977

>  <Cat> (293)
S0277

>  <Name> (293)
BMS303141

>  <Synonyms> (293)
N/A

>  <Target> (293)
ATP-citrate lyase

>  <Form> (293)
free base

>  <CAS> (293)
943962-47-8

>  <URL> (293)
http://www.selleckchem.com/products/bms303141.html

$$$$

csChFnd80/08012316332D

 25 27  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  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
 17 19  1  0  0  0  0
 16 17  1  0  0  0  0
 15 16  1  0  0  0  0
  1 14  1  0  0  0  0
 20 21  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> (294)
6995

>  <Formula> (294)
C21H24N2O2

>  <MolWeight> (294)
336.42746

>  <Cat> (294)
S0507

>  <Name> (294)
CBL0137

>  <Synonyms> (294)
Curaxin-137, CBL-C137, CBLC137

>  <Target> (294)
NF-¦ÊB,p53

>  <Form> (294)
free base

>  <CAS> (294)
1197996-80-7

>  <URL> (294)
http://www.selleckchem.com/products/cbl-0137.html

$$$$

csChFnd80/08012316332D

 28 30  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  6  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  2  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  9 17  2  0  0  0  0
 11 18  1  6  0  0  0
 12 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 18 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
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (295)
7013

>  <Formula> (295)
C21H22O7

>  <MolWeight> (295)
386.39518

>  <Cat> (295)
S0924

>  <Name> (295)
Pteryxin

>  <Synonyms> (295)
(+)-Pteryxin

>  <Target> (295)
BChE,NOS

>  <Form> (295)
free base

>  <CAS> (295)
13161-75-6

>  <URL> (295)
http://www.selleckchem.com/products/pteryxin.html

$$$$

csChFnd80/08012316332D

 23 24  0  0  0  0  0  0  0  0999 V2000
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   12.1244    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.1124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 12  1  0  0  0  0
  5 10  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 15 17  1  0  0  0  0
 20 23  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
>  <Mol_ID> (296)
7019

>  <Formula> (296)
C18H21N3OS

>  <MolWeight> (296)
327.44384

>  <Cat> (296)
S2176

>  <Name> (296)
Tenovin-3

>  <Synonyms> (296)
N/A

>  <Target> (296)
p53,Sirtuin

>  <Form> (296)
free base

>  <CAS> (296)
1011301-27-1

>  <URL> (296)
http://www.selleckchem.com/products/tenovin-3.html

$$$$

csChFnd80/08012316332D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.0927    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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    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 H   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
    1.2124    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  6  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (297)
7024

>  <Formula> (297)
C10H14O

>  <MolWeight> (297)
150.21756

>  <Cat> (297)
S3205

>  <Name> (297)
Perillaldehyde

>  <Synonyms> (297)
Perilladehyde, Perillal, PAE, PA

>  <Target> (297)
AhR,CCR,Nrf2,ROS

>  <Form> (297)
free base

>  <CAS> (297)
18031-40-8

>  <URL> (297)
http://www.selleckchem.com/products/perillaldehyde.html

$$$$

csChFnd80/08012316332D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4927    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    1.3927    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
    4.8455    3.4927    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
    1.2124    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    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  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
    9.6911    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    4.1879    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  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
  9 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
  8 27  1  0  0  0  0
M  END
>  <Mol_ID> (298)
7060

>  <Formula> (298)
C21H26O6

>  <MolWeight> (298)
374.42754

>  <Cat> (298)
S3261

>  <Name> (298)
Myrislignan

>  <Synonyms> (298)
N/A

>  <Target> (298)
Anti-infection,COX,Interleukins,NF-¦ÊB,NOS,TNF-alpha

>  <Form> (298)
free base

>  <CAS> (298)
171485-39-5

>  <URL> (298)
http://www.selleckchem.com/products/myrislignan.html

$$$$

csChFnd80/08012316332D

 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> (299)
7072

>  <Formula> (299)
C12H16O4

>  <MolWeight> (299)
224.25304

>  <Cat> (299)
S3275

>  <Name> (299)
Senkyunolide I

>  <Synonyms> (299)
SEI, SENI

>  <Target> (299)
Apoptosis related,Bcl-2,Caspase,ERK,Nrf2

>  <Form> (299)
free base

>  <CAS> (299)
94596-28-8

>  <URL> (299)
http://www.selleckchem.com/products/senkyunolide-i.html

$$$$

csChFnd80/08012316332D

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3119    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5223    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7328    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9432    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1536    4.8757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3660    4.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5785    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1552    6.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 11 13  3  0  0  0  0
 13 14  1  0  0  0  0
 14 15  3  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  6  0  0  0
M  END
>  <Mol_ID> (300)
7086

>  <Formula> (300)
C17H24O2

>  <MolWeight> (300)
260.37126

>  <Cat> (300)
S3292

>  <Name> (300)
Falcarindiol

>  <Synonyms> (300)
FAD, (3R,8S)-Falcarindiol, FaDOH

>  <Target> (300)
ERK,Interleukins,JNK,NOS,STAT,TNF-alpha

>  <Form> (300)
free base

>  <CAS> (300)
225110-25-8

>  <URL> (300)
http://www.selleckchem.com/products/falcarindiol.html

$$$$

csChFnd80/08012316332D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.4951    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7903    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    6.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8854    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8754    4.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3878    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 21  1  0  0  0  0
 10 22  2  0  0  0  0
M  END
>  <Mol_ID> (301)
7090

>  <Formula> (301)
C16H12O6

>  <MolWeight> (301)
300.26288

>  <Cat> (301)
S3296

>  <Name> (301)
Hispidulin

>  <Synonyms> (301)
Dinatin

>  <Target> (301)
Akt,AMPK,Apoptosis related,Mitochondrial Metabolism,PI3K,Pim

>  <Form> (301)
free base

>  <CAS> (301)
1447-88-7

>  <URL> (301)
http://www.selleckchem.com/products/hispidulin.html

$$$$

csChFnd80/08012316332D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291   12.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  1  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 23  1  0  0  0  0
  3 24  1  0  0  0  0
M  END
>  <Mol_ID> (302)
7093

>  <Formula> (302)
C19H18NO4+

>  <MolWeight> (302)
324.35052

>  <Cat> (302)
S3299

>  <Name> (302)
Demethyleneberberine

>  <Synonyms> (302)
DMB

>  <Target> (302)
AMPK,Interleukins,NF-¦ÊB,Peroxidases,TNF-alpha

>  <Form> (302)
free base

>  <CAS> (302)
25459-91-0

>  <URL> (302)
http://www.selleckchem.com/products/demethyleneberberine.html

$$$$

csChFnd80/08012316332D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.1951    4.8413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4951    6.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    6.0538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3951    4.8413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0951    3.6289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4951    3.6289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5903    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    7.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    8.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7830    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8757    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9757    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6757    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9757    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0709    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7684    4.8371    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
  1  7  1  1  0  0  0
  3  8  1  1  0  0  0
  5  9  1  1  0  0  0
  6 10  1  6  0  0  0
  4 11  1  6  0  0  0
  8 12  1  0  0  0  0
  7 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
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (303)
7094

>  <Formula> (303)
C21H24O8

>  <MolWeight> (303)
404.41046

>  <Cat> (303)
S3300

>  <Name> (303)
Desoxyrhaponticin

>  <Synonyms> (303)
DC, DES

>  <Target> (303)
Apoptosis related,Carbohydrate Metabolism,Fatty Acid Synthase

>  <Form> (303)
free base

>  <CAS> (303)
30197-14-9

>  <URL> (303)
http://www.selleckchem.com/products/desoxyrhaponticin.html

$$$$

csChFnd80/08012316332D

 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> (304)
7095

>  <Formula> (304)
C25H24O12

>  <MolWeight> (304)
516.45086

>  <Cat> (304)
S3301

>  <Name> (304)
Cynarin

>  <Synonyms> (304)
Cynarine

>  <Target> (304)
CD markers,Glutathione,Nrf2,ROS

>  <Form> (304)
free base

>  <CAS> (304)
30964-13-7

>  <URL> (304)
http://www.selleckchem.com/products/cynarin.html

$$$$

csChFnd80/08012316332D

 24 29  0  0  0  0  0  0  0  0999 V2000
    2.4249    9.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3462   11.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539   12.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845   10.8525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7157    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7159    0.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  2 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  3  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
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
>  <Mol_ID> (305)
7098

>  <Formula> (305)
C19H17NO4

>  <MolWeight> (305)
323.34258

>  <Cat> (305)
S3304

>  <Name> (305)
Stylopine

>  <Synonyms> (305)
(R,S)-Stylopine, Tetrahydrocoptisine

>  <Target> (305)
COX,Interleukins,NOS,PGES,TNF-alpha

>  <Form> (305)
free base

>  <CAS> (305)
4312-32-7

>  <URL> (305)
http://www.selleckchem.com/products/stylopine-trahydocoptisine-.html

$$$$

csChFnd80/08012316332D

 31 35  0  0  0  0  0  0  0  0999 V2000
   10.7237    3.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4448    2.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5910    1.3130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9607    1.0221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6607    2.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8375    2.6740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0146    3.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6221    3.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0530    2.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8758    1.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2684    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2324    3.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3769    4.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  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
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
  5  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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 24 25  1  0  0  0  0
 19 27  2  0  0  0  0
 23 28  1  0  0  0  0
 21 29  1  0  0  0  0
 30 31  1  0  0  0  0
 26 30  1  0  0  0  0
 18 27  1  0  0  0  0
 15 18  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
>  <Mol_ID> (306)
7119

>  <Formula> (306)
C24H28N6O

>  <MolWeight> (306)
416.51872

>  <Cat> (306)
S6850

>  <Name> (306)
NE 52-QQ57

>  <Synonyms> (306)
N/A

>  <Target> (306)
cAMP,COX,GPR,Interleukins,NOS,PGES,TNF-alpha

>  <Form> (306)
free base

>  <CAS> (306)
1401728-56-0

>  <URL> (306)
http://www.selleckchem.com/products/ne-52-qq57.html

$$$$

csChFnd80/08012316332D

 37 39  0  0  0  0  0  0  0  0999 V2000
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    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
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    1.2082   12.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (307)
7120

>  <Formula> (307)
C28H23Cl5N2O2

>  <MolWeight> (307)
596.75942

>  <Cat> (307)
S6851

>  <Name> (307)
RA-190

>  <Synonyms> (307)
N/A

>  <Target> (307)
Autophagy,p53,Proteasome

>  <Form> (307)
free base

>  <CAS> (307)
1617495-03-0

>  <URL> (307)
http://www.selleckchem.com/products/ra-190.html

$$$$

csChFnd80/08012316332D

  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> (308)
7127

>  <Formula> (308)
C2H2NNaO3

>  <MolWeight> (308)
111.03195

>  <Cat> (308)
S6871

>  <Name> (308)
Sodium oxamate

>  <Synonyms> (308)
SO, oxamate sodium, Aminooxoacetic acid sodium salt, Oxamic acid sodium salt

>  <Target> (308)
Apoptosis related,CDK,LDH,ROS

>  <Form> (308)
Sodium

>  <CAS> (308)
565-73-1

>  <URL> (308)
http://www.selleckchem.com/products/sodium-oxamate.html

$$$$

csChFnd80/08012316332D

 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> (309)
7132

>  <Formula> (309)
C20H11N5OS

>  <MolWeight> (309)
369.39924

>  <Cat> (309)
S6882

>  <Name> (309)
HI-TOPK-032

>  <Synonyms> (309)
N/A

>  <Target> (309)
Apoptosis related,Caspase,ERK,p53,PARP,TOPK

>  <Form> (309)
free base

>  <CAS> (309)
487020-03-1

>  <URL> (309)
http://www.selleckchem.com/products/hi-topk-032.html

$$$$

csChFnd80/08012316332D

 37 40  0  0  0  0  0  0  0  0999 V2000
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    9.8572    5.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8168    6.1715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6043    5.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9877    2.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2877    1.5308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3877    2.7433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0877    3.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4877    3.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1877    2.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5877    2.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2877    3.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5877    5.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1877    5.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5105    5.0882    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.8420    4.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8420    3.2556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5105    2.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0780    1.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9631    7.5637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9586    3.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5757    3.2806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0741    4.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3911    1.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948    2.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3120    2.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104    3.7187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6914    4.8069    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
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  6  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  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 13 20  1  0  0  0  0
  9 10  1  0  0  0  0
  8  9  1  0  0  0  0
  4 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 23 26  2  0  0  0  0
 28 29  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 32  1  0  0  0  0
 28 30  1  0  0  0  0
 33 34  3  0  0  0  0
 30 33  1  0  0  0  0
 27 28  1  0  0  0  0
 24 27  1  0  0  0  0
  1 23  1  0  0  0  0
 25 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
>  <Mol_ID> (310)
7149

>  <Formula> (310)
C27H33N5O4S

>  <MolWeight> (310)
523.64702

>  <Cat> (310)
S8449

>  <Name> (310)
VH298

>  <Synonyms> (310)
N/A

>  <Target> (310)
E3 Ligase ,HIF,PROTAC

>  <Form> (310)
free base

>  <CAS> (310)
2097381-85-4

>  <URL> (310)
http://www.selleckchem.com/products/vh298.html

$$$$

csChFnd80/08012316332D

 46 51  0  0  0  0  0  0  0  0999 V2000
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    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
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    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
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   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
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 11 16  1  0  0  0  0
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 15 36  1  0  0  0  0
 15 38  2  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
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 25 27  2  0  0  0  0
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 27 28  1  0  0  0  0
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M  END
>  <Mol_ID> (311)
7153

>  <Formula> (311)
C31H25F2N5O7S

>  <MolWeight> (311)
649.6213064

>  <Cat> (311)
S8590

>  <Name> (311)
GSK 2837808A

>  <Synonyms> (311)
N/A

>  <Target> (311)
Dehydrogenase,LDH

>  <Form> (311)
free base

>  <CAS> (311)
1445879-21-9

>  <URL> (311)
http://www.selleckchem.com/products/gsk-2837808A.html

$$$$

csChFnd80/08012316332D

 12 11  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
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  4  7  1  0  0  0  0
  4  8  1  1  0  0  0
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M  END
>  <Mol_ID> (312)
7154

>  <Formula> (312)
C6H9N3O3

>  <MolWeight> (312)
171.15396

>  <Cat> (312)
S8620

>  <Name> (312)
6-Diazo-5-oxo-L-norleucine

>  <Synonyms> (312)
Diazooxonorleucine, 6-Diazo-5-oxo-L-nor-Leucine, L-6-Diazo-5-oxonorleucine, DON

>  <Target> (312)
Glutaminase

>  <Form> (312)
free base

>  <CAS> (312)
157-03-9

>  <URL> (312)
http://www.selleckchem.com/products/6-diazo-5-oxo-l-norleucine.html

$$$$

csChFnd80/08012316332D

 40 43  0  0  0  0  0  0  0  0999 V2000
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   10.8263    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0263    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0636    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5512    4.3876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1512    6.8124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095    0.6587    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2139    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 34  1  0  0  0  0
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 13 31  1  0  0  0  0
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M  END
>  <Mol_ID> (313)
7161

>  <Formula> (313)
C26H16ClF9N2O2

>  <MolWeight> (313)
594.8560688

>  <Cat> (313)
S8905

>  <Name> (313)
MYCi361

>  <Synonyms> (313)
NUCC-0196361

>  <Target> (313)
Myc

>  <Form> (313)
free base

>  <CAS> (313)
2289690-31-7

>  <URL> (313)
http://www.selleckchem.com/products/myci361.html

$$$$

csChFnd80/08012316332D

 37 40  0  0  0  0  0  0  0  0999 V2000
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   12.5512    3.7289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1512    6.1538    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (314)
7162

>  <Formula> (314)
C25H16Cl2F6N2O2

>  <MolWeight> (314)
561.3031592

>  <Cat> (314)
S8906

>  <Name> (314)
MYCi975

>  <Synonyms> (314)
NUCC-0200975

>  <Target> (314)
Myc

>  <Form> (314)
free base

>  <CAS> (314)
2289691-01-4

>  <URL> (314)
http://www.selleckchem.com/products/myci975.html

$$$$

csChFnd80/08012316332D

 18 20  0  0  0  0  0  0  0  0999 V2000
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    8.6163    5.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2446    5.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
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  7 18  1  0  0  0  0
M  END
>  <Mol_ID> (315)
7176

>  <Formula> (315)
C15H11FN2

>  <MolWeight> (315)
238.2596432

>  <Cat> (315)
S8997

>  <Name> (315)
680C91

>  <Synonyms> (315)
N/A

>  <Target> (315)
IDO/TDO

>  <Form> (315)
free base

>  <CAS> (315)
163239-22-3

>  <URL> (315)
http://www.selleckchem.com/products/680c91.html

$$$$

csChFnd80/08012316332D

 22 23  0  0  0  0  0  0  0  0999 V2000
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   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
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  1  7  1  0  0  0  0
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  4  9  1  0  0  0  0
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 10 12  2  0  0  0  0
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  8 22  1  0  0  0  0
M  END
>  <Mol_ID> (316)
7179

>  <Formula> (316)
C13H16F3N5O

>  <MolWeight> (316)
315.2942496

>  <Cat> (316)
S9604

>  <Name> (316)
IM156

>  <Synonyms> (316)
HL156A

>  <Target> (316)
AMPK,Apoptosis related,OXPHOS

>  <Form> (316)
free base

>  <CAS> (316)
1422365-93-2

>  <URL> (316)
http://www.selleckchem.com/products/im156.html

$$$$

csChFnd80/08012316332D

 21 20  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (317)
7182

>  <Formula> (317)
C18H32O3

>  <MolWeight> (317)
296.44488

>  <Cat> (317)
S9611

>  <Name> (317)
ABTL-0812

>  <Synonyms> (317)
¦Á-Hydroxylinoleic acid

>  <Target> (317)
Akt,Autophagy,mTOR,ROS

>  <Form> (317)
free base

>  <CAS> (317)
57818-44-7

>  <URL> (317)
http://www.selleckchem.com/products/abtl-0812.html

$$$$
