Docetaxel.cdx
csChFnd80/03121816092D

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Microtubule Associated

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114977-28-5

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>  <Name> (1)
Docetaxel.cdx

$$$$
Paclitaxel.cdx
csChFnd80/03121816092D

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>  <Mol_ID> (2)
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>  <Target> (2)
Microtubule Associated

>  <Form> (2)
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>  <Name> (2)
Paclitaxel.cdx

$$$$
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csChFnd80/03121816092D

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HIF

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$$$$
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Proteasome

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csChFnd80/03121816092D

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Telomerase

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Free Base

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Costunolide.cdx

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Genistein

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Topoisomerase
EGFR

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Free Base

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446-72-0

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Genistein.cdx

$$$$
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Free Base

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

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

>  <ALogP> (7)
-0.854

>  <HBA_Count> (7)
7

>  <HBD_Count> (7)
2

>  <Num_RotatableBonds> (7)
1

>  <Name> (7)
Ginkgolide B.cdx

$$$$
resveratrol.cdx
csChFnd80/03121816092D

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>  <Mol_ID> (8)
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>  <Formula> (8)
C14H12O3

>  <MolWeight> (8)
228.24328

>  <Item Name> (8)
Resveratrol

>  <Catalog Number> (8)
S1396

>  <Synonyms> (8)
N/A

>  <Target> (8)
Sirtuin

>  <Form> (8)
Free Base

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

>  <CAS Number> (8)
501-36-0

>  <ALogP> (8)
3.09

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0

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3

>  <Num_RotatableBonds> (8)
2

>  <Name> (8)
resveratrol.cdx

$$$$
5-Aminolevulinic acid hydrochloride.cdx
csChFnd80/03121816092D

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9

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C5H10ClNO3

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167.5908

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5-Aminolevulinic acid hydrochloride

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S2553

>  <Synonyms> (9)
Levulan, ALA

>  <Target> (9)
Others

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Hydrochloride

>  <URL> (9)
http://www.selleckchem.com/products/5-Aminolevulinic-acid-hydrochloride.html

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5451-09-2

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-3.318

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2

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1

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4

>  <Name> (9)
5-Aminolevulinic acid hydrochloride.cdx

$$$$
Reserpine.cdx
csChFnd80/03121816092D

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>  <Mol_ID> (10)
10

>  <Formula> (10)
C33H40N2O9

>  <MolWeight> (10)
608.6787

>  <Item Name> (10)
Reserpine

>  <Catalog Number> (10)
S1601

>  <Synonyms> (10)
N/A

>  <Target> (10)
Others

>  <Form> (10)
Free Base

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

>  <CAS Number> (10)
50-55-5

>  <ALogP> (10)
4.242

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9

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1

>  <Num_RotatableBonds> (10)
10

>  <Name> (10)
Reserpine.cdx

$$$$
Artemether.cdx
csChFnd80/03121816092D

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>  <Mol_ID> (11)
11

>  <Formula> (11)
C16H26O5

>  <MolWeight> (11)
298.37464

>  <Item Name> (11)
Artemether

>  <Catalog Number> (11)
S2264

>  <Synonyms> (11)
SM-224, CGP 56696

>  <Target> (11)
Antifection

>  <Form> (11)
Free Base

>  <URL> (11)
http://www.selleckchem.com/products/Artemether(SM-224).html

>  <CAS Number> (11)
71963-77-4

>  <ALogP> (11)
2.029

>  <HBA_Count> (11)
5

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0

>  <Num_RotatableBonds> (11)
1

>  <Name> (11)
Artemether.cdx

$$$$
Artemisinin.cdx
csChFnd80/03121816092D

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 16  8  1  0  0  0  0
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  3 23  1  1  0  0  0
M  END
>  <Mol_ID> (12)
12

>  <Formula> (12)
C15H22O5

>  <MolWeight> (12)
282.33218

>  <Item Name> (12)
Artemisinin

>  <Catalog Number> (12)
S1282

>  <Synonyms> (12)
Qinghaosu

>  <Target> (12)
Antifection

>  <Form> (12)
Free Base

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

>  <CAS Number> (12)
63968-64-9

>  <ALogP> (12)
1.998

>  <HBA_Count> (12)
5

>  <HBD_Count> (12)
0

>  <Num_RotatableBonds> (12)
0

>  <Name> (12)
Artemisinin.cdx

$$$$
Artesunate.cdx
csChFnd80/03121816092D

 30 33  0  0  0  0  0  0  0  0999 V2000
   11.5918    3.4838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 11  2  1  0  0  0  0
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 16  3  1  0  0  0  0
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 18 19  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (13)
13

>  <Formula> (13)
C19H28O8

>  <MolWeight> (13)
384.42082

>  <Item Name> (13)
Artesunate

>  <Catalog Number> (13)
S2265

>  <Synonyms> (13)
N/A

>  <Target> (13)
STAT

>  <Form> (13)
Free Base

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

>  <CAS Number> (13)
88495-63-0

>  <ALogP> (13)
1.845

>  <HBA_Count> (13)
7

>  <HBD_Count> (13)
0

>  <Num_RotatableBonds> (13)
5

>  <Name> (13)
Artesunate.cdx

$$$$
CETACORT (hydrocortisone).cdx
csChFnd80/03121816092D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (14)
14

>  <Formula> (14)
C21H30O5

>  <MolWeight> (14)
362.4599

>  <Item Name> (14)
Hydrocortisone (Cortisol)

>  <Catalog Number> (14)
S1696

>  <Synonyms> (14)
Cortisol

>  <Target> (14)
Glucocorticoid Receptor

>  <Form> (14)
Free Base

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

>  <CAS Number> (14)
50-23-7

>  <ALogP> (14)
1.283

>  <HBA_Count> (14)
2

>  <HBD_Count> (14)
2

>  <Num_RotatableBonds> (14)
2

>  <Name> (14)
CETACORT (hydrocortisone).cdx

$$$$
ENDOMETRIN (progesterone).cdx
csChFnd80/03121816092D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (15)
15

>  <Formula> (15)
C21H30O2

>  <MolWeight> (15)
314.4617

>  <Item Name> (15)
Progesterone (Prometrium)

>  <Catalog Number> (15)
S1705

>  <Synonyms> (15)
Prometrium, Agolutin, Corlutin

>  <Target> (15)
Estrogen/progestogen Receptor

>  <Form> (15)
Free Base

>  <URL> (15)
http://www.selleckchem.com/products/Progesterone(Prometrium).html

>  <CAS Number> (15)
57-83-0

>  <ALogP> (15)
3.86

>  <HBA_Count> (15)
2

>  <HBD_Count> (15)
0

>  <Num_RotatableBonds> (15)
1

>  <Name> (15)
ENDOMETRIN (progesterone).cdx

$$$$
Daidzein.cdx
csChFnd80/03121816092D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (16)
16

>  <Formula> (16)
C15H10O4

>  <MolWeight> (16)
254.2375

>  <Item Name> (16)
Daidzein

>  <Catalog Number> (16)
S1849

>  <Synonyms> (16)
N/A

>  <Target> (16)
Others

>  <Form> (16)
Free Base

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

>  <CAS Number> (16)
486-66-8

>  <ALogP> (16)
2.382

>  <HBA_Count> (16)
2

>  <HBD_Count> (16)
2

>  <Num_RotatableBonds> (16)
1

>  <Name> (16)
Daidzein.cdx

$$$$
Sclareolide.cdx
csChFnd80/03121816092D

 20 22  0  0  0  0  0  0  0  0999 V2000
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    7.1868    3.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1868    4.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    4.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    3.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    0.9549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5868    3.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5492    2.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0620    4.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9643    1.7975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495    3.9999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  2  1  0  0  0  0
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  7 16  1  0  0  0  0
  2 17  1  6  0  0  0
  6 18  1  6  0  0  0
  5 19  1  1  0  0  0
  1 20  1  1  0  0  0
M  END
>  <Mol_ID> (17)
17

>  <Formula> (17)
C16H26O2

>  <MolWeight> (17)
250.37644

>  <Item Name> (17)
Sclareolide (Norambreinolide)

>  <Catalog Number> (17)
S2355

>  <Synonyms> (17)
Norambreinolide

>  <Target> (17)
Others

>  <Form> (17)
Free Base

>  <URL> (17)
http://www.selleckchem.com/products/Sclareolide(Norambreinolide).html

>  <CAS Number> (17)
564-20-5

>  <ALogP> (17)
3.495

>  <HBA_Count> (17)
2

>  <HBD_Count> (17)
0

>  <Num_RotatableBonds> (17)
0

>  <Name> (17)
Sclareolide.cdx

$$$$
Shikimic acid.cdx
csChFnd80/03121816092D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  1  0  0  0
M  END
>  <Mol_ID> (18)
18

>  <Formula> (18)
C7H10O5

>  <MolWeight> (18)
174.1513

>  <Item Name> (18)
Shikimic acid (Shikimate)

>  <Catalog Number> (18)
S2356

>  <Synonyms> (18)
Shikimate, Bracken fern toxic component, L-Shikimic acid

>  <Target> (18)
Others

>  <Form> (18)
Free Base

>  <URL> (18)
http://www.selleckchem.com/products/Shikimic-acid(Shikimate).html

>  <CAS Number> (18)
138-59-0

>  <ALogP> (18)
-1.154

>  <HBA_Count> (18)
1

>  <HBD_Count> (18)
3

>  <Num_RotatableBonds> (18)
1

>  <Name> (18)
Shikimic acid.cdx

$$$$
Silibinin.cdx
csChFnd80/03121816092D

 35 39  0  0  0  0  0  0  0  0999 V2000
    6.0538    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1159    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3284    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3284    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13  8  1  1  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 13  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  2  0  0  0  0
  2 22  1  6  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 23  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
  1 31  1  1  0  0  0
 31 32  1  0  0  0  0
 14 33  2  0  0  0  0
 18 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
>  <Mol_ID> (19)
19

>  <Formula> (19)
C25H22O10

>  <MolWeight> (19)
482.43618

>  <Item Name> (19)
Silibinin (Silybin)

>  <Catalog Number> (19)
S2357

>  <Synonyms> (19)
Silybin

>  <Target> (19)
Others

>  <Form> (19)
Free Base

>  <URL> (19)
http://www.selleckchem.com/products/Silibinin(Silybin).html

>  <CAS Number> (19)
22888-70-6

>  <ALogP> (19)
2.592

>  <HBA_Count> (19)
5

>  <HBD_Count> (19)
5

>  <Num_RotatableBonds> (19)
4

>  <Name> (19)
Silibinin.cdx

$$$$
Silymarin.cdx
csChFnd80/03121816092D

 35 39  0  0  0  0  0  0  0  0999 V2000
    2.0976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5927    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2927    1.2082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5927    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.8927    3.6331    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.9927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5927    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6903    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  3  7  1  0  0  0  0
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  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
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 18 20  1  0  0  0  0
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 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
  6 28  1  0  0  0  0
  1 29  1  0  0  0  0
 29 30  1  0  0  0  0
  7  8  1  0  0  0  0
  8 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 33  2  0  0  0  0
 24 34  1  0  0  0  0
 26 35  1  0  0  0  0
M  END
>  <Mol_ID> (20)
20

>  <Formula> (20)
C25H22O10

>  <MolWeight> (20)
482.43618

>  <Item Name> (20)
Silymarin (Silybin B)

>  <Catalog Number> (20)
S2358

>  <Synonyms> (20)
Silybin B, Silibinin B

>  <Target> (20)
NULL

>  <Form> (20)
Free Base

>  <URL> (20)
http://www.selleckchem.com/products/Silymarin(Silybin-B).html

>  <CAS Number> (20)
65666-07-1

>  <ALogP> (20)
2.592

>  <HBA_Count> (20)
5

>  <HBD_Count> (20)
5

>  <Num_RotatableBonds> (20)
4

>  <Name> (20)
Silymarin.cdx

$$$$
Sinomenine.cdx
csChFnd80/03121816092D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4207    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    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
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 14  8  1  0  0  0  0
  1 15  1  0  0  0  0
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 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
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 21 23  1  0  0  0  0
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 21 24  1  0  0  0  0
  8 25  1  6  0  0  0
M  END
>  <Mol_ID> (21)
21

>  <Formula> (21)
C19H23NO4

>  <MolWeight> (21)
329.39022

>  <Item Name> (21)
Sinomenine (Cucoline)

>  <Catalog Number> (21)
S2359

>  <Synonyms> (21)
Cucoline, Kukoline, Coculine, Sabianine A

>  <Target> (21)
Others

>  <Form> (21)
Free Base

>  <URL> (21)
http://www.selleckchem.com/products/Sinomenine(Cucoline).html

>  <CAS Number> (21)
115-53-7

>  <ALogP> (21)
1.674

>  <HBA_Count> (21)
3

>  <HBD_Count> (21)
1

>  <Num_RotatableBonds> (21)
2

>  <Name> (21)
Sinomenine.cdx

$$$$
Synephrine.cdx
csChFnd80/03121816092D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (22)
22

>  <Formula> (22)
C9H13NO2

>  <MolWeight> (22)
167.20502

>  <Item Name> (22)
Synephrine (Oxedrine)

>  <Catalog Number> (22)
S2362

>  <Synonyms> (22)
Oxedrine, p-Synephrine, Sympatol, Parasympatol, Sympaethamine

>  <Target> (22)
Androgen Receptor

>  <Form> (22)
Free Base

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

>  <CAS Number> (22)
94-07-5

>  <ALogP> (22)
0.615

>  <HBA_Count> (22)
0

>  <HBD_Count> (22)
3

>  <Num_RotatableBonds> (22)
3

>  <Name> (22)
Synephrine.cdx

$$$$
Tangeretin.cdx
csChFnd80/03121816092D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.5605    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7730    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1978    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0434    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2516    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3523    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 22  1  0  0  0  0
 23 21  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (23)
23

>  <Formula> (23)
C20H20O7

>  <MolWeight> (23)
372.3686

>  <Item Name> (23)
Tangeretin (Tangeritin)

>  <Catalog Number> (23)
S2363

>  <Synonyms> (23)
Tangeritin, Ponkanetin, Pentamethoxyflavone

>  <Target> (23)
ROS

>  <Form> (23)
Free Base

>  <URL> (23)
http://www.selleckchem.com/products/Tangeretin(Tangeritin).html

>  <CAS Number> (23)
481-53-8

>  <ALogP> (23)
3.054

>  <HBA_Count> (23)
7

>  <HBD_Count> (23)
0

>  <Num_RotatableBonds> (23)
6

>  <Name> (23)
Tangeretin.cdx

$$$$
Tanshinone IIA.cdx
csChFnd80/03121816092D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (24)
24

>  <Formula> (24)
C19H18O3

>  <MolWeight> (24)
294.34442

>  <Item Name> (24)
Tanshinone IIA (Tanshinone B)

>  <Catalog Number> (24)
S2365

>  <Synonyms> (24)
Tanshinone B, Tanshinone II

>  <Target> (24)
Lipase

>  <Form> (24)
Free Base

>  <URL> (24)
http://www.selleckchem.com/products/Tanshinone-IIA(Tanshinone-B).html

>  <CAS Number> (24)
568-72-9

>  <ALogP> (24)
4.66

>  <HBA_Count> (24)
3

>  <HBD_Count> (24)
0

>  <Num_RotatableBonds> (24)
0

>  <Name> (24)
Tanshinone IIA.cdx

$$$$
Tetrahydropapaverine hydrochloride.cdx
csChFnd80/03121816092D

 26 27  0  0  0  0  0  0  0  0999 V2000
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    3.6331    4.1951    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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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
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 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (25)
25

>  <Formula> (25)
C20H26ClNO4

>  <MolWeight> (25)
379.87774

>  <Item Name> (25)
Tetrahydropapaverine hydrochloride

>  <Catalog Number> (25)
S2367

>  <Synonyms> (25)
N/A

>  <Target> (25)
Hydroxylase

>  <Form> (25)
Hydrochloride

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

>  <CAS Number> (25)
6429-04-5

>  <ALogP> (25)
3.692

>  <HBA_Count> (25)
4

>  <HBD_Count> (25)
1

>  <Num_RotatableBonds> (25)
6

>  <Name> (25)
Tetrahydropapaverine hydrochloride.cdx

$$$$
Troxerutin.cdx
csChFnd80/03121816092D

 52 56  0  0  0  0  0  0  0  0999 V2000
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   10.8993    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0496    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538   10.4976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413   11.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289   10.4976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    9.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    8.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   10.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
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 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  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
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 26 13  1  6  0  0  0
 26 27  1  0  0  0  0
 28 10  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
  6 33  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 38  1  6  0  0  0
 38 39  1  0  0  0  0
 40 39  1  6  0  0  0
 40 41  1  0  0  0  0
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 31 51  1  1  0  0  0
 29 52  1  1  0  0  0
M  END
>  <Mol_ID> (26)
26

>  <Formula> (26)
C33H42O19

>  <MolWeight> (26)
742.67518

>  <Item Name> (26)
Troxerutin

>  <Catalog Number> (26)
S2369

>  <Synonyms> (26)
Trihydroxyethylrutin, Troxerutin

>  <Target> (26)
Thrombin

>  <Form> (26)
Free Base

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

>  <CAS Number> (26)
7085-55-4

>  <ALogP> (26)
-2.1

>  <HBA_Count> (26)
9

>  <HBD_Count> (26)
10

>  <Num_RotatableBonds> (26)
15

>  <Name> (26)
Troxerutin.cdx

$$$$
Ursolic acid.cdx
csChFnd80/03121816092D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 14 10  1  0  0  0  0
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 18 12  1  0  0  0  0
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 11 35  1  6  0  0  0
 21 36  1  6  0  0  0
M  END
>  <Mol_ID> (27)
27

>  <Formula> (27)
C30H48O3

>  <MolWeight> (27)
456.70032

>  <Item Name> (27)
Ursolic acid (Malol)

>  <Catalog Number> (27)
S2370

>  <Synonyms> (27)
Malol, Prunol, Urson

>  <Target> (27)
Others

>  <Form> (27)
Free Base

>  <URL> (27)
http://www.selleckchem.com/products/Ursolic-acid(Malol).html

>  <CAS Number> (27)
77-52-1

>  <ALogP> (27)
6.327

>  <HBA_Count> (27)
1

>  <HBD_Count> (27)
1

>  <Num_RotatableBonds> (27)
1

>  <Name> (27)
Ursolic acid.cdx

$$$$
Vanillylacetone.cdx
csChFnd80/03121816092D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (28)
28

>  <Formula> (28)
C11H14O3

>  <MolWeight> (28)
194.22706

>  <Item Name> (28)
Vanillylacetone

>  <Catalog Number> (28)
S2371

>  <Synonyms> (28)
N/A

>  <Target> (28)
Others

>  <Form> (28)
Free Base

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

>  <CAS Number> (28)
122-48-5

>  <ALogP> (28)
1.792

>  <HBA_Count> (28)
2

>  <HBD_Count> (28)
1

>  <Num_RotatableBonds> (28)
4

>  <Name> (28)
Vanillylacetone.cdx

$$$$
Xanthone.cdx
csChFnd80/03121816092D

 15 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (29)
29

>  <Formula> (29)
C13H8O2

>  <MolWeight> (29)
196.20142

>  <Item Name> (29)
Xanthone (Genicide)

>  <Catalog Number> (29)
S2372

>  <Synonyms> (29)
Genicide, Benzophenone oxide, Diphenylene ketone oxide

>  <Target> (29)
Others

>  <Form> (29)
Free Base

>  <URL> (29)
http://www.selleckchem.com/products/Xanthone(Genicide).html

>  <CAS Number> (29)
90-47-1

>  <ALogP> (29)
2.964

>  <HBA_Count> (29)
2

>  <HBD_Count> (29)
0

>  <Num_RotatableBonds> (29)
0

>  <Name> (29)
Xanthone.cdx

$$$$
Yohimbine hydrochloride.cdx
csChFnd80/03121816092D

 30 33  0  0  0  0  0  0  0  0999 V2000
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    4.5714    5.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    6.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    6.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    5.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    7.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    7.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9408    5.3177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8776    6.3581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    7.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  3  1  0  0  0  0
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 26 28  2  0  0  0  0
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M  END
>  <Mol_ID> (30)
30

>  <Formula> (30)
C21H27ClN2O3

>  <MolWeight> (30)
390.90368

>  <Item Name> (30)
Yohimbine hydrochloride (Antagonil)

>  <Catalog Number> (30)
S2373

>  <Synonyms> (30)
Antagonil, Yohimbe, Aphrodine hydrochloride, Yohimbine monohydrochloride

>  <Target> (30)
NULL

>  <Form> (30)
Hydrochloride

>  <URL> (30)
http://www.selleckchem.com/products/Yohimbine-hydrochloride(Antagonil).html

>  <CAS Number> (30)
65-19-0

>  <ALogP> (30)
3.204

>  <HBA_Count> (30)
2

>  <HBD_Count> (30)
2

>  <Num_RotatableBonds> (30)
2

>  <Name> (30)
Yohimbine hydrochloride.cdx

$$$$
5-HTP.cdx
csChFnd80/03121816092D

 16 17  0  0  0  0  0  0  0  0999 V2000
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    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (31)
31

>  <Formula> (31)
C11H12N2O3

>  <MolWeight> (31)
220.22458

>  <Item Name> (31)
5-hydroxytryptophan (5-HTP)

>  <Catalog Number> (31)
S2374

>  <Synonyms> (31)
N/A

>  <Target> (31)
Others

>  <Form> (31)
Free Base

>  <URL> (31)
http://www.selleckchem.com/products/5-hydroxytryptophan(5-HTP).html

>  <CAS Number> (31)
56-69-9

>  <ALogP> (31)
-1.554

>  <HBA_Count> (31)
1

>  <HBD_Count> (31)
3

>  <Num_RotatableBonds> (31)
3

>  <Name> (31)
5-HTP.cdx

$$$$
Aloin.cdx
csChFnd80/03121816092D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.6903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6373    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
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  3  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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 12  7  1  0  0  0  0
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 13 14  2  0  0  0  0
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 16  9  1  0  0  0  0
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  1 26  1  6  0  0  0
 26 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 32  2  0  0  0  0
M  END
>  <Mol_ID> (32)
32

>  <Formula> (32)
C21H22O9

>  <MolWeight> (32)
418.39398

>  <Item Name> (32)
Aloin (Barbaloin)

>  <Catalog Number> (32)
S2375

>  <Synonyms> (32)
Barbaloin

>  <Target> (32)
Tyrosinase

>  <Form> (32)
Free Base

>  <URL> (32)
http://www.selleckchem.com/products/Aloin(Barbaloin).html

>  <CAS Number> (32)
1415-73-2

>  <ALogP> (32)
-0.404

>  <HBA_Count> (32)
2

>  <HBD_Count> (32)
7

>  <Num_RotatableBonds> (32)
3

>  <Name> (32)
Aloin.cdx

$$$$
Biochanin A.cdx
csChFnd80/03121816092D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (33)
33

>  <Formula> (33)
C16H12O5

>  <MolWeight> (33)
284.26348

>  <Item Name> (33)
Biochanin A (4-Methylgenistein)

>  <Catalog Number> (33)
S2377

>  <Synonyms> (33)
4-Methylgenistein

>  <Target> (33)
FAAH

>  <Form> (33)
Free Base

>  <URL> (33)
http://www.selleckchem.com/products/Biochanin-A(4-Methylgenistein).html

>  <CAS Number> (33)
491-80-5

>  <ALogP> (33)
2.366

>  <HBA_Count> (33)
3

>  <HBD_Count> (33)
2

>  <Num_RotatableBonds> (33)
2

>  <Name> (33)
Biochanin A.cdx

$$$$
Dioscin.cdx
csChFnd80/03121816092D

 69 77  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (34)
34

>  <Formula> (34)
C45H72O16

>  <MolWeight> (34)
869.04358

>  <Item Name> (34)
Dioscin (Collettiside III)

>  <Catalog Number> (34)
S2379

>  <Synonyms> (34)
Collettiside III, CCRIS 4123

>  <Target> (34)
Others

>  <Form> (34)
Free Base

>  <URL> (34)
http://www.selleckchem.com/products/Dioscin(Collettiside-III).html

>  <CAS Number> (34)
19057-60-4

>  <ALogP> (34)
1.169

>  <HBA_Count> (34)
8

>  <HBD_Count> (34)
8

>  <Num_RotatableBonds> (34)
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>  <Name> (34)
Dioscin.cdx

$$$$
Diosmetin.cdx
csChFnd80/03121816092D

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M  END
>  <Mol_ID> (35)
35

>  <Formula> (35)
C16H12O6

>  <MolWeight> (35)
300.26288

>  <Item Name> (35)
Diosmetin (Luteolin 4-methyl ether)

>  <Catalog Number> (35)
S2380

>  <Synonyms> (35)
Luteolin 4-methyl ether

>  <Target> (35)
P450 (e.g. CYP17)

>  <Form> (35)
Free Base

>  <URL> (35)
http://www.selleckchem.com/products/Diosmetin(Luteolin-4-methyl-ether).html

>  <CAS Number> (35)
520-34-3

>  <ALogP> (35)
2.394

>  <HBA_Count> (35)
3

>  <HBD_Count> (35)
3

>  <Num_RotatableBonds> (35)
2

>  <Name> (35)
Diosmetin.cdx

$$$$
D-Mannitol.cdx
csChFnd80/03121816092D

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M  END
>  <Mol_ID> (36)
36

>  <Formula> (36)
C6H14O6

>  <MolWeight> (36)
182.17176

>  <Item Name> (36)
D-Mannitol (Osmitrol)

>  <Catalog Number> (36)
S2381

>  <Synonyms> (36)
Mannitol, Osmitrol, Osmofundin

>  <Target> (36)
Others

>  <Form> (36)
Free Base

>  <URL> (36)
http://www.selleckchem.com/products/D-Mannitol(Osmitrol).html

>  <CAS Number> (36)
69-65-8

>  <ALogP> (36)
-2.941

>  <HBA_Count> (36)
0

>  <HBD_Count> (36)
6

>  <Num_RotatableBonds> (36)
5

>  <Name> (36)
D-Mannitol.cdx

$$$$
Gastrodin.cdx
csChFnd80/03121816092D

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M  END
>  <Mol_ID> (37)
37

>  <Formula> (37)
C13H18O7

>  <MolWeight> (37)
286.27782

>  <Item Name> (37)
Gastrodin (Gastrodine)

>  <Catalog Number> (37)
S2383

>  <Synonyms> (37)
Gastrodine

>  <Target> (37)
Others

>  <Form> (37)
Free Base

>  <URL> (37)
http://www.selleckchem.com/products/Gastrodin(Gastrodine).html

>  <CAS Number> (37)
62499-27-8

>  <ALogP> (37)
-0.947

>  <HBA_Count> (37)
2

>  <HBD_Count> (37)
5

>  <Num_RotatableBonds> (37)
4

>  <Name> (37)
Gastrodin.cdx

$$$$
Hematoxylin.cdx
csChFnd80/03121816092D

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M  END
>  <Mol_ID> (38)
38

>  <Formula> (38)
C16H14O6

>  <MolWeight> (38)
302.27876

>  <Item Name> (38)
Hematoxylin (Hydroxybrazilin)

>  <Catalog Number> (38)
S2384

>  <Synonyms> (38)
Hydroxybrazilin, Natural Black 1

>  <Target> (38)
Others

>  <Form> (38)
Free Base

>  <URL> (38)
http://www.selleckchem.com/products/Hematoxylin(Hydroxybrazilin).html

>  <CAS Number> (38)
517-28-2

>  <ALogP> (38)
1.691

>  <HBA_Count> (38)
1

>  <HBD_Count> (38)
4

>  <Num_RotatableBonds> (38)
0

>  <Name> (38)
Hematoxylin.cdx

$$$$
Hordenine.cdx
csChFnd80/03121816092D

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M  END
>  <Mol_ID> (39)
39

>  <Formula> (39)
C10H15NO

>  <MolWeight> (39)
165.2322

>  <Item Name> (39)
Hordenine

>  <Catalog Number> (39)
S2385

>  <Synonyms> (39)
N,N-dimethyl-4-hydroxyphenylethylamine

>  <Target> (39)
Antifection

>  <Form> (39)
Free Base

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

>  <CAS Number> (39)
539-15-1

>  <ALogP> (39)
1.982

>  <HBA_Count> (39)
0

>  <HBD_Count> (39)
1

>  <Num_RotatableBonds> (39)
3

>  <Name> (39)
Hordenine.cdx

$$$$
Indirubin.cdx
csChFnd80/03121816092D

 20 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    8.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    5.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6476    4.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 13 16  1  0  0  0  0
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 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  2  0  0  0  0
M  END
>  <Mol_ID> (40)
40

>  <Formula> (40)
C16H10N2O2

>  <MolWeight> (40)
262.2628

>  <Item Name> (40)
Indirubin

>  <Catalog Number> (40)
S2386

>  <Synonyms> (40)
N/A

>  <Target> (40)
GSK-3

>  <Form> (40)
Free Base

>  <URL> (40)
http://www.selleckchem.com/products/Indirubin.html

>  <CAS Number> (40)
479-41-4

>  <ALogP> (40)
1.876

>  <HBA_Count> (40)
2

>  <HBD_Count> (40)
2

>  <Num_RotatableBonds> (40)
0

>  <Name> (40)
Indirubin.cdx

$$$$
L-carnitine.cdx
csChFnd80/03121816092D

 11 10  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
    2.4291    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.4024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  5  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
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  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
M  END
>  <Mol_ID> (41)
41

>  <Formula> (41)
C7H15NO3

>  <MolWeight> (41)
161.1989

>  <Item Name> (41)
L-carnitine (Levocarnitine)

>  <Catalog Number> (41)
S2388

>  <Synonyms> (41)
Levocarnitine, Carnitor, vitamin BT, Karnitin

>  <Target> (41)
Others

>  <Form> (41)
quaternary-N  salt

>  <URL> (41)
http://www.selleckchem.com/products/L-carnitine(Levocarnitine).html

>  <CAS Number> (41)
541-15-1

>  <ALogP> (41)
-3.29

>  <HBA_Count> (41)
0

>  <HBD_Count> (41)
1

>  <Num_RotatableBonds> (41)
4

>  <Name> (41)
L-carnitine.cdx

$$$$
Naringin Dihydrochalcone.cdx
csChFnd80/03121816092D

 42 45  0  0  0  0  0  0  0  0999 V2000
    8.4307    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0647    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2733    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4818    9.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
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 21 20  1  1  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 23 27  1  1  0  0  0
 25 28  1  1  0  0  0
 27 29  1  0  0  0  0
 26 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 33 34  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 31 37  1  1  0  0  0
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 33 39  1  1  0  0  0
 32 40  1  1  0  0  0
 34 41  1  6  0  0  0
 24 42  1  6  0  0  0
M  END
>  <Mol_ID> (42)
42

>  <Formula> (42)
C27H34O14

>  <MolWeight> (42)
582.55046

>  <Item Name> (42)
Naringin Dihydrochalcone (Naringin DC)

>  <Catalog Number> (42)
S2389

>  <Synonyms> (42)
Naringin DC

>  <Target> (42)
Phospholipase (e.g. PLA)

>  <Form> (42)
Free Base

>  <URL> (42)
http://www.selleckchem.com/products/Naringin-Dihydrochalcone(Naringin-DC).html

>  <CAS Number> (42)
18916-17-1

>  <ALogP> (42)
-0.032

>  <HBA_Count> (42)
5

>  <HBD_Count> (42)
9

>  <Num_RotatableBonds> (42)
9

>  <Name> (42)
Naringin Dihydrochalcone.cdx

$$$$
Polydatin.cdx
csChFnd80/03121816092D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    2.0927    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  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
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 10 11  2  0  0  0  0
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 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
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 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
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 20 23  1  0  0  0  0
  6 24  1  1  0  0  0
  2 25  1  1  0  0  0
  1 26  1  6  0  0  0
  3 27  1  6  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (43)
43

>  <Formula> (43)
C20H22O8

>  <MolWeight> (43)
390.38388

>  <Item Name> (43)
Polydatin(Piceid)

>  <Catalog Number> (43)
S2390

>  <Synonyms> (43)
Piceid, 3,4,5-Tsg, 3,4,5-Trihydroxystilbene-3-beta-monoglucoside

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

>  <Form> (43)
Free Base

>  <URL> (43)
http://www.selleckchem.com/products/Polydatin(Piceid).html

>  <CAS Number> (43)
65914-17-2

>  <ALogP> (43)
1.16

>  <HBA_Count> (43)
2

>  <HBD_Count> (43)
6

>  <Num_RotatableBonds> (43)
5

>  <Name> (43)
Polydatin.cdx

$$$$
Quercetin.cdx
csChFnd80/03121816092D

 22 24  0  0  0  0  0  0  0  0999 V2000
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    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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  7 13  2  0  0  0  0
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 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (44)
44

>  <Formula> (44)
C15H10O7

>  <MolWeight> (44)
302.2357

>  <Item Name> (44)
Quercetin (Sophoretin)

>  <Catalog Number> (44)
S2391

>  <Synonyms> (44)
Meletin, Quercetine

>  <Target> (44)
PI3K, PKC, Src, Sirtuin

>  <Form> (44)
Free Base

>  <URL> (44)
http://www.selleckchem.com/products/Quercetin(Sophoretin).html

>  <CAS Number> (44)
117-39-5

>  <ALogP> (44)
1.63

>  <HBA_Count> (44)
2

>  <HBD_Count> (44)
5

>  <Num_RotatableBonds> (44)
1

>  <Name> (44)
Quercetin.cdx

$$$$
Sesamin.cdx
csChFnd80/03121816092D

 28 33  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5944    7.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4618    8.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1828    7.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7270    5.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9638    7.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
 10  5  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
 14 18  1  6  0  0  0
 13 19  1  6  0  0  0
 15 20  1  6  0  0  0
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 21 22  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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 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (45)
45

>  <Formula> (45)
C20H18O6

>  <MolWeight> (45)
354.35332

>  <Item Name> (45)
Sesamin (Fagarol)

>  <Catalog Number> (45)
S2392

>  <Synonyms> (45)
Fagarol, Sezamin

>  <Target> (45)
Others

>  <Form> (45)
Free Base

>  <URL> (45)
http://www.selleckchem.com/products/Sesamin(Fagarol).html

>  <CAS Number> (45)
607-80-7

>  <ALogP> (45)
2.237

>  <HBA_Count> (45)
6

>  <HBD_Count> (45)
0

>  <Num_RotatableBonds> (45)
2

>  <Name> (45)
Sesamin.cdx

$$$$
Sorbitol.cdx
csChFnd80/03121816092D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
  3  9  1  6  0  0  0
  4 10  1  1  0  0  0
  5 11  1  1  0  0  0
  6 12  1  1  0  0  0
M  END
>  <Mol_ID> (46)
46

>  <Formula> (46)
C6H14O6

>  <MolWeight> (46)
182.17176

>  <Item Name> (46)
Sorbitol (Glucitol)

>  <Catalog Number> (46)
S2393

>  <Synonyms> (46)
Glucitol

>  <Target> (46)
Others

>  <Form> (46)
Free Base

>  <URL> (46)
http://www.selleckchem.com/products/Sorbitol(Glucitol).html

>  <CAS Number> (46)
50-70-4

>  <ALogP> (46)
-2.941

>  <HBA_Count> (46)
0

>  <HBD_Count> (46)
6

>  <Num_RotatableBonds> (46)
5

>  <Name> (46)
Sorbitol.cdx

$$$$
Naringenin.cdx
csChFnd80/03121816092D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 14 15  2  0  0  0  0
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 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (47)
47

>  <Formula> (47)
C15H12O5

>  <MolWeight> (47)
272.25278

>  <Item Name> (47)
Naringenin

>  <Catalog Number> (47)
S2394

>  <Synonyms> (47)
N/A

>  <Target> (47)
P450

>  <Form> (47)
Free Base

>  <URL> (47)
http://www.selleckchem.com/products/Naringenin.html

>  <CAS Number> (47)
480-41-1

>  <ALogP> (47)
2.373

>  <HBA_Count> (47)
2

>  <HBD_Count> (47)
3

>  <Num_RotatableBonds> (47)
1

>  <Name> (47)
Naringenin.cdx

$$$$
Salidroside.cdx
csChFnd80/03121816092D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  7  1  1  0  0  0
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 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  2 19  1  6  0  0  0
  4 20  1  6  0  0  0
  7 21  1  0  0  0  0
M  END
>  <Mol_ID> (48)
48

>  <Formula> (48)
C14H20O7

>  <MolWeight> (48)
300.3044

>  <Item Name> (48)
Salidroside (Rhodioloside)

>  <Catalog Number> (48)
S2396

>  <Synonyms> (48)
Rhodioloside

>  <Target> (48)
Others

>  <Form> (48)
Free Base

>  <URL> (48)
http://www.selleckchem.com/products/Salidroside-Rhodioloside.html

>  <CAS Number> (48)
10338-51-9

>  <ALogP> (48)
-0.443

>  <HBA_Count> (48)
2

>  <HBD_Count> (48)
5

>  <Num_RotatableBonds> (48)
5

>  <Name> (48)
Salidroside.cdx

$$$$
Palmatine hydrochloride.cdx
csChFnd80/03121816092D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (49)
49

>  <Formula> (49)
C21H22ClNO4

>  <MolWeight> (49)
387.85668

>  <Item Name> (49)
Palmatine chloride

>  <Catalog Number> (49)
S2397

>  <Synonyms> (49)
Palmatine hydrochloride

>  <Target> (49)
Others

>  <Form> (49)
Chloride

>  <URL> (49)
http://www.selleckchem.com/products/Palmatine-chloride.html

>  <CAS Number> (49)
10605-02-4

>  <ALogP> (49)
1.488

>  <HBA_Count> (49)
4

>  <HBD_Count> (49)
0

>  <Num_RotatableBonds> (49)
4

>  <Name> (49)
Palmatine hydrochloride.cdx

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/03121816092D

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M  END
>  <Mol_ID> (50)
50

>  <Formula> (50)
C22H18O11

>  <MolWeight> (50)
458.37172

>  <Item Name> (50)
(-)-Epigallocatechin gallate

>  <Catalog Number> (50)
S2250

>  <Synonyms> (50)
EGCG

>  <Target> (50)
DNA Methyltransferase,HER2,Telomerase,EGFR

>  <Form> (50)
Free Base

>  <URL> (50)
http://www.selleckchem.com/products/(-)-Epigallocatechin-gallate.html

>  <CAS Number> (50)
989-51-5

>  <ALogP> (50)
3.097

>  <HBA_Count> (50)
3

>  <HBD_Count> (50)
8

>  <Num_RotatableBonds> (50)
4

>  <Name> (50)
(-)-Epigallocatechin gallate.cdx

$$$$
(+)-Usniacin.cdx
csChFnd80/03121816092D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (51)
51

>  <Formula> (51)
C18H16O7

>  <MolWeight> (51)
344.31544

>  <Item Name> (51)
(+)-Usniacin (D-Usnic acid)

>  <Catalog Number> (51)
S2252

>  <Synonyms> (51)
D-Usnic acid

>  <Target> (51)
Others

>  <Form> (51)
Free Base

>  <URL> (51)
http://www.selleckchem.com/products/(+)-Usniacin(D-Usnic-acid).html

>  <CAS Number> (51)
7562-61-0

>  <ALogP> (51)
1.087

>  <HBA_Count> (51)
4

>  <HBD_Count> (51)
3

>  <Num_RotatableBonds> (51)
2

>  <Name> (51)
(+)-Usniacin.cdx

$$$$
3-Indolebutyric acid.cdx
csChFnd80/03121816092D

 15 16  0  0  0  0  0  0  0  0999 V2000
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 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (52)
52

>  <Formula> (52)
C12H13NO2

>  <MolWeight> (52)
203.23712

>  <Item Name> (52)
3-Indolebutyric acid (IBA)

>  <Catalog Number> (52)
S2253

>  <Synonyms> (52)
IBA

>  <Target> (52)
Others

>  <Form> (52)
Free Base

>  <URL> (52)
http://www.selleckchem.com/products/3-Indolebutyric-acid(IBA).html

>  <CAS Number> (52)
133-32-4

>  <ALogP> (52)
2.7

>  <HBA_Count> (52)
1

>  <HBD_Count> (52)
1

>  <Num_RotatableBonds> (52)
4

>  <Name> (52)
3-Indolebutyric acid.cdx

$$$$
4-Methylumbelliferone.cdx
csChFnd80/03121816092D

 13 14  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (53)
53

>  <Formula> (53)
C10H8O3

>  <MolWeight> (53)
176.16872

>  <Item Name> (53)
4-Methylumbelliferone (4-MU)

>  <Catalog Number> (53)
S2256

>  <Synonyms> (53)
4-MU

>  <Target> (53)
Others

>  <Form> (53)
Free Base

>  <URL> (53)
http://www.selleckchem.com/products/4-Methylumbelliferone(4-MU).html

>  <CAS Number> (53)
90-33-5

>  <ALogP> (53)
2.104

>  <HBA_Count> (53)
2

>  <HBD_Count> (53)
1

>  <Num_RotatableBonds> (53)
0

>  <Name> (53)
4-Methylumbelliferone.cdx

$$$$
AESCULIN.cdx
csChFnd80/03121816092D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (54)
54

>  <Formula> (54)
C15H16O9

>  <MolWeight> (54)
340.28214

>  <Item Name> (54)
Aesculin (Esculin)

>  <Catalog Number> (54)
S2258

>  <Synonyms> (54)
Esculin

>  <Target> (54)
Others

>  <Form> (54)
Free Base

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

>  <CAS Number> (54)
531-75-9

>  <ALogP> (54)
-0.514

>  <HBA_Count> (54)
4

>  <HBD_Count> (54)
5

>  <Num_RotatableBonds> (54)
3

>  <Name> (54)
AESCULIN.cdx

$$$$
Amygdalin.cdx
csChFnd80/03121816092D

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M  END
>  <Mol_ID> (55)
55

>  <Formula> (55)
C20H27NO11

>  <MolWeight> (55)
457.42848

>  <Item Name> (55)
Amygdalin

>  <Catalog Number> (55)
S2260

>  <Synonyms> (55)
N/A

>  <Target> (55)
Others

>  <Form> (55)
Free Base

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

>  <CAS Number> (55)
29883-15-6

>  <ALogP> (55)
-2.403

>  <HBA_Count> (55)
4

>  <HBD_Count> (55)
7

>  <Num_RotatableBonds> (55)
7

>  <Name> (55)
Amygdalin.cdx

$$$$
Andrographolide.cdx
csChFnd80/03121816092D

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M  END
>  <Mol_ID> (56)
56

>  <Formula> (56)
C20H30O5

>  <MolWeight> (56)
350.4492

>  <Item Name> (56)
Andrographolide

>  <Catalog Number> (56)
S2261

>  <Synonyms> (56)
N/A

>  <Target> (56)
NF-¦ÊB

>  <Form> (56)
Free Base

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

>  <CAS Number> (56)
5508-58-7

>  <ALogP> (56)
2.056

>  <HBA_Count> (56)
2

>  <HBD_Count> (56)
3

>  <Num_RotatableBonds> (56)
3

>  <Name> (56)
Andrographolide.cdx

$$$$
Apigenin.cdx
csChFnd80/03121816092D

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M  END
>  <Mol_ID> (57)
57

>  <Formula> (57)
C15H10O5

>  <MolWeight> (57)
270.2369

>  <Item Name> (57)
Apigenin

>  <Catalog Number> (57)
S2262

>  <Synonyms> (57)
N/A

>  <Target> (57)
P450

>  <Form> (57)
Free Base

>  <URL> (57)
http://www.selleckchem.com/products/Apigenin.html

>  <CAS Number> (57)
520-36-5

>  <ALogP> (57)
2.41

>  <HBA_Count> (57)
2

>  <HBD_Count> (57)
3

>  <Num_RotatableBonds> (57)
1

>  <Name> (57)
Apigenin.cdx

$$$$
Arbutin.cdx
csChFnd80/03121816092D

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>  <Mol_ID> (58)
58

>  <Formula> (58)
C12H16O7

>  <MolWeight> (58)
272.25124

>  <Item Name> (58)
Arbutin (Uva, p-Arbutin)

>  <Catalog Number> (58)
S2263

>  <Synonyms> (58)
Uva, Ursi, p-Arbutin, Hydroquinone ¦Â-D-glucopyranoside

>  <Target> (58)
Estrogen/progestogen Receptor

>  <Form> (58)
Free Base

>  <URL> (58)
http://www.selleckchem.com/products/Arbutin(Uva,-p-Arbutin).html

>  <CAS Number> (58)
497-76-7

>  <ALogP> (58)
-0.584

>  <HBA_Count> (58)
2

>  <HBD_Count> (58)
5

>  <Num_RotatableBonds> (58)
3

>  <Name> (58)
Arbutin.cdx

$$$$
Ipriflavone.cdx
csChFnd80/03121816092D

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M  END
>  <Mol_ID> (59)
59

>  <Formula> (59)
C18H16O3

>  <MolWeight> (59)
280.31784

>  <Item Name> (59)
Ipriflavone

>  <Catalog Number> (59)
S2422

>  <Synonyms> (59)
N/A

>  <Target> (59)
Others

>  <Form> (59)
Free Base

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

>  <CAS Number> (59)
35212-22-7

>  <ALogP> (59)
3.576

>  <HBA_Count> (59)
3

>  <HBD_Count> (59)
0

>  <Num_RotatableBonds> (59)
3

>  <Name> (59)
Ipriflavone.cdx

$$$$
Asiatic acid.cdx
csChFnd80/03121816092D

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M  END
>  <Mol_ID> (60)
60

>  <Formula> (60)
C30H48O5

>  <MolWeight> (60)
488.69912

>  <Item Name> (60)
Asiatic acid

>  <Catalog Number> (60)
S2266

>  <Synonyms> (60)
N/A

>  <Target> (60)
p38 MAPK

>  <Form> (60)
Free Base

>  <URL> (60)
http://www.selleckchem.com/products/Asiatic-acid.html

>  <CAS Number> (60)
464-92-6

>  <ALogP> (60)
4.435

>  <HBA_Count> (60)
1

>  <HBD_Count> (60)
3

>  <Num_RotatableBonds> (60)
2

>  <Name> (60)
Asiatic acid.cdx

$$$$
Baicalein.cdx
csChFnd80/03121816092D

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M  END
>  <Mol_ID> (61)
61

>  <Formula> (61)
C15H10O5

>  <MolWeight> (61)
270.2369

>  <Item Name> (61)
Baicalein

>  <Catalog Number> (61)
S2268

>  <Synonyms> (61)
N/A

>  <Target> (61)
P450

>  <Form> (61)
Free Base

>  <URL> (61)
http://www.selleckchem.com/products/Baicalein.html

>  <CAS Number> (61)
491-67-8

>  <ALogP> (61)
2.41

>  <HBA_Count> (61)
2

>  <HBD_Count> (61)
3

>  <Num_RotatableBonds> (61)
1

>  <Name> (61)
Baicalein.cdx

$$$$
Baicalin.cdx
csChFnd80/03121816092D

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M  END
>  <Mol_ID> (62)
62

>  <Formula> (62)
C21H18O11

>  <MolWeight> (62)
446.36102

>  <Item Name> (62)
Baicalin

>  <Catalog Number> (62)
S2269

>  <Synonyms> (62)
N/A

>  <Target> (62)
GABA Receptor

>  <Form> (62)
Free Base

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

>  <CAS Number> (62)
21967-41-9

>  <ALogP> (62)
0.608

>  <HBA_Count> (62)
5

>  <HBD_Count> (62)
5

>  <Num_RotatableBonds> (62)
4

>  <Name> (62)
Baicalin.cdx

$$$$
Bengenin.cdx
csChFnd80/03121816092D

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>  <Mol_ID> (63)
63

>  <Formula> (63)
C14H16O9

>  <MolWeight> (63)
328.27144

>  <Item Name> (63)
Bergenin (Cuscutin)

>  <Catalog Number> (63)
S2270

>  <Synonyms> (63)
Cuscutin

>  <Target> (63)
Others

>  <Form> (63)
Free Base

>  <URL> (63)
http://www.selleckchem.com/products/Bergenin-(Cuscutin).html

>  <CAS Number> (63)
477-90-7

>  <ALogP> (63)
-0.849

>  <HBA_Count> (63)
4

>  <HBD_Count> (63)
5

>  <Num_RotatableBonds> (63)
2

>  <Name> (63)
Bengenin.cdx

$$$$
Berberine  Hydrochloride.cdx
csChFnd80/03121816092D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6214    0.0802    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
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 18 14  1  0  0  0  0
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 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (64)
64

>  <Formula> (64)
C20H18ClNO4

>  <MolWeight> (64)
371.81422

>  <Item Name> (64)
Berberine chloride

>  <Catalog Number> (64)
S2271

>  <Synonyms> (64)
N/A

>  <Target> (64)
Antifection

>  <Form> (64)
chloride

>  <URL> (64)
http://www.selleckchem.com/products/Berberine-Hydrochloride.html

>  <CAS Number> (64)
633-65-8

>  <ALogP> (64)
1.289

>  <HBA_Count> (64)
4

>  <HBD_Count> (64)
0

>  <Num_RotatableBonds> (64)
2

>  <Name> (64)
Berberine  Hydrochloride.cdx

$$$$
Bilobalide.cdx
csChFnd80/03121816092D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.2921    5.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    4.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    3.4147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9921    3.4147    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4247    4.7462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1595    2.0832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2921    1.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247    2.0832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1247    2.5918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2574    3.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8247    4.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6372    1.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9895    1.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4551    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1247    5.9586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624    0.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
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  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  4  1  0  0  0  0
  4  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
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 13 15  2  0  0  0  0
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 10 17  2  0  0  0  0
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  6 25  1  1  0  0  0
M  END
>  <Mol_ID> (65)
65

>  <Formula> (65)
C15H18O8

>  <MolWeight> (65)
326.29862

>  <Item Name> (65)
Bilobalide

>  <Catalog Number> (65)
S2276

>  <Synonyms> (65)
N/A

>  <Target> (65)
Others

>  <Form> (65)
Free Base

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

>  <CAS Number> (65)
33570-04-6

>  <ALogP> (65)
-0.641

>  <HBA_Count> (65)
6

>  <HBD_Count> (65)
1

>  <Num_RotatableBonds> (65)
1

>  <Name> (65)
Bilobalide.cdx

$$$$
Caffeic acid.cdx
csChFnd80/03121816092D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (66)
66

>  <Formula> (66)
C9H8O4

>  <MolWeight> (66)
180.15742

>  <Item Name> (66)
Caffeic acid

>  <Catalog Number> (66)
S2277

>  <Synonyms> (66)
N/A

>  <Target> (66)
Others

>  <Form> (66)
Free Base

>  <URL> (66)
http://www.selleckchem.com/products/Caffeic-acid.html

>  <CAS Number> (66)
331-39-5

>  <ALogP> (66)
1.443

>  <HBA_Count> (66)
1

>  <HBD_Count> (66)
2

>  <Num_RotatableBonds> (66)
2

>  <Name> (66)
Caffeic acid.cdx

$$$$
Chlorogenic acid.cdx
csChFnd80/03121816092D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 14 15  1  0  0  0  0
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 20 24  1  0  0  0  0
 14 25  2  0  0  0  0
M  END
>  <Mol_ID> (67)
67

>  <Formula> (67)
C16H18O9

>  <MolWeight> (67)
354.30872

>  <Item Name> (67)
Chlorogenic acid

>  <Catalog Number> (67)
S2280

>  <Synonyms> (67)
N/A

>  <Target> (67)
Others

>  <Form> (67)
Free Base

>  <URL> (67)
http://www.selleckchem.com/products/Chlorogenic-acid.html

>  <CAS Number> (67)
327-97-9

>  <ALogP> (67)
-0.34

>  <HBA_Count> (67)
3

>  <HBD_Count> (67)
4

>  <Num_RotatableBonds> (67)
5

>  <Name> (67)
Chlorogenic acid.cdx

$$$$
Chrysin.cdx
csChFnd80/03121816092D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  4  1  0  0  0  0
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 14 15  2  0  0  0  0
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 18 19  2  0  0  0  0
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M  END
>  <Mol_ID> (68)
68

>  <Formula> (68)
C15H10O4

>  <MolWeight> (68)
254.2375

>  <Item Name> (68)
Chrysin

>  <Catalog Number> (68)
S2281

>  <Synonyms> (68)
N/A

>  <Target> (68)
Others

>  <Form> (68)
Free Base

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

>  <CAS Number> (68)
480-40-0

>  <ALogP> (68)
2.652

>  <HBA_Count> (68)
2

>  <HBD_Count> (68)
2

>  <Num_RotatableBonds> (68)
1

>  <Name> (68)
Chrysin.cdx

$$$$
Cinchonidine.cdx
csChFnd80/03121816092D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    3.8087    6.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    7.5861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4485    8.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8734    8.2861    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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 17  1  0  0  0  0
 17 16  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 22  1  1  0  0  0
 12 23  1  1  0  0  0
 19 24  1  1  0  0  0
M  END
>  <Mol_ID> (69)
69

>  <Formula> (69)
C19H22N2O

>  <MolWeight> (69)
294.39078

>  <Item Name> (69)
Cinchonidine

>  <Catalog Number> (69)
S2282

>  <Synonyms> (69)
N/A

>  <Target> (69)
Antifection

>  <Form> (69)
Free Base

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

>  <CAS Number> (69)
485-71-2

>  <ALogP> (69)
2.75

>  <HBA_Count> (69)
1

>  <HBD_Count> (69)
1

>  <Num_RotatableBonds> (69)
3

>  <Name> (69)
Cinchonidine.cdx

$$$$
Cryptotanshinone.cdx
csChFnd80/03121816092D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2166    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.8451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  1  0  0  0
M  END
>  <Mol_ID> (70)
70

>  <Formula> (70)
C19H20O3

>  <MolWeight> (70)
296.3603

>  <Item Name> (70)
Cryptotanshinone

>  <Catalog Number> (70)
S2285

>  <Synonyms> (70)
N/A

>  <Target> (70)
STAT

>  <Form> (70)
Free Base

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

>  <CAS Number> (70)
35825-57-1

>  <ALogP> (70)
3.761

>  <HBA_Count> (70)
3

>  <HBD_Count> (70)
0

>  <Num_RotatableBonds> (70)
0

>  <Name> (70)
Cryptotanshinone.cdx

$$$$
Cyclosporin A.cdx
csChFnd80/03121816092D

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    6.0664    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2831    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9330    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5830    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3663    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4496    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3663   10.5244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.9330   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5788   11.2244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.3621   14.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1455   15.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1370    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6241    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (71)
71

>  <Formula> (71)
C62H111N11O12

>  <MolWeight> (71)
1202.61124

>  <Item Name> (71)
Cyclosporin A (Cyclosporine A)

>  <Catalog Number> (71)
S2286

>  <Synonyms> (71)
Cyclosporine A

>  <Target> (71)
phosphatase

>  <Form> (71)
Free Base

>  <URL> (71)
http://www.selleckchem.com/products/Cyclosporin-A(Cyclosporine-A).html

>  <CAS Number> (71)
59865-13-3

>  <ALogP> (71)
4.333

>  <HBA_Count> (71)
11

>  <HBD_Count> (71)
5

>  <Num_RotatableBonds> (71)
15

>  <Name> (71)
Cyclosporin A.cdx

$$$$
Cytisine.cdx
csChFnd80/03121816092D

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M  END
>  <Mol_ID> (72)
72

>  <Formula> (72)
C11H14N2O

>  <MolWeight> (72)
190.24166

>  <Item Name> (72)
Cytisine (Baphitoxine, Sophorine)

>  <Catalog Number> (72)
S2287

>  <Synonyms> (72)
Baphitoxine, Sophorine

>  <Target> (72)
AChR

>  <Form> (72)
Free Base

>  <URL> (72)
http://www.selleckchem.com/products/Cytisine(Baphitoxine,-Sophorine).html

>  <CAS Number> (72)
485-35-8

>  <ALogP> (72)
-0.338

>  <HBA_Count> (72)
1

>  <HBD_Count> (72)
1

>  <Num_RotatableBonds> (72)
0

>  <Name> (72)
Cytisine.cdx

$$$$
DL-Carnitine hydrochloride.cdx
csChFnd80/03121816092D

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    1.2082    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    2.9313    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2578    2.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (73)
73

>  <Formula> (73)
C7H16ClNO3

>  <MolWeight> (73)
197.65984

>  <Item Name> (73)
DL-Carnitine hydrochloride

>  <Catalog Number> (73)
S2293

>  <Synonyms> (73)
N/A

>  <Target> (73)
Others

>  <Form> (73)
Hydrochloride

>  <URL> (73)
http://www.selleckchem.com/products/DL-Carnitine-hydrochloride.html

>  <CAS Number> (73)
461-05-2

>  <ALogP> (73)
-4.49

>  <HBA_Count> (73)
1

>  <HBD_Count> (73)
1

>  <Num_RotatableBonds> (73)
4

>  <Name> (73)
DL-Carnitine hydrochloride.cdx

$$$$
Emodin.cdx
csChFnd80/03121816092D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (74)
74

>  <Formula> (74)
C15H10O5

>  <MolWeight> (74)
270.2369

>  <Item Name> (74)
Emodin

>  <Catalog Number> (74)
S2295

>  <Synonyms> (74)
N/A

>  <Target> (74)
Dehydrogenase

>  <Form> (74)
Free Base

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

>  <CAS Number> (74)
518-82-1

>  <ALogP> (74)
2.568

>  <HBA_Count> (74)
2

>  <HBD_Count> (74)
3

>  <Num_RotatableBonds> (74)
0

>  <Name> (74)
Emodin.cdx

$$$$
Enoxolone.cdx
csChFnd80/03121816092D

 38 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (75)
75

>  <Formula> (75)
C30H46O4

>  <MolWeight> (75)
470.68384

>  <Item Name> (75)
Enoxolone (Glycyrrhetin)

>  <Catalog Number> (75)
S2296

>  <Synonyms> (75)
Glycyrrhetin, Uralenic acid

>  <Target> (75)
Dehydrogenase

>  <Form> (75)
Free Base

>  <URL> (75)
http://www.selleckchem.com/products/Enoxolone(Glycyrrhetin).html

>  <CAS Number> (75)
471-53-4

>  <ALogP> (75)
5.656

>  <HBA_Count> (75)
2

>  <HBD_Count> (75)
1

>  <Num_RotatableBonds> (75)
1

>  <Name> (75)
Enoxolone.cdx

$$$$
10-Hydroxycamptothecin.cdx
csChFnd80/03121816092D

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M  END
>  <Mol_ID> (76)
76

>  <Formula> (76)
C20H16N2O5

>  <MolWeight> (76)
364.35144

>  <Item Name> (76)
10-Hydroxycamptothecin

>  <Catalog Number> (76)
S2423

>  <Synonyms> (76)
N/A

>  <Target> (76)
Topoisomerase

>  <Form> (76)
Free Base

>  <URL> (76)
http://www.selleckchem.com/products/10-hydroxycamptothecin.html

>  <CAS Number> (76)
19685-09-7

>  <ALogP> (76)
1.504

>  <HBA_Count> (76)
4

>  <HBD_Count> (76)
1

>  <Num_RotatableBonds> (76)
1

>  <Name> (76)
10-Hydroxycamptothecin.cdx

$$$$
Fisetin.cdx
csChFnd80/03121816092D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  1  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
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M  END
>  <Mol_ID> (77)
77

>  <Formula> (77)
C15H10O6

>  <MolWeight> (77)
286.2363

>  <Item Name> (77)
Fisetin (Fustel)

>  <Catalog Number> (77)
S2298

>  <Synonyms> (77)
Fustel, Viset

>  <Target> (77)
Sirtuin

>  <Form> (77)
Free Base

>  <URL> (77)
http://www.selleckchem.com/products/Fisetin(Fustel).html

>  <CAS Number> (77)
528-48-3

>  <ALogP> (77)
1.872

>  <HBA_Count> (77)
2

>  <HBD_Count> (77)
4

>  <Num_RotatableBonds> (77)
1

>  <Name> (77)
Fisetin.cdx

$$$$
Formononetin.cdx
csChFnd80/03121816092D

 20 22  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
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 13 14  2  0  0  0  0
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 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (78)
78

>  <Formula> (78)
C16H12O4

>  <MolWeight> (78)
268.26408

>  <Item Name> (78)
Formononetin (Formononetol)

>  <Catalog Number> (78)
S2299

>  <Synonyms> (78)
Biochanin B, Formononetol

>  <Target> (78)
Others

>  <Form> (78)
Free Base

>  <URL> (78)
http://www.selleckchem.com/products/Formononetin(Formononetol).html

>  <CAS Number> (78)
485-72-3

>  <ALogP> (78)
2.608

>  <HBA_Count> (78)
3

>  <HBD_Count> (78)
1

>  <Num_RotatableBonds> (78)
2

>  <Name> (78)
Formononetin.cdx

$$$$
Fumalic acid.cdx
csChFnd80/03121816092D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (79)
79

>  <Formula> (79)
C10H10O4

>  <MolWeight> (79)
194.184

>  <Item Name> (79)
Fumalic acid (Ferulic acid)

>  <Catalog Number> (79)
S2300

>  <Synonyms> (79)
Ferulic acid

>  <Target> (79)
Others

>  <Form> (79)
Free Base

>  <URL> (79)
http://www.selleckchem.com/products/Fumalic-acid(Ferulic-acid).html

>  <CAS Number> (79)
1135-24-6

>  <ALogP> (79)
1.669

>  <HBA_Count> (79)
2

>  <HBD_Count> (79)
1

>  <Num_RotatableBonds> (79)
3

>  <Name> (79)
Fumalic acid.cdx

$$$$
Gramine.cdx
csChFnd80/03121816092D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (80)
80

>  <Formula> (80)
C11H14N2

>  <MolWeight> (80)
174.24226

>  <Item Name> (80)
Gramine

>  <Catalog Number> (80)
S2304

>  <Synonyms> (80)
N/A

>  <Target> (80)
Others

>  <Form> (80)
Free Base

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

>  <CAS Number> (80)
87-52-5

>  <ALogP> (80)
2.197

>  <HBA_Count> (80)
0

>  <HBD_Count> (80)
1

>  <Num_RotatableBonds> (80)
2

>  <Name> (80)
Gramine.cdx

$$$$

csChFnd80/03121816092D

 67 73  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (81)
81

>  <Formula> (81)
C47H80O17

>  <MolWeight> (81)
917.1279

>  <Item Name> (81)
Gynostemma Extract

>  <Catalog Number> (81)
S2306

>  <Synonyms> (81)
N/A

>  <Target> (81)
Others

>  <Form> (81)
Free Base

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

>  <CAS Number> (81)
80321-63-7

>  <ALogP> (81)
1.059

>  <HBA_Count> (81)
6

>  <HBD_Count> (81)
11

>  <Num_RotatableBonds> (81)
12

$$$$
Rotundine.cdx
csChFnd80/03121816092D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9035    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 14  9  1  0  0  0  0
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 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
  9 27  1  6  0  0  0
M  END
>  <Mol_ID> (82)
82

>  <Formula> (82)
C21H25NO4

>  <MolWeight> (82)
355.4275

>  <Item Name> (82)
Rotundine

>  <Catalog Number> (82)
S2437

>  <Synonyms> (82)
N/A

>  <Target> (82)
Dopamine Receptor

>  <Form> (82)
Free Base

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

>  <CAS Number> (82)
483-14-7

>  <ALogP> (82)
3.599

>  <HBA_Count> (82)
4

>  <HBD_Count> (82)
0

>  <Num_RotatableBonds> (82)
4

>  <Name> (82)
Rotundine.cdx

$$$$
Hesperetin.cdx
csChFnd80/03121816092D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 11 12  2  0  0  0  0
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 16 11  1  0  0  0  0
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 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (83)
83

>  <Formula> (83)
C16H14O6

>  <MolWeight> (83)
302.27876

>  <Item Name> (83)
Hesperetin

>  <Catalog Number> (83)
S2308

>  <Synonyms> (83)
N/A

>  <Target> (83)
Histamine Receptor

>  <Form> (83)
Free Base

>  <URL> (83)
http://www.selleckchem.com/products/Hesperetin.html

>  <CAS Number> (83)
520-33-2

>  <ALogP> (83)
2.357

>  <HBA_Count> (83)
3

>  <HBD_Count> (83)
3

>  <Num_RotatableBonds> (83)
2

>  <Name> (83)
Hesperetin.cdx

$$$$
Hesperidin.cdx
csChFnd80/03121816092D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2704    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2082    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3326    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5408   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7532   12.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   11.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1739   13.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 10  8  1  1  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  1  0  0  0
  3 29  1  1  0  0  0
 15 30  1  1  0  0  0
 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
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 35 28  1  0  0  0  0
 16 36  1  6  0  0  0
 14 37  1  6  0  0  0
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 34 40  1  0  0  0  0
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 41 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
>  <Mol_ID> (84)
84

>  <Formula> (84)
C28H34O15

>  <MolWeight> (84)
610.56056

>  <Item Name> (84)
Hesperidin

>  <Catalog Number> (84)
S2309

>  <Synonyms> (84)
N/A

>  <Target> (84)
NULL

>  <Form> (84)
Free Base

>  <URL> (84)
http://www.selleckchem.com/products/Hesperidin.html

>  <CAS Number> (84)
520-26-3

>  <ALogP> (84)
-0.431

>  <HBA_Count> (84)
7

>  <HBD_Count> (84)
8

>  <Num_RotatableBonds> (84)
7

>  <Name> (84)
Hesperidin.cdx

$$$$
Honokiol.cdx
csChFnd80/03121816092D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (85)
85

>  <Formula> (85)
C18H18O2

>  <MolWeight> (85)
266.33432

>  <Item Name> (85)
Honokiol

>  <Catalog Number> (85)
S2310

>  <Synonyms> (85)
N/A

>  <Target> (85)
Akt, MEK

>  <Form> (85)
Free Base

>  <URL> (85)
http://www.selleckchem.com/products/Honokiol.html

>  <CAS Number> (85)
35354-74-6

>  <ALogP> (85)
4.88

>  <HBA_Count> (85)
0

>  <HBD_Count> (85)
2

>  <Num_RotatableBonds> (85)
5

>  <Name> (85)
Honokiol.cdx

$$$$
Hyodeoxycholic acid.cdx
csChFnd80/03121816092D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (86)
86

>  <Formula> (86)
C24H40O4

>  <MolWeight> (86)
392.572

>  <Item Name> (86)
Hyodeoxycholic acid (HDCA)

>  <Catalog Number> (86)
S2311

>  <Synonyms> (86)
3¦Á,6¦Á-Dihydroxy-5¦Â-cholan-24-oic acid, HDCA

>  <Target> (86)
Others

>  <Form> (86)
Free Base

>  <URL> (86)
http://www.selleckchem.com/products/Hyodeoxycholic-acid(HDCA).html

>  <CAS Number> (86)
83-49-8

>  <ALogP> (86)
4.014

>  <HBA_Count> (86)
1

>  <HBD_Count> (86)
2

>  <Num_RotatableBonds> (86)
4

>  <Name> (86)
Hyodeoxycholic acid.cdx

$$$$
Icariin.cdx
csChFnd80/03121816092D

 48 52  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (87)
87

>  <Formula> (87)
C33H40O15

>  <MolWeight> (87)
676.6617

>  <Item Name> (87)
Icariin

>  <Catalog Number> (87)
S2312

>  <Synonyms> (87)
N/A

>  <Target> (87)
PDE

>  <Form> (87)
Free Base

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

>  <CAS Number> (87)
489-32-7

>  <ALogP> (87)
0.983

>  <HBA_Count> (87)
7

>  <HBD_Count> (87)
8

>  <Num_RotatableBonds> (87)
9

>  <Name> (87)
Icariin.cdx

$$$$
Indole-3-carbinol.cdx
csChFnd80/03121816092D

 11 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (88)
88

>  <Formula> (88)
C9H9NO

>  <MolWeight> (88)
147.17386

>  <Item Name> (88)
Indole-3-carbinol

>  <Catalog Number> (88)
S2313

>  <Synonyms> (88)
N/A

>  <Target> (88)
NF-¦ÊB

>  <Form> (88)
Free Base

>  <URL> (88)
http://www.selleckchem.com/products/Indole-3-carbinol.html

>  <CAS Number> (88)
700-06-1

>  <ALogP> (88)
1.518

>  <HBA_Count> (88)
0

>  <HBD_Count> (88)
2

>  <Num_RotatableBonds> (88)
1

>  <Name> (88)
Indole-3-carbinol.cdx

$$$$
Kaempferol.cdx
csChFnd80/03121816092D

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  7 20  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (89)
89

>  <Formula> (89)
C15H10O6

>  <MolWeight> (89)
286.2363

>  <Item Name> (89)
Kaempferol

>  <Catalog Number> (89)
S2314

>  <Synonyms> (89)
N/A

>  <Target> (89)
Others

>  <Form> (89)
Free Base

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

>  <CAS Number> (89)
520-18-3

>  <ALogP> (89)
1.872

>  <HBA_Count> (89)
2

>  <HBD_Count> (89)
4

>  <Num_RotatableBonds> (89)
1

>  <Name> (89)
Kaempferol.cdx

$$$$
Kinetin.cdx
csChFnd80/03121816092D

 16 18  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (90)
90

>  <Formula> (90)
C10H9N5O

>  <MolWeight> (90)
215.21136

>  <Item Name> (90)
Kinetin (6-Furfuryladenine)

>  <Catalog Number> (90)
S2316

>  <Synonyms> (90)
6-Furfuryladenine, N6-Furfuryladenine, 6-Furfurylaminopurine,Cytokinin

>  <Target> (90)
Others

>  <Form> (90)
Free Base

>  <URL> (90)
http://www.selleckchem.com/products/Kinetin(6-Furfuryladenine).html

>  <CAS Number> (90)
525-79-1

>  <ALogP> (90)
0.875

>  <HBA_Count> (90)
4

>  <HBD_Count> (90)
2

>  <Num_RotatableBonds> (90)
3

>  <Name> (90)
Kinetin.cdx

$$$$
L(+)-Rhamnose Monohydrate.cdx
csChFnd80/03121816092D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.3951    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0951    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4951    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.3976    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    0.0000    0.0000 O   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
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  2  9  1  6  0  0  0
  1 10  1  1  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (91)
91

>  <Formula> (91)
C6H14O6

>  <MolWeight> (91)
182.17176

>  <Item Name> (91)
L (+)-Rhamnose Monohydrate

>  <Catalog Number> (91)
S2317

>  <Synonyms> (91)
N/A

>  <Target> (91)
Others

>  <Form> (91)
Monohydrate

>  <URL> (91)
http://www.selleckchem.com/products/L(+)-Rhamnose-Monohydrate.html

>  <CAS Number> (91)
10030-85-0

>  <ALogP> (91)
-1.833

>  <HBA_Count> (91)
1

>  <HBD_Count> (91)
3

>  <Num_RotatableBonds> (91)
0

>  <Name> (91)
L(+)-Rhamnose Monohydrate.cdx

$$$$
Luteolin.cdx
csChFnd80/03121816092D

 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
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    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
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M  END
>  <Mol_ID> (92)
92

>  <Formula> (92)
C15H10O6

>  <MolWeight> (92)
286.2363

>  <Item Name> (92)
Luteolin

>  <Catalog Number> (92)
S2320

>  <Synonyms> (92)
3',4',5,7-Tetrahydroxyflavone, Luteoline, Luteolol

>  <Target> (92)
PDE

>  <Form> (92)
Free Base

>  <URL> (92)
http://www.selleckchem.com/products/Luteolin(Luteolol).html

>  <CAS Number> (92)
491-70-3

>  <ALogP> (92)
2.168

>  <HBA_Count> (92)
2

>  <HBD_Count> (92)
4

>  <Num_RotatableBonds> (92)
1

>  <Name> (92)
Luteolin.cdx

$$$$
Magnolol.cdx
csChFnd80/03121816092D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  0  0  0  0
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 18 19  2  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (93)
93

>  <Formula> (93)
C18H18O2

>  <MolWeight> (93)
266.33432

>  <Item Name> (93)
Magnolol

>  <Catalog Number> (93)
S2321

>  <Synonyms> (93)
2,2'-Bichavicol

>  <Target> (93)
NF-¦ÊB

>  <Form> (93)
Free Base

>  <URL> (93)
http://www.selleckchem.com/products/Magnolol(2,2-Bichavicol).html

>  <CAS Number> (93)
528-43-8

>  <ALogP> (93)
4.88

>  <HBA_Count> (93)
0

>  <HBD_Count> (93)
2

>  <Num_RotatableBonds> (93)
5

>  <Name> (93)
Magnolol.cdx

$$$$
matrine.cdx
csChFnd80/03121816092D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (94)
94

>  <Formula> (94)
C15H24N2O

>  <MolWeight> (94)
248.36386

>  <Item Name> (94)
Matrine ((+)-Matrine)

>  <Catalog Number> (94)
S2322

>  <Synonyms> (94)
(+)-Matrine

>  <Target> (94)
Opioid Receptor

>  <Form> (94)
Free Base

>  <URL> (94)
http://www.selleckchem.com/products/Matrine((+)-Matrine).html

>  <CAS Number> (94)
519-02-8

>  <ALogP> (94)
1.417

>  <HBA_Count> (94)
1

>  <HBD_Count> (94)
0

>  <Num_RotatableBonds> (94)
0

>  <Name> (94)
matrine.cdx

$$$$
Methyl-Hesperidin.cdx
csChFnd80/03121816092D

 45 48  0  0  0  0  0  0  0  0999 V2000
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   14.5240    7.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    7.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    5.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    5.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    7.2795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7364    7.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    7.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    7.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5819    7.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5819    9.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695   10.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    9.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.8820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.1819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    5.1819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    3.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695   11.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7902   10.0747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7902   11.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0561    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2685    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  0  0  0
  7  8  1  0  0  0  0
  1  9  1  1  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  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
 25 27  1  6  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 27  1  0  0  0  0
  6 33  1  6  0  0  0
  2 34  1  6  0  0  0
  3 35  1  6  0  0  0
 11 36  1  6  0  0  0
 13 37  1  6  0  0  0
 12 38  1  1  0  0  0
 19 39  1  0  0  0  0
 23 40  2  0  0  0  0
 31 41  1  0  0  0  0
 30 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
>  <Mol_ID> (95)
95

>  <Formula> (95)
C29H38O16

>  <MolWeight> (95)
642.60242

>  <Item Name> (95)
Methyl-Hesperidin

>  <Catalog Number> (95)
S2323

>  <Synonyms> (95)
N/A

>  <Target> (95)
Others

>  <Form> (95)
Free Base

>  <URL> (95)
http://www.selleckchem.com/products/Methyl-Hesperidin.html

>  <CAS Number> (95)
11013-97-1

>  <ALogP> (95)
-0.79

>  <HBA_Count> (95)
7

>  <HBD_Count> (95)
8

>  <Num_RotatableBonds> (95)
7

>  <Name> (95)
Methyl-Hesperidin.cdx

$$$$
Morin.cdx
csChFnd80/03121816092D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    7.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1659    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (96)
96

>  <Formula> (96)
C15H12O8

>  <MolWeight> (96)
320.25098

>  <Item Name> (96)
Morin hydrate (Aurantica)

>  <Catalog Number> (96)
S2325

>  <Synonyms> (96)
N/A

>  <Target> (96)
Others

>  <Form> (96)
Hydrate

>  <URL> (96)
http://www.selleckchem.com/products/Morin-hydrate(Aurantica).html

>  <CAS Number> (96)
6202-27-3

>  <ALogP> (96)
1.423

>  <HBA_Count> (96)
2

>  <HBD_Count> (96)
5

>  <Num_RotatableBonds> (96)
1

>  <Name> (96)
Morin.cdx

$$$$
Myricetin.cdx
csChFnd80/03121816092D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (97)
97

>  <Formula> (97)
C15H10O8

>  <MolWeight> (97)
318.2351

>  <Item Name> (97)
Myricetin (Cannabiscetin)

>  <Catalog Number> (97)
S2326

>  <Synonyms> (97)
Cannabiscetin, Myricetol, Myricitin

>  <Target> (97)
NULL

>  <Form> (97)
Free Base

>  <URL> (97)
http://www.selleckchem.com/products/Myricetin(Cannabiscetin).html

>  <CAS Number> (97)
529-44-2

>  <ALogP> (97)
1.388

>  <HBA_Count> (97)
2

>  <HBD_Count> (97)
6

>  <Num_RotatableBonds> (97)
1

>  <Name> (97)
Myricetin.cdx

$$$$
Myricitrin.cdx
csChFnd80/03121816092D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   10.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   11.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    7.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
 24 14  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 29 30  1  6  0  0  0
 28 31  1  6  0  0  0
 27 32  1  1  0  0  0
 26 33  1  6  0  0  0
M  END
>  <Mol_ID> (98)
98

>  <Formula> (98)
C21H20O12

>  <MolWeight> (98)
464.3763

>  <Item Name> (98)
Myricitrin (Myricitrine)

>  <Catalog Number> (98)
S2327

>  <Synonyms> (98)
Myricitrine, Myricitroside, Myricetol 3-rhamnoside, Myricetin 3-O-rhamnoside

>  <Target> (98)
PKC

>  <Form> (98)
Free Base

>  <URL> (98)
http://www.selleckchem.com/products/Myricitrin(Myricitrine).html

>  <CAS Number> (98)
17912-87-7

>  <ALogP> (98)
0.347

>  <HBA_Count> (98)
4

>  <HBD_Count> (98)
8

>  <Num_RotatableBonds> (98)
3

>  <Name> (98)
Myricitrin.cdx

$$$$
Nalidixic acid.cdx
csChFnd80/03121816092D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 14  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (99)
99

>  <Formula> (99)
C12H12N2O3

>  <MolWeight> (99)
232.23528

>  <Item Name> (99)
Nalidixic acid (NegGram)

>  <Catalog Number> (99)
S2328

>  <Synonyms> (99)
NegGram, Nevigramon, Nalidixin, Uronidix

>  <Target> (99)
Topoisomerase

>  <Form> (99)
Free Base

>  <URL> (99)
http://www.selleckchem.com/products/Nalidixic-acid(NegGram).html

>  <CAS Number> (99)
389-08-2

>  <ALogP> (99)
1.176

>  <HBA_Count> (99)
3

>  <HBD_Count> (99)
0

>  <Num_RotatableBonds> (99)
2

>  <Name> (99)
Nalidixic acid.cdx

$$$$
Naringin.cdx
csChFnd80/03121816092D

 41 45  0  0  0  0  0  0  0  0999 V2000
    6.1009    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009    7.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    7.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258    7.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382    7.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9507    7.9680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9507    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    5.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7920    5.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    7.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.0580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7927    6.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    4.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7927    3.6331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8927    4.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2927    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3927    1.2082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0927    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  1  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  6 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 20  1  0  0  0  0
 21 20  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 21  1  0  0  0  0
 25 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 26 30  1  6  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 23 35  1  1  0  0  0
 32 36  1  1  0  0  0
 31 37  1  6  0  0  0
 34 38  1  6  0  0  0
 33 39  1  6  0  0  0
 24 40  1  6  0  0  0
 35 41  1  0  0  0  0
M  END
>  <Mol_ID> (100)
100

>  <Formula> (100)
C27H32O14

>  <MolWeight> (100)
580.53458

>  <Item Name> (100)
Naringin (Naringoside)

>  <Catalog Number> (100)
S2329

>  <Synonyms> (100)
Naringoside, Naringenine-7-rhamnosidoglucoside

>  <Target> (100)
P450 (e.g. CYP17)

>  <Form> (100)
Free Base

>  <URL> (100)
http://www.selleckchem.com/products/Naringin(Naringoside).html

>  <CAS Number> (100)
10236-47-2

>  <ALogP> (100)
-0.415

>  <HBA_Count> (100)
6

>  <HBD_Count> (100)
8

>  <Num_RotatableBonds> (100)
6

>  <Name> (100)
Naringin.cdx

$$$$
Neohesperidin dihydrochalcone.cdx
csChFnd80/03121816092D

 43 46  0  0  0  0  0  0  0  0999 V2000
    8.4828    7.6951    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
    9.6953    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    7.6951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3927    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
    3.6331   10.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6030    6.2976    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
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19  2  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 23 27  1  6  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 20 32  1  1  0  0  0
 22 33  1  1  0  0  0
 28 34  1  1  0  0  0
 30 35  1  1  0  0  0
 21 36  1  6  0  0  0
 29 37  1  6  0  0  0
 32 38  1  0  0  0  0
  6 39  1  0  0  0  0
  9 40  2  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Mol_ID> (101)
101

>  <Formula> (101)
C28H36O15

>  <MolWeight> (101)
612.57644

>  <Item Name> (101)
Neohesperidin dihydrochalcone (Nhdc)

>  <Catalog Number> (101)
S2331

>  <Synonyms> (101)
Nhdc, Neohesperidin dc, Neohesperidin dhc

>  <Target> (101)
Others

>  <Form> (101)
Free Base

>  <URL> (101)
http://www.selleckchem.com/products/Neohesperidin-dihydrochalcone(Nhdc).html

>  <CAS Number> (101)
20702-77-6

>  <ALogP> (101)
-0.048

>  <HBA_Count> (101)
6

>  <HBD_Count> (101)
9

>  <Num_RotatableBonds> (101)
10

>  <Name> (101)
Neohesperidin dihydrochalcone.cdx

$$$$
Nobiletin.cdx
csChFnd80/03121816092D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 18  2  0  0  0  0
 12 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (102)
102

>  <Formula> (102)
C21H22O8

>  <MolWeight> (102)
402.39458

>  <Item Name> (102)
Nobiletin (Hexamethoxyflavone)

>  <Catalog Number> (102)
S2333

>  <Synonyms> (102)
N/A

>  <Target> (102)
MMP

>  <Form> (102)
Free Base

>  <URL> (102)
http://www.selleckchem.com/products/Nobiletin(Hexamethoxyflavone).html

>  <CAS Number> (102)
478-01-3

>  <ALogP> (102)
3.038

>  <HBA_Count> (102)
8

>  <HBD_Count> (102)
0

>  <Num_RotatableBonds> (102)
7

>  <Name> (102)
Nobiletin.cdx

$$$$
Oleanolic Acid.cdx
csChFnd80/03121816092D

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M  END
>  <Mol_ID> (103)
103

>  <Formula> (103)
C30H48O3

>  <MolWeight> (103)
456.70032

>  <Item Name> (103)
Oleanolic Acid (Caryophyllin)

>  <Catalog Number> (103)
S2334

>  <Synonyms> (103)
Caryophyllin, Astrantiagenin C, Giganteumgenin C, Virgaureagenin B

>  <Target> (103)
Antifection

>  <Form> (103)
Free Base

>  <URL> (103)
http://www.selleckchem.com/products/Oleanolic-Acid(Caryophyllin).html

>  <CAS Number> (103)
508-02-1

>  <ALogP> (103)
6.282

>  <HBA_Count> (103)
1

>  <HBD_Count> (103)
1

>  <Num_RotatableBonds> (103)
1

>  <Name> (103)
Oleanolic Acid.cdx

$$$$
OROTIC ACID.cdx
csChFnd80/03121816092D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (104)
104

>  <Formula> (104)
C5H4N2O4

>  <MolWeight> (104)
156.09626

>  <Item Name> (104)
Orotic acid (6-Carboxyuracil)

>  <Catalog Number> (104)
S2336

>  <Synonyms> (104)
6-Carboxyuracil, Orodin, Oropur, Orotonin, Orotonsan

>  <Target> (104)
Others

>  <Form> (104)
Free Base

>  <URL> (104)
http://www.selleckchem.com/products/Orotic-acid(6-Carboxyuracil).html

>  <CAS Number> (104)
65-86-1

>  <ALogP> (104)
-1.152

>  <HBA_Count> (104)
3

>  <HBD_Count> (104)
2

>  <Num_RotatableBonds> (104)
1

>  <Name> (104)
OROTIC ACID.cdx

$$$$
Osthole.cdx
csChFnd80/03121816092D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (105)
105

>  <Formula> (105)
C15H16O3

>  <MolWeight> (105)
244.28574

>  <Item Name> (105)
Osthole (Osthol)

>  <Catalog Number> (105)
S2337

>  <Synonyms> (105)
Osthol, Ostole, Ostol

>  <Target> (105)
Others

>  <Form> (105)
Free Base

>  <URL> (105)
http://www.selleckchem.com/products/Osthole(Osthol).html

>  <CAS Number> (105)
484-12-8

>  <ALogP> (105)
3.74

>  <HBA_Count> (105)
3

>  <HBD_Count> (105)
0

>  <Num_RotatableBonds> (105)
3

>  <Name> (105)
Osthole.cdx

$$$$
Oxymatrine.cdx
csChFnd80/03121816092D

 23 26  0  0  0  0  0  0  0  0999 V2000
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  4 23  1  0  0  0  0
M  END
>  <Mol_ID> (106)
106

>  <Formula> (106)
C15H24N2O2

>  <MolWeight> (106)
264.36326

>  <Item Name> (106)
Oxymatrine (Matrine N-oxide)

>  <Catalog Number> (106)
S2338

>  <Synonyms> (106)
Matrine N-oxide, Matrine oxide, Matrine 1beta-oxide

>  <Target> (106)
Others

>  <Form> (106)
Free Base

>  <URL> (106)
http://www.selleckchem.com/products/Oxymatrine(Matrine-N-oxide).html

>  <CAS Number> (106)
16837-52-8

>  <ALogP> (106)
0.61

>  <HBA_Count> (106)
1

>  <HBD_Count> (106)
0

>  <Num_RotatableBonds> (106)
0

>  <Name> (106)
Oxymatrine.cdx

$$$$
Paeonol.cdx
csChFnd80/03121816092D

 12 12  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (107)
107

>  <Formula> (107)
C9H10O3

>  <MolWeight> (107)
166.1739

>  <Item Name> (107)
Paeonol (Peonol)

>  <Catalog Number> (107)
S2339

>  <Synonyms> (107)
Peonol

>  <Target> (107)
MAO

>  <Form> (107)
Free Base

>  <URL> (107)
http://www.selleckchem.com/products/Paeonol(Peonol).html

>  <CAS Number> (107)
552-41-0

>  <ALogP> (107)
1.311

>  <HBA_Count> (107)
2

>  <HBD_Count> (107)
1

>  <Num_RotatableBonds> (107)
2

>  <Name> (107)
Paeonol.cdx

$$$$
Parthenolide.cdx
csChFnd80/03121816092D

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    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> (108)
108

>  <Formula> (108)
C15H20O3

>  <MolWeight> (108)
248.3175

>  <Item Name> (108)
Parthenolide ((-)-Parthenolide)

>  <Catalog Number> (108)
S2341

>  <Synonyms> (108)
N/A

>  <Target> (108)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (108)
Free Base

>  <URL> (108)
http://www.selleckchem.com/products/Parthenolide((-)-Parthenolide).html

>  <CAS Number> (108)
20554-84-1

>  <ALogP> (108)
2.923

>  <HBA_Count> (108)
3

>  <HBD_Count> (108)
0

>  <Num_RotatableBonds> (108)
0

>  <Name> (108)
Parthenolide.cdx

$$$$
Phloretin.cdx
csChFnd80/03121816092D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (109)
109

>  <Formula> (109)
C15H14O5

>  <MolWeight> (109)
274.26866

>  <Item Name> (109)
Phloretin 

>  <Catalog Number> (109)
S2342

>  <Synonyms> (109)
Dihydronaringenin, Phloretol

>  <Target> (109)
SGLT

>  <Form> (109)
Free Base

>  <URL> (109)
http://www.selleckchem.com/products/Phloretin(Dihydronaringenin).html

>  <CAS Number> (109)
60-82-2

>  <ALogP> (109)
2.757

>  <HBA_Count> (109)
1

>  <HBD_Count> (109)
4

>  <Num_RotatableBonds> (109)
4

>  <Name> (109)
Phloretin.cdx

$$$$
Phlorizin.cdx
csChFnd80/03121816092D

 31 33  0  0  0  0  0  0  0  0999 V2000
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.1202    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3326    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1202    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5408    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1202    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  1  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13  5  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
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 23 19  1  0  0  0  0
 16 24  1  1  0  0  0
 14 25  1  1  0  0  0
 17 26  1  6  0  0  0
 15 27  1  6  0  0  0
 22 28  1  0  0  0  0
  7 29  2  0  0  0  0
  3 30  1  0  0  0  0
 25 31  1  0  0  0  0
M  END
>  <Mol_ID> (110)
110

>  <Formula> (110)
C21H24O10

>  <MolWeight> (110)
436.40926

>  <Item Name> (110)
Phlorizin (Phloridzin)

>  <Catalog Number> (110)
S2343

>  <Synonyms> (110)
Phlorhizin, Phlorizoside

>  <Target> (110)
SGLT

>  <Form> (110)
Free Base

>  <URL> (110)
http://www.selleckchem.com/products/Phlorizin(Phloridzin).html

>  <CAS Number> (110)
60-81-1

>  <ALogP> (110)
0.827

>  <HBA_Count> (110)
3

>  <HBD_Count> (110)
7

>  <Num_RotatableBonds> (110)
7

>  <Name> (110)
Phlorizin.cdx

$$$$
Piperine.cdx
csChFnd80/03121816092D

 21 23  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 N   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
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0310    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
  7 21  2  0  0  0  0
M  END
>  <Mol_ID> (111)
111

>  <Formula> (111)
C17H19NO3

>  <MolWeight> (111)
285.33766

>  <Item Name> (111)
Piperine (1-Piperoylpiperidine)

>  <Catalog Number> (111)
S2344

>  <Synonyms> (111)
Piperin

>  <Target> (111)
P450 (e.g. CYP17)

>  <Form> (111)
Free Base

>  <URL> (111)
http://www.selleckchem.com/products/Piperine(1-Piperoylpiperidine).html

>  <CAS Number> (111)
94-62-2

>  <ALogP> (111)
2.864

>  <HBA_Count> (111)
3

>  <HBD_Count> (111)
0

>  <Num_RotatableBonds> (111)
3

>  <Name> (111)
Piperine.cdx

$$$$
Puerarin.cdx
csChFnd80/03121816092D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.6700    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3892    3.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7890    3.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4697    4.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7504    6.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3506    5.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9518    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  2  1  0  0  0  0
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 11 15  2  0  0  0  0
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 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
 24 27  1  1  0  0  0
 22 28  1  1  0  0  0
 25 29  1  6  0  0  0
 23 30  1  6  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (112)
112

>  <Formula> (112)
C21H20O10

>  <MolWeight> (112)
432.3775

>  <Item Name> (112)
Puerarin (Kakonein)

>  <Catalog Number> (112)
S2346

>  <Synonyms> (112)
NPI-31G

>  <Target> (112)
5-HT Receptor

>  <Form> (112)
Free Base

>  <URL> (112)
http://www.selleckchem.com/products/Puerarin(Kakonein).html

>  <CAS Number> (112)
3681-99-0

>  <ALogP> (112)
0.21

>  <HBA_Count> (112)
4

>  <HBD_Count> (112)
6

>  <Num_RotatableBonds> (112)
4

>  <Name> (112)
Puerarin.cdx

$$$$
Quercetin dihydrate.cdx
csChFnd80/03121816092D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (113)
113

>  <Formula> (113)
C15H14O9

>  <MolWeight> (113)
338.26626

>  <Item Name> (113)
Quercetin dihydrate (Sophoretin)

>  <Catalog Number> (113)
S2347

>  <Synonyms> (113)
Sophoretin, Meletin, Quercetine, Xanthaurine, Quercetol, Quercitin

>  <Target> (113)
Others

>  <Form> (113)
Dihydrate

>  <URL> (113)
http://www.selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

>  <CAS Number> (113)
6151-25-3

>  <ALogP> (113)
1.216

>  <HBA_Count> (113)
2

>  <HBD_Count> (113)
5

>  <Num_RotatableBonds> (113)
1

>  <Name> (113)
Quercetin dihydrate.cdx

$$$$
Rutaecarpine.cdx
csChFnd80/03121816092D

 22 26  0  0  0  0  0  0  0  0999 V2000
    5.6805    4.7484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    2.6484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 10  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  5  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 12  1  0  0  0  0
  6 22  2  0  0  0  0
M  END
>  <Mol_ID> (114)
114

>  <Formula> (114)
C18H13N3O

>  <MolWeight> (114)
287.31532

>  <Item Name> (114)
Rutaecarpine (Rutecarpine)

>  <Catalog Number> (114)
S2349

>  <Synonyms> (114)
Rutecarpine, Rutacarpine, Rutaecarpin, Rhetine

>  <Target> (114)
COX

>  <Form> (114)
Free Base

>  <URL> (114)
http://www.selleckchem.com/products/Rutaecarpine(Rutecarpine).html

>  <CAS Number> (114)
84-26-4

>  <ALogP> (114)
3.359

>  <HBA_Count> (114)
2

>  <HBD_Count> (114)
1

>  <Num_RotatableBonds> (114)
0

>  <Name> (114)
Rutaecarpine.cdx

$$$$
Rutin DAB10.cdx
csChFnd80/03121816092D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2620    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   13.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    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
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   11.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    3.4976    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
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 13 17  1  1  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
  2 25  1  0  0  0  0
  1 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
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  7 35  1  0  0  0  0
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 11 25  1  1  0  0  0
 15 37  1  1  0  0  0
 22 38  1  1  0  0  0
 21 39  1  6  0  0  0
 23 40  1  6  0  0  0
 24 41  1  6  0  0  0
 14 42  1  6  0  0  0
 16 43  1  6  0  0  0
M  END
>  <Mol_ID> (115)
115

>  <Formula> (115)
C27H30O16

>  <MolWeight> (115)
610.5175

>  <Item Name> (115)
Rutin (Rutoside)

>  <Catalog Number> (115)
S2350

>  <Synonyms> (115)
Quercetin 3-rutinoside, Rutin trihydrate, Phytomelin, Birutan, Sophorin, Venoruton, Eldrin

>  <Target> (115)
NULL

>  <Form> (115)
Free Base

>  <URL> (115)
http://www.selleckchem.com/products/Rutin(Rutoside).html

>  <CAS Number> (115)
153-18-4

>  <ALogP> (115)
-1.158

>  <HBA_Count> (115)
6

>  <HBD_Count> (115)
10

>  <Num_RotatableBonds> (115)
6

>  <Name> (115)
Rutin DAB10.cdx

$$$$
Salicin.cdx
csChFnd80/03121816092D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  1  0  0  0
 17 18  1  0  0  0  0
  2 19  1  6  0  0  0
  3 20  1  1  0  0  0
M  END
>  <Mol_ID> (116)
116

>  <Formula> (116)
C13H18O7

>  <MolWeight> (116)
286.27782

>  <Item Name> (116)
Salicin (Salicoside, Salicine)

>  <Catalog Number> (116)
S2351

>  <Synonyms> (116)
Salicoside, Salicine

>  <Target> (116)
COX

>  <Form> (116)
Free Base

>  <URL> (116)
http://www.selleckchem.com/products/Salicin(Salicoside,-Salicine).html

>  <CAS Number> (116)
138-52-3

>  <ALogP> (116)
-0.947

>  <HBA_Count> (116)
2

>  <HBD_Count> (116)
5

>  <Num_RotatableBonds> (116)
4

>  <Name> (116)
Salicin.cdx

$$$$
Sclareol.cdx
csChFnd80/03121816092D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.3951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6076    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.8200    6.9951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6076    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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  2 21  1  1  0  0  0
  2 22  1  6  0  0  0
M  END
>  <Mol_ID> (117)
117

>  <Formula> (117)
C20H36O2

>  <MolWeight> (117)
308.49864

>  <Item Name> (117)
Sclareol

>  <Catalog Number> (117)
S2354

>  <Synonyms> (117)
N/A

>  <Target> (117)
Others

>  <Form> (117)
Free Base

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

>  <CAS Number> (117)
515-03-7

>  <ALogP> (117)
4.27

>  <HBA_Count> (117)
0

>  <HBD_Count> (117)
0

>  <Num_RotatableBonds> (117)
4

>  <Name> (117)
Sclareol.cdx

$$$$
Sodium Danshensu.cdx
csChFnd80/03121816092D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0160    2.2244    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  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
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (118)
118

>  <Formula> (118)
C9H9NaO5

>  <MolWeight> (118)
220.15453

>  <Item Name> (118)
Sodium Danshensu

>  <Catalog Number> (118)
S2401

>  <Synonyms> (118)
N/A

>  <Target> (118)
P450

>  <Form> (118)
Sodium Salt

>  <URL> (118)
http://www.selleckchem.com/products/Sodium-Danshensu.html

>  <CAS Number> (118)
67920-52-9

>  <ALogP> (118)
-0.795

>  <HBA_Count> (118)
0

>  <HBD_Count> (118)
3

>  <Num_RotatableBonds> (118)
3

>  <Name> (118)
Sodium Danshensu.cdx

$$$$
Isoliquiritigenin.cdx
csChFnd80/03121816092D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  2  7  1  0  0  0  0
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 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (119)
119

>  <Formula> (119)
C15H12O4

>  <MolWeight> (119)
256.25338

>  <Item Name> (119)
Isoliquiritigenin

>  <Catalog Number> (119)
S2404

>  <Synonyms> (119)
N/A

>  <Target> (119)
Others

>  <Form> (119)
Free Base

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

>  <CAS Number> (119)
961-29-5

>  <ALogP> (119)
2.975

>  <HBA_Count> (119)
1

>  <HBD_Count> (119)
3

>  <Num_RotatableBonds> (119)
3

>  <Name> (119)
Isoliquiritigenin.cdx

$$$$
Chrysophanic acid.cdx
csChFnd80/03121816092D

 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
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    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
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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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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
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 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> (120)
120

>  <Formula> (120)
C15H10O4

>  <MolWeight> (120)
254.2375

>  <Item Name> (120)
Chrysophanic acid (Chrysophanol)

>  <Catalog Number> (120)
S2406

>  <Synonyms> (120)
Chrysophanol, NSC 37132, NSC 646567

>  <Target> (120)
EGFR, mTOR

>  <Form> (120)
Free Base

>  <URL> (120)
http://www.selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

>  <CAS Number> (120)
481-74-3

>  <ALogP> (120)
2.81

>  <HBA_Count> (120)
2

>  <HBD_Count> (120)
2

>  <Num_RotatableBonds> (120)
0

>  <Name> (120)
Chrysophanic acid.cdx

$$$$
Curcumol.cdx
csChFnd80/03121816092D

 18 20  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 10  3  1  0  0  0  0
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 10 12  1  1  0  0  0
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 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  6 16  1  0  0  0  0
  2 17  1  6  0  0  0
  6 18  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (121)
121

>  <Formula> (121)
C15H24O2

>  <MolWeight> (121)
236.34986

>  <Item Name> (121)
Curcumol

>  <Catalog Number> (121)
S2407

>  <Synonyms> (121)
N/A

>  <Target> (121)
JAK

>  <Form> (121)
Free Base

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

>  <CAS Number> (121)
4871-97-0

>  <ALogP> (121)
2.786

>  <HBA_Count> (121)
1

>  <HBD_Count> (121)
0

>  <Num_RotatableBonds> (121)
1

>  <Name> (121)
Curcumol.cdx

$$$$
Astragaloside A.cdx
csChFnd80/03121816092D

 58 65  0  0  0  0  0  0  0  0999 V2000
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   12.1117    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8743   12.2546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6612    9.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2058   12.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2058   14.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8743   14.5199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0514   13.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6619   11.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4432   15.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3767   16.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0786   16.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0809   17.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0809    9.5755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    5.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    5.0827    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
  2  7  1  1  0  0  0
  4  8  1  1  0  0  0
  3  9  1  6  0  0  0
  1 10  1  6  0  0  0
 11  8  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 14  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 20 28  1  1  0  0  0
 14 28  1  1  0  0  0
 19 29  1  1  0  0  0
 22 30  1  1  0  0  0
 17 31  1  6  0  0  0
 32 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 36 38  1  1  0  0  0
 34 39  1  1  0  0  0
 37 40  1  6  0  0  0
 35 41  1  6  0  0  0
 39 42  1  0  0  0  0
 21 43  1  6  0  0  0
 27 44  1  0  0  0  0
 26 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 44  1  0  0  0  0
 44 50  1  6  0  0  0
 48 51  1  1  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 27 55  1  6  0  0  0
 13 56  1  6  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
M  END
>  <Mol_ID> (122)
122

>  <Formula> (122)
C41H68O14

>  <MolWeight> (122)
784.97022

>  <Item Name> (122)
Astragaloside A

>  <Catalog Number> (122)
S2415

>  <Synonyms> (122)
Cyclosiversioside F

>  <Target> (122)
Calcium Channel

>  <Form> (122)
Free Base

>  <URL> (122)
http://www.selleckchem.com/products/astragaloside-a.html

>  <CAS Number> (122)
83207-58-3

>  <ALogP> (122)
-0.348

>  <HBA_Count> (122)
5

>  <HBD_Count> (122)
8

>  <Num_RotatableBonds> (122)
7

>  <Name> (122)
Astragaloside A.cdx

$$$$
Scopolamine hydrobromide.cdx
csChFnd80/03121816092D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0387    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0387    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8305    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6676    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6676    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    5.4492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7970    4.9375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3953    6.2032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6783    6.7619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0998    8.2131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638    6.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638    4.9957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6683    7.7519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    7.4157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    3.7251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375    9.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    4.0541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5340    6.9076    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
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  5  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  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20  1  1  6  0  0  0
 16 21  1  6  0  0  0
 15 22  1  6  0  0  0
 14 23  1  6  0  0  0
 15 24  1  0  0  0  0
 24 14  1  0  0  0  0
 17 25  1  0  0  0  0
 13 26  1  1  0  0  0
M  END
>  <Mol_ID> (123)
123

>  <Formula> (123)
C17H22BrNO4

>  <MolWeight> (123)
384.26488

>  <Item Name> (123)
Scopolamine hydrobromide

>  <Catalog Number> (123)
S2508

>  <Synonyms> (123)
N/A

>  <Target> (123)
AChR

>  <Form> (123)
Hydrobromide

>  <URL> (123)
http://www.selleckchem.com/products/Scopolamine-hydrobromide.html

>  <CAS Number> (123)
114-49-8

>  <ALogP> (123)
1.314

>  <HBA_Count> (123)
3

>  <HBD_Count> (123)
1

>  <Num_RotatableBonds> (123)
5

>  <Name> (123)
Scopolamine hydrobromide.cdx

$$$$
Neohesperidin.cdx
csChFnd80/03121816092D

 43 47  0  0  0  0  0  0  0  0999 V2000
    8.6143    3.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6143    5.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8267    5.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0392    5.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0392    3.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8267    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    5.9279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4640    5.2279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4640    3.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6723    5.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    1.7328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6723    7.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8847    8.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0971    7.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0971    5.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8847    5.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8267    1.7328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4061    5.9255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3054    5.2279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8847    9.4206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6723   10.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  6  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  6 18  1  0  0  0  0
  2 19  1  0  0  0  0
 16 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 19  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 27 29  1  1  0  0  0
 25 30  1  1  0  0  0
 28 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 35 38  1  1  0  0  0
 26 39  1  6  0  0  0
 34 40  1  6  0  0  0
 36 41  1  6  0  0  0
 37 42  1  6  0  0  0
 30 43  1  0  0  0  0
M  END
>  <Mol_ID> (124)
124

>  <Formula> (124)
C28H34O15

>  <MolWeight> (124)
610.56056

>  <Item Name> (124)
Neohesperidin

>  <Catalog Number> (124)
S2332

>  <Synonyms> (124)
N/A

>  <Target> (124)
ROS

>  <Form> (124)
Free Base

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

>  <CAS Number> (124)
13241-33-3

>  <ALogP> (124)
-0.431

>  <HBA_Count> (124)
7

>  <HBD_Count> (124)
8

>  <Num_RotatableBonds> (124)
7

>  <Name> (124)
Neohesperidin.cdx

$$$$
Curcumin.cdx
csChFnd80/03121816092D

 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
    2.4249    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    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
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4158    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 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 18  2  0  0  0  0
 14 19  1  0  0  0  0
 17 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 17  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (125)
125

>  <Formula> (125)
C21H20O6

>  <MolWeight> (125)
368.3799

>  <Item Name> (125)
Curcumin

>  <Catalog Number> (125)
S1848

>  <Synonyms> (125)
Diferuloylmethane, Natural Yellow 3, C.I. 75300

>  <Target> (125)
NF-¦ÊB,Histone Acetyltransferase,Nrf2

>  <Form> (125)
Free Base

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

>  <CAS Number> (125)
458-37-7

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3.573

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3

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7

>  <Name> (125)
Curcumin.cdx

$$$$
Genipin.cdx
csChFnd80/03121816092D

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126

>  <Formula> (126)
C11H14O5

>  <MolWeight> (126)
226.22586

>  <Item Name> (126)
Genipin

>  <Catalog Number> (126)
S2412

>  <Synonyms> (126)
N/A

>  <Target> (126)
Others

>  <Form> (126)
Free Base

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

>  <CAS Number> (126)
6902-77-8

>  <ALogP> (126)
-0.319

>  <HBA_Count> (126)
3

>  <HBD_Count> (126)
1

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3

>  <Name> (126)
Genipin.cdx

$$$$
Geniposide.cdx
csChFnd80/03121816092D

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127

>  <Formula> (127)
C17H24O10

>  <MolWeight> (127)
388.36646

>  <Item Name> (127)
Geniposide

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S2411

>  <Synonyms> (127)
N/A

>  <Target> (127)
Others

>  <Form> (127)
Free Base

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

>  <CAS Number> (127)
24512-63-8

>  <ALogP> (127)
-2.066

>  <HBA_Count> (127)
5

>  <HBD_Count> (127)
5

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6

>  <Name> (127)
Geniposide.cdx

$$$$
Geniposidic acid.cdx
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Geniposidic acid

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N/A

>  <Target> (128)
Immunology & Inflammation related

>  <Form> (128)
Free Base

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

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27741-01-1

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Geniposidic acid.cdx

$$$$
Idebenone.cdx
csChFnd80/03121816092D

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ROS

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Idebenone.cdx

$$$$
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>  <Mol_ID> (130)
130

>  <Formula> (130)
C23H28O11

>  <MolWeight> (130)
480.46182

>  <Item Name> (130)
Paeoniflorin

>  <Catalog Number> (130)
S2410

>  <Synonyms> (130)
N/A

>  <Target> (130)
Others

>  <Form> (130)
Free Base

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

>  <CAS Number> (130)
23180-57-6

>  <ALogP> (130)
-1.283

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6

>  <HBD_Count> (130)
4

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Paeoniflorin.cdx

$$$$
Synephrine hydrochloride.cdx
csChFnd80/03121816092D

 13 12  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (131)
131

>  <Formula> (131)
C9H14ClNO2

>  <MolWeight> (131)
203.66596

>  <Item Name> (131)
Synephrine HCl

>  <Catalog Number> (131)
S2438

>  <Synonyms> (131)
N/A

>  <Target> (131)
Adrenergic Receptor

>  <Form> (131)
Hydrochloride

>  <URL> (131)
http://www.selleckchem.com/products/synephrine-hcl.html

>  <CAS Number> (131)
5985-28-4

>  <ALogP> (131)
0.997

>  <HBA_Count> (131)
0

>  <HBD_Count> (131)
3

>  <Num_RotatableBonds> (131)
3

>  <Name> (131)
Synephrine hydrochloride.cdx

$$$$
Azomycin.cdx
csChFnd80/03121816092D

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M  END
>  <Mol_ID> (132)
132

>  <Formula> (132)
C3H3N3O2

>  <MolWeight> (132)
113.07482

>  <Item Name> (132)
Azomycin (2-Nitroimidazole)

>  <Catalog Number> (132)
S2267

>  <Synonyms> (132)
2-Nitroimidazole

>  <Target> (132)
Others

>  <Form> (132)
Free Base

>  <URL> (132)
http://www.selleckchem.com/products/Azomycin(2-Nitroimidazole).html

>  <CAS Number> (132)
527-73-1

>  <ALogP> (132)
0.153

>  <HBA_Count> (132)
1

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1

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1

>  <Name> (132)
Azomycin.cdx

$$$$
Catharanthine.cdx
csChFnd80/03121816092D

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>  <Mol_ID> (133)
133

>  <Formula> (133)
C21H24N2O2

>  <MolWeight> (133)
336.42746

>  <Item Name> (133)
Catharanthine

>  <Catalog Number> (133)
S3202

>  <Synonyms> (133)
N/A

>  <Target> (133)
AChR

>  <Form> (133)
Free Base

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

>  <CAS Number> (133)
2468-21-5

>  <ALogP> (133)
3.877

>  <HBA_Count> (133)
2

>  <HBD_Count> (133)
1

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3

>  <Name> (133)
Catharanthine.cdx

$$$$
Cyclocytidine hydrochloride.cdx
csChFnd80/03121816092D

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>  <Mol_ID> (134)
134

>  <Formula> (134)
C9H12ClN3O4

>  <MolWeight> (134)
261.66228

>  <Item Name> (134)
Cyclocytidine HCl

>  <Catalog Number> (134)
S1973

>  <Synonyms> (134)
N/A

>  <Target> (134)
DNA/RNA Synthesis

>  <Form> (134)
Hydrochloride

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

>  <CAS Number> (134)
10212-25-6

>  <ALogP> (134)
-1.395

>  <HBA_Count> (134)
3

>  <HBD_Count> (134)
2

>  <Num_RotatableBonds> (134)
1

>  <Name> (134)
Cyclocytidine hydrochloride.cdx

$$$$
Forskolin.cdx
csChFnd80/03121816092D

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>  <Mol_ID> (135)
135

>  <Formula> (135)
C22H34O7

>  <MolWeight> (135)
410.50116

>  <Item Name> (135)
Forskolin

>  <Catalog Number> (135)
S2449

>  <Synonyms> (135)
Coleonol

>  <Target> (135)
cAMP

>  <Form> (135)
Free Base

>  <URL> (135)
http://www.selleckchem.com/products/forskolin.html

>  <CAS Number> (135)
66575-29-9

>  <ALogP> (135)
0.837

>  <HBA_Count> (135)
4

>  <HBD_Count> (135)
2

>  <Num_RotatableBonds> (135)
3

>  <Name> (135)
Forskolin.cdx

$$$$
Inosine.cdx
csChFnd80/03121816092D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.7495    3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    2.4602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2295    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3954    2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5280    2.8810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    4.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9954    5.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1905    5.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  6  1  6  0  0  0
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  2  8  1  1  0  0  0
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 14 10  1  0  0  0  0
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 18 13  1  0  0  0  0
 15 19  2  0  0  0  0
M  END
>  <Mol_ID> (136)
136

>  <Formula> (136)
C10H12N4O5

>  <MolWeight> (136)
268.22608

>  <Item Name> (136)
Inosine

>  <Catalog Number> (136)
S2442

>  <Synonyms> (136)
N/A

>  <Target> (136)
Others

>  <Form> (136)
Free Base

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

>  <CAS Number> (136)
58-63-9

>  <ALogP> (136)
-2.249

>  <HBA_Count> (136)
4

>  <HBD_Count> (136)
4

>  <Num_RotatableBonds> (136)
2

>  <Name> (136)
Inosine.cdx

$$$$
Vanillin.cdx
csChFnd80/03121816092D

 11 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <Mol_ID> (137)
137

>  <Formula> (137)
C8H8O3

>  <MolWeight> (137)
152.14732

>  <Item Name> (137)
Vanillin

>  <Catalog Number> (137)
S3071

>  <Synonyms> (137)
N/A

>  <Target> (137)
Others

>  <Form> (137)
Free Base

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

>  <CAS Number> (137)
121-33-5

>  <ALogP> (137)
1.33

>  <HBA_Count> (137)
2

>  <HBD_Count> (137)
1

>  <Num_RotatableBonds> (137)
2

>  <Name> (137)
Vanillin.cdx

$$$$
Apocynin (acetovanillone).cdx
csChFnd80/03121816092D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
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  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (138)
138

>  <Formula> (138)
C9H10O3

>  <MolWeight> (138)
166.1739

>  <Item Name> (138)
Apocynin (Acetovanillone)

>  <Catalog Number> (138)
S2425

>  <Synonyms> (138)
N/A

>  <Target> (138)
NADPH oxidase

>  <Form> (138)
Free Base

>  <URL> (138)
http://www.selleckchem.com/products/apocynin-acetovanillone.html

>  <CAS Number> (138)
498-02-2

>  <ALogP> (138)
1.311

>  <HBA_Count> (138)
2

>  <HBD_Count> (138)
1

>  <Num_RotatableBonds> (138)
2

>  <Name> (138)
Apocynin (acetovanillone).cdx

$$$$
Guanosine.cdx
csChFnd80/03121816092D

 20 22  0  0  0  0  0  0  0  0999 V2000
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 16 19  1  6  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (139)
139

>  <Formula> (139)
C10H13N5O5

>  <MolWeight> (139)
283.24072

>  <Item Name> (139)
Guanosine

>  <Catalog Number> (139)
S2439

>  <Synonyms> (139)
N/A

>  <Target> (139)
Others

>  <Form> (139)
Free base

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

>  <CAS Number> (139)
118-00-3

>  <ALogP> (139)
-2.38

>  <HBA_Count> (139)
4

>  <HBD_Count> (139)
5

>  <Num_RotatableBonds> (139)
2

>  <Name> (139)
Guanosine.cdx

$$$$
Triptolide.cdx
csChFnd80/03121816092D

 27 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (140)
140

>  <Formula> (140)
C20H24O6

>  <MolWeight> (140)
360.40096

>  <Item Name> (140)
Triptolide

>  <Catalog Number> (140)
S3604

>  <Synonyms> (140)
N/A

>  <Target> (140)
NF-¦ÊB

>  <Form> (140)
Free Base

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

>  <CAS Number> (140)
38748-32-2

>  <ALogP> (140)
0.872

>  <HBA_Count> (140)
5

>  <HBD_Count> (140)
1

>  <Num_RotatableBonds> (140)
1

>  <Name> (140)
Triptolide.cdx

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/03121816092D

 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
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M  END
>  <Mol_ID> (141)
141

>  <Formula> (141)
C24H36O5

>  <MolWeight> (141)
404.53964

>  <Item Name> (141)
Lovastatin (Mevacor)

>  <Catalog Number> (141)
S2061

>  <Synonyms> (141)
N/A

>  <Target> (141)
HMG-CoA Reductase

>  <Form> (141)
Free Base

>  <URL> (141)
http://www.selleckchem.com/products/lovastatin-mevacor.html

>  <CAS Number> (141)
75330-75-5

>  <ALogP> (141)
4.218

>  <HBA_Count> (141)
4

>  <HBD_Count> (141)
1

>  <Num_RotatableBonds> (141)
7

>  <Name> (141)
ADENOSINE (adenosine).cdx

$$$$
Hyoscyamine (L).cdx
csChFnd80/03121816092D

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M  END
>  <Mol_ID> (142)
142

>  <Formula> (142)
C17H23NO3

>  <MolWeight> (142)
289.36942

>  <Item Name> (142)
Hyoscyamine (Daturine)

>  <Catalog Number> (142)
S4014

>  <Synonyms> (142)
N/A

>  <Target> (142)
AChR

>  <Form> (142)
Free Base

>  <URL> (142)
http://www.selleckchem.com/products/hyoscyamine-daturine.html

>  <CAS Number> (142)
101-31-5

>  <ALogP> (142)
1.721

>  <HBA_Count> (142)
2

>  <HBD_Count> (142)
1

>  <Num_RotatableBonds> (142)
5

>  <Name> (142)
Hyoscyamine (L).cdx

$$$$
Bergapten.cdx
csChFnd80/03121816092D

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>  <Mol_ID> (143)
143

>  <Formula> (143)
C12H8O4

>  <MolWeight> (143)
216.18952

>  <Item Name> (143)
Bergapten

>  <Catalog Number> (143)
S4239

>  <Synonyms> (143)
N/A

>  <Target> (143)
DNA/RNA Synthesis

>  <Form> (143)
Free Base

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

>  <CAS Number> (143)
484-20-8

>  <ALogP> (143)
2.187

>  <HBA_Count> (143)
4

>  <HBD_Count> (143)
0

>  <Num_RotatableBonds> (143)
1

>  <Name> (143)
Bergapten.cdx

$$$$
Aloe-emodin.cdx
csChFnd80/03121816092D

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>  <Mol_ID> (144)
144

>  <Formula> (144)
C15H10O5

>  <MolWeight> (144)
270.2369

>  <Item Name> (144)
Aloe-emodin

>  <Catalog Number> (144)
S2259

>  <Synonyms> (144)
N/A

>  <Target> (144)
Antifection

>  <Form> (144)
Free Base

>  <URL> (144)
http://www.selleckchem.com/products/Aloe-emodin.html

>  <CAS Number> (144)
481-72-1

>  <ALogP> (144)
1.719

>  <HBA_Count> (144)
2

>  <HBD_Count> (144)
3

>  <Num_RotatableBonds> (144)
1

>  <Name> (144)
Aloe-emodin.cdx

$$$$
Taxifolin (Dihydroquercetin).cdx
csChFnd80/03121816092D

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M  END
>  <Mol_ID> (145)
145

>  <Formula> (145)
C15H12O7

>  <MolWeight> (145)
304.25158

>  <Item Name> (145)
Taxifolin (Dihydroquercetin)

>  <Catalog Number> (145)
S2366

>  <Synonyms> (145)
Dihydroquercetin, Taxifolin-(+)

>  <Target> (145)
VEGFR

>  <Form> (145)
Free Base

>  <URL> (145)
http://www.selleckchem.com/products/Taxifolin(Dihydroquercetin).html

>  <CAS Number> (145)
480-18-2

>  <ALogP> (145)
1.479

>  <HBA_Count> (145)
2

>  <HBD_Count> (145)
5

>  <Num_RotatableBonds> (145)
1

>  <Name> (145)
Taxifolin (Dihydroquercetin).cdx

$$$$
Diacerein.cdx
csChFnd80/03121816092D

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 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (146)
146

>  <Formula> (146)
C19H12O8

>  <MolWeight> (146)
368.29378

>  <Item Name> (146)
Diacerein

>  <Catalog Number> (146)
S4267

>  <Synonyms> (146)
N/A

>  <Target> (146)
IL Receptor

>  <Form> (146)
Free Base

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

>  <CAS Number> (146)
13739-02-1

>  <ALogP> (146)
1.973

>  <HBA_Count> (146)
7

>  <HBD_Count> (146)
0

>  <Num_RotatableBonds> (146)
5

>  <Name> (146)
Diacerein.cdx

$$$$
Doxycycline hyclate.cdx
csChFnd80/03121816092D

 74 76  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (147)
147

>  <Formula> (147)
C46H58Cl2N4O18

>  <MolWeight> (147)
1025.87472

>  <Item Name> (147)
Doxycycline hyclate

>  <Catalog Number> (147)
S4163

>  <Synonyms> (147)
N/A

>  <Target> (147)
MMP

>  <Form> (147)
hyclate

>  <URL> (147)
http://www.selleckchem.com/products/doxycycline-hyclate.html

>  <CAS Number> (147)
24390-14-5

>  <ALogP> (147)
-0.955

>  <HBA_Count> (147)
6

>  <HBD_Count> (147)
11

>  <Num_RotatableBonds> (147)
4

>  <Name> (147)
Doxycycline hyclate.cdx

$$$$
Vincristine Sulfate.cdx
csChFnd80/03121816092D

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 64 68  1  0  0  0  0
M  END
>  <Mol_ID> (148)
148

>  <Formula> (148)
C46H58N4O14S

>  <MolWeight> (148)
923.03612

>  <Item Name> (148)
Vincristine Sulfate

>  <Catalog Number> (148)
S1241

>  <Synonyms> (148)
Leurocristine

>  <Target> (148)
Autophagy,Microtubule Associated

>  <Form> (148)
Sulfate

>  <URL> (148)
http://www.selleckchem.com/products/Vincristine-Sulfate.html

>  <CAS Number> (148)
2068-78-2

>  <ALogP> (148)
3.365

>  <HBA_Count> (148)
8

>  <HBD_Count> (148)
1

>  <Num_RotatableBonds> (148)
10

>  <Name> (148)
Vincristine Sulfate.cdx

$$$$
CAY10683 (Santacruzamate A).cdx
csChFnd80/03121816092D

 20 20  0  0  0  0  0  0  0  0999 V2000
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 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
 10 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (149)
149

>  <Formula> (149)
C15H22N2O3

>  <MolWeight> (149)
278.34678

>  <Item Name> (149)
Santacruzamate A (CAY10683)

>  <Catalog Number> (149)
S7595

>  <Synonyms> (149)
N/A

>  <Target> (149)
HDAC

>  <Form> (149)
Free Base

>  <URL> (149)
http://www.selleckchem.com/products/santacruzamate-a-cay10683.html

>  <CAS Number> (149)
1477949-42-0

>  <ALogP> (149)
1.899

>  <HBA_Count> (149)
3

>  <HBD_Count> (149)
2

>  <Num_RotatableBonds> (149)
9

>  <Name> (149)
CAY10683 (Santacruzamate A).cdx

$$$$
Abscisic acid.cdx
csChFnd80/03121816092D

 19 19  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
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    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
  2  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  1  0  0  0
 10 11  2  0  0  0  0
  5 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (150)
150

>  <Formula> (150)
C15H20O4

>  <MolWeight> (150)
264.3169

>  <Item Name> (150)
Abscisic Acid (Dormin)

>  <Catalog Number> (150)
S7594

>  <Synonyms> (150)
Abscisin II

>  <Target> (150)
Others

>  <Form> (150)
Free Base

>  <URL> (150)
http://www.selleckchem.com/products/abscisic-acid-dormin.html

>  <CAS Number> (150)
21293-29-8

>  <ALogP> (150)
2.161

>  <HBA_Count> (150)
2

>  <HBD_Count> (150)
0

>  <Num_RotatableBonds> (150)
3

>  <Name> (150)
Abscisic acid.cdx

$$$$
Piperlongumine.cdx
csChFnd80/03121816092D

 23 24  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
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  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
  8 23  2  0  0  0  0
M  END
>  <Mol_ID> (151)
151

>  <Formula> (151)
C17H19NO5

>  <MolWeight> (151)
317.33646

>  <Item Name> (151)
Piperlongumine

>  <Catalog Number> (151)
S7551

>  <Synonyms> (151)
PPLGM

>  <Target> (151)
ROS,CRM

>  <Form> (151)
Free Base

>  <URL> (151)
http://www.selleckchem.com/products/piperlongumine.html

>  <CAS Number> (151)
20069-09-4

>  <ALogP> (151)
2.135

>  <HBA_Count> (151)
5

>  <HBD_Count> (151)
0

>  <Num_RotatableBonds> (151)
5

>  <Name> (151)
Piperlongumine.cdx

$$$$
Licochalcone A.cdx
csChFnd80/03121816092D

 25 26  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
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    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    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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  2 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 16 10  1  0  0  0  0
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 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
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 19 24  1  0  0  0  0
 25 19  1  0  0  0  0
M  END
>  <Mol_ID> (152)
152

>  <Formula> (152)
C21H22O4

>  <MolWeight> (152)
338.39698

>  <Item Name> (152)
Licochalcone A

>  <Catalog Number> (152)
S7828

>  <Synonyms> (152)
N/A

>  <Target> (152)
Estrogen/progestogen Receptor

>  <Form> (152)
Free Base

>  <URL> (152)
http://www.selleckchem.com/products/licochalcone-a.html

>  <CAS Number> (152)
58749-22-7

>  <ALogP> (152)
4.667

>  <HBA_Count> (152)
2

>  <HBD_Count> (152)
2

>  <Num_RotatableBonds> (152)
6

>  <Name> (152)
Licochalcone A.cdx

$$$$
Xanthohumol.cdx
csChFnd80/03121816092D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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COX

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Xanthohumol.cdx

$$$$
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C25H32O13

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ROS

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Free Base

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32619-42-4

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Oleuropein.cdx

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S4503.cdx
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155

>  <Formula> (155)
C18H32CaN2O10

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>  <Item Name> (155)
Calcium D-Panthotenate

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>  <Synonyms> (155)
D-Pantothenic Acid Calcium

>  <Target> (155)
Vitamin

>  <Form> (155)
Free Base

>  <URL> (155)
http://www.selleckchem.com/products/calcium-d-panthotenate.html

>  <CAS Number> (155)
137-08-6

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S4503.cdx

$$$$
Gossypol-a ceticacid.cdx
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>  <Mol_ID> (156)
156

>  <Formula> (156)
C32H34O10

>  <MolWeight> (156)
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>  <Item Name> (156)
gossypol-Acetic acid 

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S2303

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Pogosin, AT101

>  <Target> (156)
Dehydrogenase

>  <Form> (156)
Acetate

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

>  <CAS Number> (156)
12542-36-8

>  <ALogP> (156)
6.388

>  <HBA_Count> (156)
3

>  <HBD_Count> (156)
6

>  <Num_RotatableBonds> (156)
5

>  <Name> (156)
Gossypol-a ceticacid.cdx

$$$$
L-Arginine hydrochloride.cdx
csChFnd80/03121816092D

 13 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (157)
157

>  <Formula> (157)
C6H15ClN4O2

>  <MolWeight> (157)
210.6619

>  <Item Name> (157)
L-Arginine HCl

>  <Catalog Number> (157)
S3174

>  <Synonyms> (157)
N/A

>  <Target> (157)
NOS

>  <Form> (157)
HCl

>  <URL> (157)
http://www.selleckchem.com/products/l-Arginine-hydrochloride.html

>  <CAS Number> (157)
1119-34-2

>  <ALogP> (157)
-3.449

>  <HBA_Count> (157)
1

>  <HBD_Count> (157)
3

>  <Num_RotatableBonds> (157)
6

>  <Name> (157)
L-Arginine hydrochloride.cdx

$$$$
Schisandrin B.cdx
csChFnd80/03121816092D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.6194    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (158)
158

>  <Formula> (158)
C23H28O6

>  <MolWeight> (158)
400.46482

>  <Item Name> (158)
Schisandrin B

>  <Catalog Number> (158)
S3600

>  <Synonyms> (158)
N/A

>  <Target> (158)
Others

>  <Form> (158)
Free Base

>  <URL> (158)
http://www.selleckchem.com/products/schisandrin-b.html

>  <CAS Number> (158)
61281-37-6

>  <ALogP> (158)
5.067

>  <HBA_Count> (158)
6

>  <HBD_Count> (158)
0

>  <Num_RotatableBonds> (158)
4

>  <Name> (158)
Schisandrin B.cdx

$$$$
Tanshinone I.cdx
csChFnd80/03121816092D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 10  5  1  0  0  0  0
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 12 20  2  0  0  0  0
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M  END
>  <Mol_ID> (159)
159

>  <Formula> (159)
C18H12O3

>  <MolWeight> (159)
276.28608

>  <Item Name> (159)
Tanshinone I

>  <Catalog Number> (159)
S2364

>  <Synonyms> (159)
N/A

>  <Target> (159)
Others

>  <Form> (159)
Free Base

>  <URL> (159)
http://www.selleckchem.com/products/Tanshinone-I.html

>  <CAS Number> (159)
568-73-0

>  <ALogP> (159)
4.084

>  <HBA_Count> (159)
3

>  <HBD_Count> (159)
0

>  <Num_RotatableBonds> (159)
0

>  <Name> (159)
Tanshinone I.cdx

$$$$
Lappaconite Hydrobromide.cdx
csChFnd80/03121816092D

 46 51  0  0  0  0  0  0  0  0999 V2000
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 29 35  1  1  0  0  0
 31 36  1  1  0  0  0
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M  END
>  <Mol_ID> (160)
160

>  <Formula> (160)
C32H45BrN2O8

>  <MolWeight> (160)
665.6123

>  <Item Name> (160)
Lappaconite Hydrobromide

>  <Catalog Number> (160)
S2387

>  <Synonyms> (160)
N/A

>  <Target> (160)
Others

>  <Form> (160)
Hydrobromide

>  <URL> (160)
http://www.selleckchem.com/products/Lappaconite-Hydrobromide.html

>  <CAS Number> (160)
97792-45-5

>  <ALogP> (160)
0.52

>  <HBA_Count> (160)
6

>  <HBD_Count> (160)
1

>  <Num_RotatableBonds> (160)
8

>  <Name> (160)
Lappaconite Hydrobromide.cdx

$$$$
dihydroartemisinin.cdx
csChFnd80/03121816092D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (161)
161

>  <Formula> (161)
C15H24O5

>  <MolWeight> (161)
284.34806

>  <Item Name> (161)
Dihydroartemisinin (DHA)

>  <Catalog Number> (161)
S2290

>  <Synonyms> (161)
N/A

>  <Target> (161)
Others

>  <Form> (161)
Free Base

>  <URL> (161)
http://www.selleckchem.com/products/Dihydroartemisinin(DHA).html

>  <CAS Number> (161)
71939-50-9

>  <ALogP> (161)
1.621

>  <HBA_Count> (161)
4

>  <HBD_Count> (161)
0

>  <Num_RotatableBonds> (161)
0

>  <Name> (161)
dihydroartemisinin.cdx

$$$$
Glycyrrhizic acid.cdx
csChFnd80/03121816092D

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M  END
>  <Mol_ID> (162)
162

>  <Formula> (162)
C42H62O16

>  <MolWeight> (162)
822.93208

>  <Item Name> (162)
Glycyrrhizin (Glycyrrhizic Acid)

>  <Catalog Number> (162)
S2302

>  <Synonyms> (162)
N/A

>  <Target> (162)
Others

>  <Form> (162)
Free Base

>  <URL> (162)
http://www.selleckchem.com/products/Glycyrrhizic-acid.html

>  <CAS Number> (162)
1405-86-3

>  <ALogP> (162)
2.417

>  <HBA_Count> (162)
8

>  <HBD_Count> (162)
5

>  <Num_RotatableBonds> (162)
7

>  <Name> (162)
Glycyrrhizic acid.cdx

$$$$
Limonin.cdx
csChFnd80/03121816092D

 37 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (163)
163

>  <Formula> (163)
C26H30O8

>  <MolWeight> (163)
470.5116

>  <Item Name> (163)
Limonin

>  <Catalog Number> (163)
S2319

>  <Synonyms> (163)
N/A

>  <Target> (163)
Others

>  <Form> (163)
Free Base

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

>  <CAS Number> (163)
1180-71-8

>  <ALogP> (163)
1.447

>  <HBA_Count> (163)
8

>  <HBD_Count> (163)
0

>  <Num_RotatableBonds> (163)
1

>  <Name> (163)
Limonin.cdx

$$$$
Oridonin.cdx
csChFnd80/03121816092D

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 15  9  1  0  0  0  0
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M  END
>  <Mol_ID> (164)
164

>  <Formula> (164)
C20H28O6

>  <MolWeight> (164)
364.43272

>  <Item Name> (164)
Oridonin (Isodonol)

>  <Catalog Number> (164)
S2335

>  <Synonyms> (164)
Isodonol

>  <Target> (164)
Others

>  <Form> (164)
Free Base

>  <URL> (164)
http://www.selleckchem.com/products/Oridonin(Isodonol).html

>  <CAS Number> (164)
28957-04-2

>  <ALogP> (164)
0.2

>  <HBA_Count> (164)
2

>  <HBD_Count> (164)
3

>  <Num_RotatableBonds> (164)
0

>  <Name> (164)
Oridonin.cdx

$$$$
Dihydromyricetin.cdx
csChFnd80/03121816092D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (165)
165

>  <Formula> (165)
C15H12O8

>  <MolWeight> (165)
320.25098

>  <Item Name> (165)
Dihydromyricetin (Ampeloptin)

>  <Catalog Number> (165)
S2399

>  <Synonyms> (165)
Ampeloptin, Ampelopsin,(+)-Ampelopsin, (+)-Dihydromyricetin

>  <Target> (165)
Others

>  <Form> (165)
Free Base

>  <URL> (165)
http://www.selleckchem.com/products/Dihydromyricetin-Ampeloptin.html

>  <CAS Number> (165)
27200-12-0

>  <ALogP> (165)
1.237

>  <HBA_Count> (165)
2

>  <HBD_Count> (165)
6

>  <Num_RotatableBonds> (165)
1

>  <Name> (165)
Dihydromyricetin.cdx

$$$$
Sophocarpine.cdx
csChFnd80/03121816092D

 22 25  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (166)
166

>  <Formula> (166)
C15H22N2O

>  <MolWeight> (166)
246.34798

>  <Item Name> (166)
Sophocarpine

>  <Catalog Number> (166)
S2405

>  <Synonyms> (166)
N/A

>  <Target> (166)
Others

>  <Form> (166)
Free Base

>  <URL> (166)
http://www.selleckchem.com/products/Sophocarpine.html

>  <CAS Number> (166)
6483-15-4

>  <ALogP> (166)
1.394

>  <HBA_Count> (166)
1

>  <HBD_Count> (166)
0

>  <Num_RotatableBonds> (166)
0

>  <Name> (166)
Sophocarpine.cdx

$$$$
NUTRESTORE (glutamine).cdx
csChFnd80/03121816092D

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M  END
>  <Mol_ID> (167)
167

>  <Formula> (167)
C5H10N2O3

>  <MolWeight> (167)
146.1445

>  <Item Name> (167)
L-Glutamine

>  <Catalog Number> (167)
S1749

>  <Synonyms> (167)
N/A

>  <Target> (167)
Others

>  <Form> (167)
Free Base

>  <URL> (167)
http://www.selleckchem.com/products/Glutamine.html

>  <CAS Number> (167)
56-85-9

>  <ALogP> (167)
-4.087

>  <HBA_Count> (167)
2

>  <HBD_Count> (167)
2

>  <Num_RotatableBonds> (167)
4

>  <Name> (167)
NUTRESTORE (glutamine).cdx

$$$$
N6-methyladenosine.cdx
csChFnd80/03121816092D

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M  END
>  <Mol_ID> (168)
168

>  <Formula> (168)
C11H15N5O4

>  <MolWeight> (168)
281.2679

>  <Item Name> (168)
N6-methyladenosine (m6A)

>  <Catalog Number> (168)
S3190

>  <Synonyms> (168)
N/A

>  <Target> (168)
Others

>  <Form> (168)
Free Base

>  <URL> (168)
http://www.selleckchem.com/products/n6-methyladenosine.html

>  <CAS Number> (168)
1867-73-8

>  <ALogP> (168)
-1.326

>  <HBA_Count> (168)
4

>  <HBD_Count> (168)
4

>  <Num_RotatableBonds> (168)
3

>  <Name> (168)
N6-methyladenosine.cdx

$$$$
(+)-Bicuculline.cdx
csChFnd80/03121816092D

 29 34  0  0  0  0  0  0  0  0999 V2000
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    6.7084    3.2401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 28  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 29  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 17  2  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 20  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (169)
169

>  <Formula> (169)
C20H17NO6

>  <MolWeight> (169)
367.35208

>  <Item Name> (169)
(+)-Bicuculline

>  <Catalog Number> (169)
S7071

>  <Synonyms> (169)
D-Bicuculline

>  <Target> (169)
GABA Receptor

>  <Form> (169)
Free Base

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

>  <CAS Number> (169)
485-49-4

>  <ALogP> (169)
2.829

>  <HBA_Count> (169)
6

>  <HBD_Count> (169)
0

>  <Num_RotatableBonds> (169)
1

>  <Name> (169)
(+)-Bicuculline.cdx

$$$$
Cucurbitacin B.cdx
csChFnd80/03121816092D

 43 46  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    5.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.7124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6061    5.8451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0387    7.1765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    7.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4713    8.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3449    6.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8407    8.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7072    7.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7143    6.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6511    5.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0205    5.9690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9573    4.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3267    5.2196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5247    3.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9889    6.0641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    2.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    6.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6611    4.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0134    4.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
  2 19  2  0  0  0  0
  1 20  1  1  0  0  0
 14 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 18 26  1  1  0  0  0
 24 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 16 33  1  6  0  0  0
 17 34  1  6  0  0  0
 11 35  1  6  0  0  0
  5 36  1  6  0  0  0
 10 37  1  1  0  0  0
  9 38  1  1  0  0  0
 12 39  1  1  0  0  0
 28 40  1  0  0  0  0
 28 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
M  END
>  <Mol_ID> (170)
170

>  <Formula> (170)
C32H46O8

>  <MolWeight> (170)
558.70284

>  <Item Name> (170)
Cucurbitacin B

>  <Catalog Number> (170)
S8165

>  <Synonyms> (170)
N/A

>  <Target> (170)
Microtubule Associated

>  <Form> (170)
Free Base

>  <URL> (170)
http://www.selleckchem.com/products/cucurbitacin-b.html

>  <CAS Number> (170)
6199-67-3

>  <ALogP> (170)
2.312

>  <HBA_Count> (170)
5

>  <HBD_Count> (170)
2

>  <Num_RotatableBonds> (170)
6

>  <Name> (170)
Cucurbitacin B.cdx

$$$$
Halofuginone.cdx
csChFnd80/03121816092D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 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
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 16  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 23 24  1  1  0  0  0
M  END
>  <Mol_ID> (171)
171

>  <Formula> (171)
C16H17BrClN3O3

>  <MolWeight> (171)
414.68148

>  <Item Name> (171)
Halofuginone

>  <Catalog Number> (171)
S8144

>  <Synonyms> (171)
N/A

>  <Target> (171)
Others

>  <Form> (171)
Free Base

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

>  <CAS Number> (171)
55837-20-2

>  <ALogP> (171)
1.648

>  <HBA_Count> (171)
3

>  <HBD_Count> (171)
2

>  <Num_RotatableBonds> (171)
4

>  <Name> (171)
Halofuginone.cdx

$$$$
Xylitol.cdx
csChFnd80/03121816092D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (172)
172

>  <Formula> (172)
C5H12O5

>  <MolWeight> (172)
152.14578

>  <Item Name> (172)
Xylitol

>  <Catalog Number> (172)
S4546

>  <Synonyms> (172)
Adonitol, Ribitol, Xylite, D-Xylitol, Adonite

>  <Target> (172)
Others

>  <Form> (172)
Free Base

>  <URL> (172)
http://www.selleckchem.com/products/xylitol.html

>  <CAS Number> (172)
87-99-0

>  <ALogP> (172)
-2.43

>  <HBA_Count> (172)
0

>  <HBD_Count> (172)
5

>  <Num_RotatableBonds> (172)
4

>  <Name> (172)
Xylitol.cdx

$$$$
S4603 Gallic acid.cdx
csChFnd80/03121816092D

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

>  <Formula> (173)
C7H6O5

>  <MolWeight> (173)
170.11954

>  <Item Name> (173)
Gallic acid

>  <Catalog Number> (173)
S4603

>  <Synonyms> (173)
3,4,5-Trihydroxybenzoic acid, Gallate, Benzoic acid

>  <Target> (173)
ROS

>  <Form> (173)
Free Base

>  <URL> (173)
http://www.selleckchem.com/products/gallic-acid.html

>  <CAS Number> (173)
149-91-7

>  <ALogP> (173)
0.733

>  <HBA_Count> (173)
1

>  <HBD_Count> (173)
3

>  <Num_RotatableBonds> (173)
1

>  <Name> (173)
S4603 Gallic acid.cdx

$$$$
RAPAMYCIN.cdx
csChFnd80/03121816092D

 65 68  0  0  0  0  0  0  0  0999 V2000
    3.0668   14.6292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3668   13.4168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0668   12.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668   12.2043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1668   13.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668   14.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693   15.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9717   13.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741   14.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1644   10.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644   10.9961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    9.7879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620   12.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951   10.4854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (174)
174

>  <Formula> (174)
C51H79NO13

>  <MolWeight> (174)
914.17186

>  <Item Name> (174)
Rapamycin (Sirolimus)

>  <Catalog Number> (174)
S1039

>  <Synonyms> (174)
N/A

>  <Target> (174)
mTOR

>  <Form> (174)
Free Base

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

>  <CAS Number> (174)
53123-88-9

>  <ALogP> (174)
6.295

>  <HBA_Count> (174)
10

>  <HBD_Count> (174)
2

>  <Num_RotatableBonds> (174)
6

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/03121816092D

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M  END
>  <Mol_ID> (175)
175

>  <Formula> (175)
C27H30ClNO11

>  <MolWeight> (175)
579.9802

>  <Item Name> (175)
Doxorubicin (Adriamycin) HCl

>  <Catalog Number> (175)
S1208

>  <Synonyms> (175)
N/A

>  <Target> (175)
Topoisomerase

>  <Form> (175)
Hydrochloride

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

>  <CAS Number> (175)
25316-40-9

>  <ALogP> (175)
0.338

>  <HBA_Count> (175)
6

>  <HBD_Count> (175)
5

>  <Num_RotatableBonds> (175)
5

$$$$
Nicotinamide.cdx
csChFnd80/03121816092D

  9  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (176)
176

>  <Formula> (176)
C6H6N2O

>  <MolWeight> (176)
122.12464

>  <Item Name> (176)
Nicotinamide (Vitamin B3)

>  <Catalog Number> (176)
S1899

>  <Synonyms> (176)
Niacinamide, Nicotinic acid amide

>  <Target> (176)
NULL

>  <Form> (176)
Free Base

>  <URL> (176)
http://www.selleckchem.com/products/Nicotinamide(Niacinamide).html

>  <CAS Number> (176)
98-92-0

>  <ALogP> (176)
-0.319

>  <HBA_Count> (176)
2

>  <HBD_Count> (176)
1

>  <Num_RotatableBonds> (176)
1

$$$$
Vitamin B12.cdx
csChFnd80/03121816092D

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M  END
>  <Mol_ID> (177)
177

>  <Formula> (177)
C63H88CoN14O14P

>  <MolWeight> (177)
1355.365181

>  <Item Name> (177)
Vitamin B12

>  <Catalog Number> (177)
S1902

>  <Synonyms> (177)
Cobalamin, vitamin B-12, Cyanocobalamin

>  <Target> (177)
Vitamin

>  <Form> (177)
Free Base

>  <URL> (177)
http://www.selleckchem.com/products/Vitamin-B12.html

>  <CAS Number> (177)
68-19-9

>  <ALogP> (177)
-1.129

>  <HBA_Count> (177)
14

>  <HBD_Count> (177)
9

>  <Num_RotatableBonds> (177)
26

$$$$
Streptozocin.cdx
csChFnd80/03121816092D

 18 18  0  0  0  0  0  0  0  0999 V2000
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    8.4955    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.7079    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7079    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  1  7  1  1  0  0  0
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M  END
>  <Mol_ID> (178)
178

>  <Formula> (178)
C8H15N3O7

>  <MolWeight> (178)
265.2206

>  <Item Name> (178)
Streptozotocin (STZ)

>  <Catalog Number> (178)
S1312

>  <Synonyms> (178)
Streptozocin, Zanosar, STZ

>  <Target> (178)
DNA alkylator

>  <Form> (178)
Free Base

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

>  <CAS Number> (178)
18883-66-4

>  <ALogP> (178)
-2.285

>  <HBA_Count> (178)
3

>  <HBD_Count> (178)
4

>  <Num_RotatableBonds> (178)
3

$$$$
Alizarin.cdx
csChFnd80/03121816092D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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 10  5  1  0  0  0  0
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 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (179)
179

>  <Formula> (179)
C14H8O4

>  <MolWeight> (179)
240.21092

>  <Item Name> (179)
Alizarin

>  <Catalog Number> (179)
S2526

>  <Synonyms> (179)
Rubia, alizarin crimson, crimson madder, rose madder

>  <Target> (179)
P450 (e.g. CYP17)

>  <Form> (179)
Free Base

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

>  <CAS Number> (179)
72-48-0

>  <ALogP> (179)
2.324

>  <HBA_Count> (179)
2

>  <HBD_Count> (179)
2

>  <Num_RotatableBonds> (179)
0

$$$$
Isotretinoin.cdx
csChFnd80/03121816092D

 22 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
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 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
  3 13  1  0  0  0  0
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 11 15  2  0  0  0  0
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 19 11  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (180)
180

>  <Formula> (180)
C20H28O2

>  <MolWeight> (180)
300.43512

>  <Item Name> (180)
Isotretinoin

>  <Catalog Number> (180)
S1379

>  <Synonyms> (180)
Accutane, Amnesteem, Claravis, Sotret

>  <Target> (180)
Hydroxylase

>  <Form> (180)
Free Base

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

>  <CAS Number> (180)
4759-48-2

>  <ALogP> (180)
5.551

>  <HBA_Count> (180)
1

>  <HBD_Count> (180)
0

>  <Num_RotatableBonds> (180)
5

$$$$
ABELCET (amphotericin b).cdx
csChFnd80/03121816092D

 67 69  0  0  0  0  0  0  0  0999 V2000
    2.4291    9.8219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291    8.4171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8624    8.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    9.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458   10.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6415    7.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748   10.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4997   10.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    9.8219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9246   10.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3495   10.5219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   15.7743   10.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8365    8.4171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0489   10.5219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4116    8.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    8.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    8.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    8.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495   11.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    8.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9868    8.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0489    7.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0489    6.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2614    8.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8407    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4116    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8407    0.0000    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  6  0  0  0
  2  7  1  6  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 41 21  1  0  0  0  0
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 40 44  1  0  0  0  0
 22 45  1  1  0  0  0
  9 46  1  1  0  0  0
 11 47  1  1  0  0  0
 14 48  1  1  0  0  0
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 17 50  1  1  0  0  0
 41 51  1  1  0  0  0
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 51 53  2  0  0  0  0
 38 54  1  1  0  0  0
 54 55  1  0  0  0  0
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 40 66  1  1  0  0  0
 55 67  1  1  0  0  0
M  END
>  <Mol_ID> (181)
181

>  <Formula> (181)
C47H73NO17

>  <MolWeight> (181)
924.07902

>  <Item Name> (181)
Amphotericin B

>  <Catalog Number> (181)
S1636

>  <Synonyms> (181)
N/A

>  <Target> (181)
Antifection

>  <Form> (181)
Free Base

>  <URL> (181)
http://www.selleckchem.com/products/Amphotericin-B(Abelcet).

>  <CAS Number> (181)
1397-89-3

>  <ALogP> (181)
-2.617

>  <HBA_Count> (181)
6

>  <HBD_Count> (181)
10

>  <Num_RotatableBonds> (181)
3

$$$$
ACTIGALL (ursodiol).cdx
csChFnd80/03121816092D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.0431    7.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3896    6.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3500    5.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7065    6.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6669    5.2869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0019    5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 14 10  1  0  0  0  0
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 17 12  1  0  0  0  0
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  2 24  1  6  0  0  0
 10 25  1  6  0  0  0
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 23 27  1  6  0  0  0
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 30 32  2  0  0  0  0
 17 23  1  0  0  0  0
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M  END
>  <Mol_ID> (182)
182

>  <Formula> (182)
C24H40O4

>  <MolWeight> (182)
392.572

>  <Item Name> (182)
Ursodiol (Actigal Urso)

>  <Catalog Number> (182)
S1643

>  <Synonyms> (182)
Ursodeoxycholic acid, UDCA, Ursosan, Ursofalk, Urso Forte, Udiliv

>  <Target> (182)
Others

>  <Form> (182)
Free Base

>  <URL> (182)
http://www.selleckchem.com/products/Ursodiol(Actigal).html

>  <CAS Number> (182)
128-13-2

>  <ALogP> (182)
4.014

>  <HBA_Count> (182)
1

>  <HBD_Count> (182)
2

>  <Num_RotatableBonds> (182)
4

$$$$
Adenosine.cdx
csChFnd80/03121816092D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6157    3.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.7240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6943    1.3546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0866    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6561    2.4872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1287    3.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    2.7773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608    0.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3730    3.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4463    4.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393    5.0394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2582    3.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471    2.3771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7946    3.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8678    4.4108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6937    5.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667    6.5665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  1  0  0  0
  5  7  1  1  0  0  0
  3  8  1  6  0  0  0
  4  9  1  6  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (183)
183

>  <Formula> (183)
C10H13N5O4

>  <MolWeight> (183)
267.24132

>  <Item Name> (183)
Adenosine (Adenocard)

>  <Catalog Number> (183)
S1647

>  <Synonyms> (183)
Adenocard

>  <Target> (183)
Others

>  <Form> (183)
Free Base

>  <URL> (183)
http://www.selleckchem.com/products/Adenosine(Adenocard).html

>  <CAS Number> (183)
58-61-7

>  <ALogP> (183)
-1.881

>  <HBA_Count> (183)
4

>  <HBD_Count> (183)
4

>  <Num_RotatableBonds> (183)
2

$$$$
ATRALIN (tretinoin).cdx
csChFnd80/03121816092D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
M  END
>  <Mol_ID> (184)
184

>  <Formula> (184)
C20H28O2

>  <MolWeight> (184)
300.43512

>  <Item Name> (184)
All-trans Retinoic Acid (Tretinoin)

>  <Catalog Number> (184)
S1653

>  <Synonyms> (184)
Vesanoid, Airol, Renova, Atralin, Retin-A, Avita, Stieva-A, all-trans retinoic acid

>  <Target> (184)
Retinoid Receptor

>  <Form> (184)
Free Base

>  <URL> (184)
http://www.selleckchem.com/products/Tretinoin(Aberela).html

>  <CAS Number> (184)
302-79-4

>  <ALogP> (184)
5.551

>  <HBA_Count> (184)
1

>  <HBD_Count> (184)
0

>  <Num_RotatableBonds> (184)
5

$$$$
ESTROGENIC SUBSTANCE (estrone).cdx
csChFnd80/03121816092D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  2  0  0  0  0
M  END
>  <Mol_ID> (185)
185

>  <Formula> (185)
C18H22O2

>  <MolWeight> (185)
270.36608

>  <Item Name> (185)
Estrone

>  <Catalog Number> (185)
S1665

>  <Synonyms> (185)
Oestrone

>  <Target> (185)
Estrogen/progestogen Receptor

>  <Form> (185)
Free Base

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

>  <CAS Number> (185)
53-16-7

>  <ALogP> (185)
3.938

>  <HBA_Count> (185)
1

>  <HBD_Count> (185)
1

>  <Num_RotatableBonds> (185)
0

$$$$
Pregnenolone.cdx
csChFnd80/03121816092D

 26 29  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  1  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  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  1  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
M  END
>  <Mol_ID> (186)
186

>  <Formula> (186)
C21H32O2

>  <MolWeight> (186)
316.47758

>  <Item Name> (186)
Pregnenolone

>  <Catalog Number> (186)
S1914

>  <Synonyms> (186)
N/A

>  <Target> (186)
Estrogen/progestogen Receptor

>  <Form> (186)
Free Base

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

>  <CAS Number> (186)
145-13-1

>  <ALogP> (186)
3.624

>  <HBA_Count> (186)
1

>  <HBD_Count> (186)
1

>  <Num_RotatableBonds> (186)
1

$$$$
AMINOPHYLLINE (aminophylline).cdx
csChFnd80/03121816092D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.7540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1747    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3829    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    7.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    9.4230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    7.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    6.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    9.1559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    8.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    6.8937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6427    9.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   10.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    5.2285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    0.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    2.4322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    0.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   -0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    2.1652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    1.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805   -0.0971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427   -0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    2.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    3.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   -1.7623    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
  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  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  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  1  0  0  0  0
 10 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  2  0  0  0  0
 20 29  1  0  0  0  0
 23 30  2  0  0  0  0
M  END
>  <Mol_ID> (187)
187

>  <Formula> (187)
C16H24N10O4

>  <MolWeight> (187)
420.42636

>  <Item Name> (187)
Aminophylline (Truphylline)

>  <Catalog Number> (187)
S1673

>  <Synonyms> (187)
Somopphyllin, Aminocadol, Phyllocontin

>  <Target> (187)
PDE

>  <Form> (187)
Ethylenediamine

>  <URL> (187)
http://www.selleckchem.com/products/Aminophylline(Truphylline).html

>  <CAS Number> (187)
317-34-0

>  <ALogP> (187)
-2.089

>  <HBA_Count> (187)
6

>  <HBD_Count> (187)
4

>  <Num_RotatableBonds> (187)
1

$$$$
AMPHICOL (chloramphenicol).cdx
csChFnd80/03121816092D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2873    3.5049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2873    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    3.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.6073    0.0000 O   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
    8.4997    5.6097    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  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 10 18  1  1  0  0  0
 11 19  1  1  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (188)
188

>  <Formula> (188)
C11H12Cl2N2O5

>  <MolWeight> (188)
323.12938

>  <Item Name> (188)
Chloramphenicol (Chloromycetin)

>  <Catalog Number> (188)
S1677

>  <Synonyms> (188)
Alficetyn, Chlornitromycin, Chloromycetin

>  <Target> (188)
Antifection

>  <Form> (188)
Free Base

>  <URL> (188)
http://www.selleckchem.com/products/Chloramphenicol(Chloromycetin).html

>  <CAS Number> (188)
56-75-7

>  <ALogP> (188)
1.025

>  <HBA_Count> (188)
1

>  <HBD_Count> (188)
3

>  <Num_RotatableBonds> (188)
6

$$$$
estradiol.cdx
csChFnd80/03121816092D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
M  END
>  <Mol_ID> (189)
189

>  <Formula> (189)
C18H24O2

>  <MolWeight> (189)
272.38196

>  <Item Name> (189)
Estradiol

>  <Catalog Number> (189)
S1709

>  <Synonyms> (189)
17¦Â-estradiol, oestradiol, 17¦Â-Oestradiol, ¦Â-Estradiol

>  <Target> (189)
Estrogen/progestogen Receptor

>  <Form> (189)
Free Base

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

>  <CAS Number> (189)
50-28-2

>  <ALogP> (189)
3.838

>  <HBA_Count> (189)
0

>  <HBD_Count> (189)
2

>  <Num_RotatableBonds> (189)
0

$$$$
TERRAMYCIN (oxytetracycline).cdx
csChFnd80/03121816092D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6911    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4686    1.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1163    0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  2 18  1  0  0  0  0
  6 19  2  0  0  0  0
  3 20  1  6  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 10 23  2  0  0  0  0
 14 24  1  0  0  0  0
 12 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 13  1  0  0  0  0
 28 29  1  0  0  0  0
 11 30  1  1  0  0  0
  5 31  1  6  0  0  0
  4 32  1  6  0  0  0
  7 33  1  6  0  0  0
  8 34  1  6  0  0  0
 11 35  1  6  0  0  0
M  END
>  <Mol_ID> (190)
190

>  <Formula> (190)
C22H24N2O9

>  <MolWeight> (190)
460.43396

>  <Item Name> (190)
Oxytetracycline (Terramycin)

>  <Catalog Number> (190)
S1773

>  <Synonyms> (190)
Terramycin, Liquamycin

>  <Target> (190)
NULL

>  <Form> (190)
Free Base

>  <URL> (190)
http://www.selleckchem.com/products/Oxytetracycline(Terramycin).html

>  <CAS Number> (190)
79-57-2

>  <ALogP> (190)
-1.904

>  <HBA_Count> (190)
3

>  <HBD_Count> (190)
5

>  <Num_RotatableBonds> (190)
2

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/03121816092D

 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> (191)
191

>  <Formula> (191)
C25H38O5

>  <MolWeight> (191)
418.56622

>  <Item Name> (191)
Simvastatin (Zocor)

>  <Catalog Number> (191)
S1792

>  <Synonyms> (191)
Simlup, Simcard, Simvacor, Simvoget, Zorced

>  <Target> (191)
HMG-CoA Reductase

>  <Form> (191)
Free Base

>  <URL> (191)
http://www.selleckchem.com/products/Simvastatin(Zocor).html

>  <CAS Number> (191)
79902-63-9

>  <ALogP> (191)
4.634

>  <HBA_Count> (191)
4

>  <HBD_Count> (191)
1

>  <Num_RotatableBonds> (191)
7

$$$$
CHENIX (chenodiol).cdx
csChFnd80/03121816092D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7024    0.0000 O   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
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    5.6950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.7326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8101    7.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    7.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266    7.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    6.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266    8.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  6  0  0  0
  8 19  1  6  0  0  0
  5 20  1  1  0  0  0
  4 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 17 24  1  6  0  0  0
  9 25  1  1  0  0  0
 12 26  1  1  0  0  0
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
>  <Mol_ID> (192)
192

>  <Formula> (192)
C24H40O4

>  <MolWeight> (192)
392.572

>  <Item Name> (192)
Chenodeoxycholic acid

>  <Catalog Number> (192)
S1843

>  <Synonyms> (192)
Chenodiol, Chenodesoxycholic acid, Chenocholic acid

>  <Target> (192)
NULL

>  <Form> (192)
Free Base

>  <URL> (192)
http://www.selleckchem.com/products/Chenodeoxycholic-acid.html

>  <CAS Number> (192)
474-25-9

>  <ALogP> (192)
4.014

>  <HBA_Count> (192)
1

>  <HBD_Count> (192)
2

>  <Num_RotatableBonds> (192)
4

$$$$
Methoxsalen.cdx
csChFnd80/03121816092D

 16 18  0  0  0  0  0  0  0  0999 V2000
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    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3894    4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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M  END
>  <Mol_ID> (193)
193

>  <Formula> (193)
C12H8O4

>  <MolWeight> (193)
216.18952

>  <Item Name> (193)
Methoxsalen (Oxsoralen)

>  <Catalog Number> (193)
S1952

>  <Synonyms> (193)
Xanthotoxin, Metoxaleno,  Dltasoralen, Meladinine, Uvadex

>  <Target> (193)
P450 (e.g. CYP17)

>  <Form> (193)
Free Base

>  <URL> (193)
http://www.selleckchem.com/products/Methoxsalen(Oxsoralen).html

>  <CAS Number> (193)
298-81-7

>  <ALogP> (193)
2.187

>  <HBA_Count> (193)
4

>  <HBD_Count> (193)
0

>  <Num_RotatableBonds> (193)
1

$$$$
Ammonium Glycyrrhizinate.cdx
csChFnd80/03121816092D

 64 69  0  0  0  0  0  0  0  0999 V2000
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    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.5450    8.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1781    7.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6953    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1634   12.9812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 10  2  0  0  0  0
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 15 16  1  0  0  0  0
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  1 33  1  0  0  0  0
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 12 38  1  1  0  0  0
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 24 40  1  1  0  0  0
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 18 44  1  6  0  0  0
 19 45  1  0  0  0  0
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 27 47  1  6  0  0  0
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M  END
>  <Mol_ID> (194)
194

>  <Formula> (194)
C42H65NO16

>  <MolWeight> (194)
839.9626

>  <Item Name> (194)
Ammonium Glycyrrhizinate (AMGZ)

>  <Catalog Number> (194)
S2376

>  <Synonyms> (194)
AMGZ

>  <Target> (194)
Dehydrogenase

>  <Form> (194)
Glycyrrhizic acid 

>  <URL> (194)
http://www.selleckchem.com/products/Ammonium-Glycyrrhizinate(AMGZ).html

>  <CAS Number> (194)
1407-03-0

>  <ALogP> (194)
-0.915

>  <HBA_Count> (194)
8

>  <HBD_Count> (194)
5

>  <Num_RotatableBonds> (194)
7

$$$$
dextrose.cdx
csChFnd80/03121816092D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  3  8  1  6  0  0  0
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  6 11  1  1  0  0  0
  7 12  2  0  0  0  0
M  END
>  <Mol_ID> (195)
195

>  <Formula> (195)
C6H12O6

>  <MolWeight> (195)
180.15588

>  <Item Name> (195)
Dextrose (D-glucose)

>  <Catalog Number> (195)
S2123

>  <Synonyms> (195)
D-glucose, Grape sugar

>  <Target> (195)
Others

>  <Form> (195)
Free Base

>  <URL> (195)
http://www.selleckchem.com/products/Dextrose(D-glucose).html

>  <CAS Number> (195)
50-99-7

>  <ALogP> (195)
-2.791

>  <HBA_Count> (195)
1

>  <HBD_Count> (195)
5

>  <Num_RotatableBonds> (195)
5

$$$$
XYLO-PFAN (xylose).cdx
csChFnd80/03121816092D

 10  9  0  0  0  0  0  0  0  0999 V2000
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    4.8540    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  8  1  6  0  0  0
  5  9  1  6  0  0  0
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M  END
>  <Mol_ID> (196)
196

>  <Formula> (196)
C5H10O5

>  <MolWeight> (196)
150.1299

>  <Item Name> (196)
Xylose

>  <Catalog Number> (196)
S2124

>  <Synonyms> (196)
N/A

>  <Target> (196)
Others

>  <Form> (196)
Free Base

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

>  <CAS Number> (196)
25990-60-7

>  <ALogP> (196)
-2.28

>  <HBA_Count> (196)
1

>  <HBD_Count> (196)
4

>  <Num_RotatableBonds> (196)
4

$$$$
Atropine sulfate monohydrate.cdx
csChFnd80/03121816092D

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    6.0668   12.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1286   11.4272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.7698   11.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (197)
197

>  <Formula> (197)
C34H50N2O11S

>  <MolWeight> (197)
694.8326

>  <Item Name> (197)
Atropine sulfate monohydrate

>  <Catalog Number> (197)
S2130

>  <Synonyms> (197)
N/A

>  <Target> (197)
AChR

>  <Form> (197)
Sulfate monohydrat

>  <URL> (197)
http://www.selleckchem.com/products/Atropine-sulfate-monohydrate.html

>  <CAS Number> (197)
5908-99-6

>  <ALogP> (197)
2.628

>  <HBA_Count> (197)
4

>  <HBD_Count> (197)
2

>  <Num_RotatableBonds> (197)
10

$$$$
Biotin.cdx
csChFnd80/03121816092D

 18 19  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
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  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (198)
198

>  <Formula> (198)
C10H16N2O3S

>  <MolWeight> (198)
244.31064

>  <Item Name> (198)
Biotin (Vitamin B7)

>  <Catalog Number> (198)
S3130

>  <Synonyms> (198)
N/A

>  <Target> (198)
Vitamin

>  <Form> (198)
Free Base

>  <URL> (198)
http://www.selleckchem.com/products/biotin-vitamin-b7.html

>  <CAS Number> (198)
58-85-5

>  <ALogP> (198)
0.67

>  <HBA_Count> (198)
2

>  <HBD_Count> (198)
2

>  <Num_RotatableBonds> (198)
5

$$$$
Dehydroepiandrosterone.cdx
csChFnd80/03121816092D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17 12  1  0  0  0  0
  2 18  1  1  0  0  0
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  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  2  0  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
M  END
>  <Mol_ID> (199)
199

>  <Formula> (199)
C19H28O2

>  <MolWeight> (199)
288.42442

>  <Item Name> (199)
Dehydroepiandrosterone (DHEA)

>  <Catalog Number> (199)
S2604

>  <Synonyms> (199)
DHEA

>  <Target> (199)
Androgen Receptor

>  <Form> (199)
Free Base

>  <URL> (199)
http://www.selleckchem.com/products/Dehydroepiandrosterone(DHEA).html

>  <CAS Number> (199)
53-43-0

>  <ALogP> (199)
3.338

>  <HBA_Count> (199)
1

>  <HBD_Count> (199)
1

>  <Num_RotatableBonds> (199)
0

$$$$
Estriol.cdx
csChFnd80/03121816092D

 24 27  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
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    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
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 17 23  1  1  0  0  0
 16 24  1  6  0  0  0
M  END
>  <Mol_ID> (200)
200

>  <Formula> (200)
C18H24O3

>  <MolWeight> (200)
288.38136

>  <Item Name> (200)
Estriol

>  <Catalog Number> (200)
S2466

>  <Synonyms> (200)
Oestriol

>  <Target> (200)
Estrogen/progestogen Receptor

>  <Form> (200)
Free Base

>  <URL> (200)
http://www.selleckchem.com/products/Estriol(Oestriol).html

>  <CAS Number> (200)
50-27-1

>  <ALogP> (200)
2.871

>  <HBA_Count> (200)
0

>  <HBD_Count> (200)
3

>  <Num_RotatableBonds> (200)
0

$$$$
Mycophenolic acid.cdx
csChFnd80/03121816092D

 23 24  0  0  0  0  0  0  0  0999 V2000
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 10 11  1  0  0  0  0
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 13  5  1  0  0  0  0
  7 14  2  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 12 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (201)
201

>  <Formula> (201)
C17H20O6

>  <MolWeight> (201)
320.3371

>  <Item Name> (201)
Mycophenolic acid

>  <Catalog Number> (201)
S2487

>  <Synonyms> (201)
Mycophenolate

>  <Target> (201)
Dehydrogenase

>  <Form> (201)
Free Base

>  <URL> (201)
http://www.selleckchem.com/products/Mycophenolic-acid(Mycophenolate).html

>  <CAS Number> (201)
24280-93-1

>  <ALogP> (201)
3.157

>  <HBA_Count> (201)
4

>  <HBD_Count> (201)
1

>  <Num_RotatableBonds> (201)
6

$$$$
Novobiocin sodium.cdx
csChFnd80/03121816092D

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    9.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.1781    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5988    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0166    8.0306    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 23  1  0  0  0  0
  1 28  1  1  0  0  0
  3 29  1  6  0  0  0
  2 30  1  6  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
 10 37  1  0  0  0  0
 15 38  2  0  0  0  0
 26 39  1  0  0  0  0
 25 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
>  <Mol_ID> (202)
202

>  <Formula> (202)
C31H35N2NaO11

>  <MolWeight> (202)
634.60617

>  <Item Name> (202)
Novobiocin sodium (Albamycin)

>  <Catalog Number> (202)
S2492

>  <Synonyms> (202)
Albamycin, Cathomycin

>  <Target> (202)
Topoisomerase

>  <Form> (202)
Sodium Salt

>  <URL> (202)
www.selleckchem.com/products/Novobiocin-sodium(Albamycin).html

>  <CAS Number> (202)
1476-53-5

>  <ALogP> (202)
2.747

>  <HBA_Count> (202)
8

>  <HBD_Count> (202)
4

>  <Num_RotatableBonds> (202)
9

$$$$
Spectinomycin  HCl.cdx
csChFnd80/03121816092D

 28 28  0  0  0  0  0  0  0  0999 V2000
    2.4165    6.2417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    4.8417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    4.1417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    4.8417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    6.9417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    4.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    6.2417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    6.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    6.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    4.2313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    4.2313    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  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 11 15  2  0  0  0  0
  9 16  1  1  0  0  0
  8 17  1  1  0  0  0
  3 18  1  1  0  0  0
  2 19  1  1  0  0  0
  1 20  1  1  0  0  0
  6 21  1  6  0  0  0
  5 22  1  6  0  0  0
 13 23  1  6  0  0  0
  4 24  1  1  0  0  0
 20 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
>  <Mol_ID> (203)
203

>  <Formula> (203)
C14H26Cl2N2O7

>  <MolWeight> (203)
405.27144

>  <Item Name> (203)
Spectinomycin 2HCl

>  <Catalog Number> (203)
S2510

>  <Synonyms> (203)
N/A

>  <Target> (203)
Antifection

>  <Form> (203)
dihydrochloride

>  <URL> (203)
www.selleckchem.com/products/Spectinomycin--hydrochloride.html

>  <CAS Number> (203)
21736-83-4

>  <ALogP> (203)
-1.566

>  <HBA_Count> (203)
4

>  <HBD_Count> (203)
4

>  <Num_RotatableBonds> (203)
2

$$$$
Epinephrine bitartrate.cdx
csChFnd80/03121816092D

 23 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.4122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8582    5.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.4146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    3.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8193    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0360    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8193    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6069    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0360    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2484    1.4024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2484    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4609    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4609    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6733    1.4024    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
  5  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  6  0  0  0
 15 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (204)
204

>  <Formula> (204)
C13H19NO9

>  <MolWeight> (204)
333.29126

>  <Item Name> (204)
Epinephrine bitartrate (Adrenalinium)

>  <Catalog Number> (204)
S2521

>  <Synonyms> (204)
D02149, Adrenalinetartrate, Adrenaline tatrate, Epinephrine Acid Tartrate

>  <Target> (204)
Adrenergic Receptor

>  <Form> (204)
tartrate 

>  <URL> (204)
http://www.selleckchem.com/products/Epinephrine-bitartrate-Adrenalinium.html

>  <CAS Number> (204)
51-42-3

>  <ALogP> (204)
-3.996

>  <HBA_Count> (204)
2

>  <HBD_Count> (204)
6

>  <Num_RotatableBonds> (204)
6

$$$$
L-Adrenaline.cdx
csChFnd80/03121816092D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  5  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (205)
205

>  <Formula> (205)
C9H13NO3

>  <MolWeight> (205)
183.20442

>  <Item Name> (205)
L-Adrenaline (Epinephrine)

>  <Catalog Number> (205)
S2522

>  <Synonyms> (205)
Adrenaline, d-Adrenaline, Adnephrine, Adrenalin, Chelafrin, Epinefrina, Epinephran, Epiren

>  <Target> (205)
Adrenergic Receptor

>  <Form> (205)
Free Base

>  <URL> (205)
http://www.selleckchem.com/products/L-Adrenaline-Epinephrine.html

>  <CAS Number> (205)
51-43-4

>  <ALogP> (205)
0.372

>  <HBA_Count> (205)
0

>  <HBD_Count> (205)
4

>  <Num_RotatableBonds> (205)
3

$$$$
Dopamine hydrochloride.cdx
csChFnd80/03121816092D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.8622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9784    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  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
M  END
>  <Mol_ID> (206)
206

>  <Formula> (206)
C8H12ClNO2

>  <MolWeight> (206)
189.63938

>  <Item Name> (206)
Dopamine hydrochloride (Inotropin)

>  <Catalog Number> (206)
S2529

>  <Synonyms> (206)
ASL 279, Cardiosteril, Dopamine Fresenius, Dopastat, Intropin, Rascordin, Revivan, Tensami

>  <Target> (206)
Dopamine Receptor

>  <Form> (206)
Hydrochloride

>  <URL> (206)
http://www.selleckchem.com/products/Dopamine-hydrochloride-Inotropin.html

>  <CAS Number> (206)
62-31-7

>  <ALogP> (206)
1.155

>  <HBA_Count> (206)
0

>  <HBD_Count> (206)
3

>  <Num_RotatableBonds> (206)
2

$$$$
Asaraldehyde.cdx
csChFnd80/03121816092D

 14 14  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
    2.4249    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    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
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0024    0.0000 O   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
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
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  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <Mol_ID> (207)
207

>  <Formula> (207)
C10H12O4

>  <MolWeight> (207)
196.19988

>  <Item Name> (207)
Asaraldehyde (Asaronaldehyde)

>  <Catalog Number> (207)
S2531

>  <Synonyms> (207)
Asaronaldehyde, Asarylaldehyde, NSC 89299

>  <Target> (207)
COX

>  <Form> (207)
Free Base

>  <URL> (207)
http://www.selleckchem.com/products/Asaraldehyde-Asaronaldehyde.html

>  <CAS Number> (207)
4460-86-0

>  <ALogP> (207)
1.54

>  <HBA_Count> (207)
4

>  <HBD_Count> (207)
0

>  <Num_RotatableBonds> (207)
4

$$$$
Niacin(acid).cdx
csChFnd80/03121816092D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (208)
208

>  <Formula> (208)
C6H5NO2

>  <MolWeight> (208)
123.1094

>  <Item Name> (208)
Niacin (Nicotinic acid)

>  <Catalog Number> (208)
S1744

>  <Synonyms> (208)
Vitamin B3, Niacinamide, Nicotinic acid

>  <Target> (208)
Vitamin

>  <Form> (208)
Free Base

>  <URL> (208)
http://www.selleckchem.com/products/Niacin(Nicotinic-acid).html

>  <CAS Number> (208)
59-67-6

>  <ALogP> (208)
0.309

>  <HBA_Count> (208)
2

>  <HBD_Count> (208)
0

>  <Num_RotatableBonds> (208)
1

$$$$
Cortisone acetate.cdx
csChFnd80/03121816092D

 32 35  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  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    5.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6958    5.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6294    4.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1270    6.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 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
  5 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 17 32  1  6  0  0  0
M  END
>  <Mol_ID> (209)
209

>  <Formula> (209)
C23H30O6

>  <MolWeight> (209)
402.4807

>  <Item Name> (209)
Cortisone acetate (Cortone)

>  <Catalog Number> (209)
S2559

>  <Synonyms> (209)
Artriona, Biocort Acetate, Cortadren, Incortin, NSC 49420, Scheroson

>  <Target> (209)
Glucocorticoid Receptor

>  <Form> (209)
Free Base

>  <URL> (209)
http://www.selleckchem.com/products/Cortisone-acetate-Cortone.html

>  <CAS Number> (209)
50-04-4

>  <ALogP> (209)
1.619

>  <HBA_Count> (209)
5

>  <HBD_Count> (209)
0

>  <Num_RotatableBonds> (209)
4

$$$$
Ginkgolide A.cdx
csChFnd80/03121816092D

 31 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    2.4591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5544    2.8918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5544    4.2918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2229    4.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859    2.4591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7088    3.5918    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8859    4.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5317    2.4591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8631    2.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8631    4.2918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5317    4.7244    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2482    1.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1693    1.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3989    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    1.4966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    5.6869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    1.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5216    1.4692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9918    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8460    6.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2664    4.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1205    5.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8840    5.0867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9572    6.4848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6502    6.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692    5.8985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2891    8.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13  8  1  0  0  0  0
  7 14  1  6  0  0  0
 10 15  1  0  0  0  0
 14 15  1  0  0  0  0
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  4 17  1  6  0  0  0
  5 18  1  6  0  0  0
  3 19  1  6  0  0  0
 10 20  1  6  0  0  0
 12 21  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 28 13  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  1  0  0  0
  7 30  1  0  0  0  0
 28 31  1  1  0  0  0
M  END
>  <Mol_ID> (210)
210

>  <Formula> (210)
C20H24O9

>  <MolWeight> (210)
408.39916

>  <Item Name> (210)
Ginkgolide A

>  <Catalog Number> (210)
S2026

>  <Synonyms> (210)
BN52020

>  <Target> (210)
GABA Receptor

>  <Form> (210)
Free Base

>  <URL> (210)
http://www.selleckchem.com/products/ginkgolide-a.html

>  <CAS Number> (210)
15291-75-5

>  <ALogP> (210)
-0.022

>  <HBA_Count> (210)
7

>  <HBD_Count> (210)
1

>  <Num_RotatableBonds> (210)
1

$$$$
(+,-)-Octopamine hydrochloride.cdx
csChFnd80/03121816092D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.3703    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    3.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.3703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    0.0000    0.0000 Cl  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
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (211)
211

>  <Formula> (211)
C8H12ClNO2

>  <MolWeight> (211)
189.63938

>  <Item Name> (211)
(+,-)-Octopamine HCl

>  <Catalog Number> (211)
S3188

>  <Synonyms> (211)
N/A

>  <Target> (211)
Dopamine Receptor

>  <Form> (211)
HCl

>  <URL> (211)
http://www.selleckchem.com/products/octopamine-hcl.html

>  <CAS Number> (211)
770-05-8

>  <ALogP> (211)
0.565

>  <HBA_Count> (211)
0

>  <HBD_Count> (211)
3

>  <Num_RotatableBonds> (211)
2

$$$$
Pyridoxine hydrochloride.cdx
csChFnd80/03121816092D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    5.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9000    5.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  5  6  1  0  0  0  0
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  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (212)
212

>  <Formula> (212)
C8H12ClNO3

>  <MolWeight> (212)
205.63878

>  <Item Name> (212)
Pyridoxine hydrochloride

>  <Catalog Number> (212)
S3113

>  <Synonyms> (212)
N/A

>  <Target> (212)
Vitamin

>  <Form> (212)
Hydrochloride

>  <URL> (212)
http://www.selleckchem.com/products/pyridoxine-hydrochloride.html

>  <CAS Number> (212)
58-56-0

>  <ALogP> (212)
-0.108

>  <HBA_Count> (212)
1

>  <HBD_Count> (212)
3

>  <Num_RotatableBonds> (212)
2

$$$$
Uridine.cdx
csChFnd80/03121816092D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8440    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8440    1.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    1.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  6  1  2  0  0  0  0
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 13  9  1  0  0  0  0
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 12 16  1  6  0  0  0
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M  END
>  <Mol_ID> (213)
213

>  <Formula> (213)
C9H12N2O6

>  <MolWeight> (213)
244.20138

>  <Item Name> (213)
Uridine

>  <Catalog Number> (213)
S2029

>  <Synonyms> (213)
N/A

>  <Target> (213)
DNA/RNA Synthesis

>  <Form> (213)
Free Base

>  <URL> (213)
http://www.selleckchem.com/products/uridine.html

>  <CAS Number> (213)
58-96-8

>  <ALogP> (213)
-2.451

>  <HBA_Count> (213)
3

>  <HBD_Count> (213)
4

>  <Num_RotatableBonds> (213)
2

$$$$
NATACYN (natamycin).cdx
csChFnd80/03121816092D

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    1.2124    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (214)
214

>  <Formula> (214)
C33H47NO13

>  <MolWeight> (214)
665.72518

>  <Item Name> (214)
Natamycin

>  <Catalog Number> (214)
S1517

>  <Synonyms> (214)
Pimaricin

>  <Target> (214)
Antifection

>  <Form> (214)
Free Base

>  <URL> (214)
http://www.selleckchem.com/products/Natamycin(Pimaricin).htm

>  <CAS Number> (214)
7681-93-8

>  <ALogP> (214)
-2.824

>  <HBA_Count> (214)
7

>  <HBD_Count> (214)
5

>  <Num_RotatableBonds> (214)
3

$$$$
L-Thyroxine.cdx
csChFnd80/03121816092D

 24 25  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (215)
215

>  <Formula> (215)
C15H11I4NO4

>  <MolWeight> (215)
776.87002

>  <Item Name> (215)
L-Thyroxine

>  <Catalog Number> (215)
S2599

>  <Synonyms> (215)
N/A

>  <Target> (215)
Others

>  <Form> (215)
Free Base

>  <URL> (215)
http://www.selleckchem.com/products/l-thyroxine.html

>  <CAS Number> (215)
51-48-9

>  <ALogP> (215)
2.026

>  <HBA_Count> (215)
2

>  <HBD_Count> (215)
2

>  <Num_RotatableBonds> (215)
5

$$$$
Tetracycline hydrochloride.cdx
csChFnd80/03121816092D

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    8.4871    6.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4895    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5822    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    1.2082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.9207    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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  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
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 18 13  1  0  0  0  0
 10 19  2  0  0  0  0
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 12 22  1  1  0  0  0
  7 23  1  1  0  0  0
 15 24  1  1  0  0  0
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  9  8  1  0  0  0  0
 14 34  1  0  0  0  0
 13 35  1  1  0  0  0
M  END
>  <Mol_ID> (216)
216

>  <Formula> (216)
C22H25ClN2O8

>  <MolWeight> (216)
480.8955

>  <Item Name> (216)
Tetracycline hydrochloride

>  <Catalog Number> (216)
S2574

>  <Synonyms> (216)
N/A

>  <Target> (216)
Antifection

>  <Form> (216)
Hydrochloride

>  <URL> (216)
http://www.selleckchem.com/products/tetracycline-hydrochloride.html

>  <CAS Number> (216)
64-75-5

>  <ALogP> (216)
-0.513

>  <HBA_Count> (216)
3

>  <HBD_Count> (216)
4

>  <Num_RotatableBonds> (216)
2

$$$$
10-DAB.cdx
csChFnd80/03121816092D

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   10.0138    8.3041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 20 15  1  0  0  0  0
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 17 13  1  0  0  0  0
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M  END
>  <Mol_ID> (217)
217

>  <Formula> (217)
C29H36O10

>  <MolWeight> (217)
544.59014

>  <Item Name> (217)
10-DAB (10-Deacetylbaccatin)

>  <Catalog Number> (217)
S2409

>  <Synonyms> (217)
N/A

>  <Target> (217)
Others

>  <Form> (217)
Free Base

>  <URL> (217)
http://www.selleckchem.com/products/10-dab-10-deacetylbaccatin.html

>  <CAS Number> (217)
32981-86-5

>  <ALogP> (217)
0.364

>  <HBA_Count> (217)
6

>  <HBD_Count> (217)
3

>  <Num_RotatableBonds> (217)
5

$$$$
Cephalomannine.cdx
csChFnd80/03121816092D

 61 66  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (218)
218

>  <Formula> (218)
C45H53NO14

>  <MolWeight> (218)
831.90062

>  <Item Name> (218)
Cephalomannine

>  <Catalog Number> (218)
S2408

>  <Synonyms> (218)
N/A

>  <Target> (218)
Others

>  <Form> (218)
Free Base

>  <URL> (218)
http://www.selleckchem.com/products/cephalomannine.html

>  <CAS Number> (218)
71610-00-9

>  <ALogP> (218)
2.937

>  <HBA_Count> (218)
11

>  <HBD_Count> (218)
3

>  <Num_RotatableBonds> (218)
14

$$$$
Cytidine.cdx
csChFnd80/03121816092D

 17 18  0  0  0  0  0  0  0  0999 V2000
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    1.9550    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6550    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0244    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5675    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  1  0  0  0  0
  9  2  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13  9  1  0  0  0  0
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 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (219)
219

>  <Formula> (219)
C9H13N3O5

>  <MolWeight> (219)
243.21662

>  <Item Name> (219)
Cytidine

>  <Catalog Number> (219)
S2053

>  <Synonyms> (219)
N/A

>  <Target> (219)
Others

>  <Form> (219)
Free Base

>  <URL> (219)
http://www.selleckchem.com/products/cytidine.html

>  <CAS Number> (219)
65-46-3

>  <ALogP> (219)
-2.396

>  <HBA_Count> (219)
3

>  <HBD_Count> (219)
4

>  <Num_RotatableBonds> (219)
2

$$$$
Nocodazole.cdx
csChFnd80/03121816092D

 21 23  0  0  0  0  0  0  0  0999 V2000
   10.5240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3116    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5240    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7365    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5834    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8834    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8202    1.5306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8834    4.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    4.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7834    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    4.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    1.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    2.4246    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  7 10  2  0  0  0  0
 14 15  2  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
 16 20  1  0  0  0  0
 14 16  1  0  0  0  0
 12 14  1  0  0  0  0
  2  5  1  0  0  0  0
  4 21  1  0  0  0  0
M  END
>  <Mol_ID> (220)
220

>  <Formula> (220)
C14H11N3O3S

>  <MolWeight> (220)
301.32044

>  <Item Name> (220)
Nocodazole

>  <Catalog Number> (220)
S2775

>  <Synonyms> (220)
N/A

>  <Target> (220)
Microtubule Associated

>  <Form> (220)
Free Base

>  <URL> (220)
http://www.selleckchem.com/products/nocodazole.html

>  <CAS Number> (220)
31430-18-9

>  <ALogP> (220)
3.008

>  <HBA_Count> (220)
4

>  <HBD_Count> (220)
2

>  <Num_RotatableBonds> (220)
4

$$$$
Piceatannol.cdx
csChFnd80/03121816092D

 18 19  0  0  0  0  0  0  0  0999 V2000
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  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
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 15 16  1  0  0  0  0
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 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 10 11  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (221)
221

>  <Formula> (221)
C14H12O4

>  <MolWeight> (221)
244.24268

>  <Item Name> (221)
Piceatannol

>  <Catalog Number> (221)
S3026

>  <Synonyms> (221)
N/A

>  <Target> (221)
Others

>  <Form> (221)
Free Base

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

>  <CAS Number> (221)
10083-24-6

>  <ALogP> (221)
2.848

>  <HBA_Count> (221)
0

>  <HBD_Count> (221)
4

>  <Num_RotatableBonds> (221)
2

$$$$
Hydroxyecdysone.cdx
csChFnd80/03121816092D

 36 39  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  1  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  2  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3312    6.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1270    8.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4916    8.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4893    9.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 10  5  1  0  0  0  0
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 14 10  1  0  0  0  0
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 17 16  1  1  0  0  0
 17 12  1  0  0  0  0
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 12 21  1  1  0  0  0
  7 22  2  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
 24 26  1  6  0  0  0
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 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 11 32  1  6  0  0  0
 10 33  1  6  0  0  0
  2 34  1  1  0  0  0
 23 35  1  6  0  0  0
 23 36  1  0  0  0  0
M  END
>  <Mol_ID> (222)
222

>  <Formula> (222)
C27H44O7

>  <MolWeight> (222)
480.63406

>  <Item Name> (222)
20-Hydroxyecdysone

>  <Catalog Number> (222)
S2417

>  <Synonyms> (222)
N/A

>  <Target> (222)
Others

>  <Form> (222)
Free Base

>  <URL> (222)
http://www.selleckchem.com/products/20-hydroxyecdysone.html

>  <CAS Number> (222)
5289-74-7

>  <ALogP> (222)
1.137

>  <HBA_Count> (222)
1

>  <HBD_Count> (222)
3

>  <Num_RotatableBonds> (222)
5

$$$$
Daunomycin HCL.cdx
csChFnd80/03121816092D

 40 43  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 30 36  1  1  0  0  0
 34 37  1  1  0  0  0
 33 38  1  1  0  0  0
 32 39  1  1  0  0  0
M  END
>  <Mol_ID> (223)
223

>  <Formula> (223)
C27H30ClNO10

>  <MolWeight> (223)
563.9808

>  <Item Name> (223)
Daunorubicin HCl (Daunomycin HCl)

>  <Catalog Number> (223)
S3035

>  <Synonyms> (223)
N/A

>  <Target> (223)
Telomerase

>  <Form> (223)
Hydrochloride

>  <URL> (223)
http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

>  <CAS Number> (223)
23541-50-6

>  <ALogP> (223)
1.01

>  <HBA_Count> (223)
6

>  <HBD_Count> (223)
4

>  <Num_RotatableBonds> (223)
4

$$$$
Acarbose.cdx
csChFnd80/03121816092D

 44 47  0  0  0  0  0  0  0  0999 V2000
    3.6289    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2620    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6827    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8951    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8951    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6827    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    7.6879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    9.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    1.3976    0.0000 O   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
   12.1033    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3158    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3158    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1033    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8909    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5240    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    9.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9827    6.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  1  8  1  6  0  0  0
  3  9  1  6  0  0  0
 10  7  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
  6 16  1  1  0  0  0
  2 17  1  1  0  0  0
 18  8  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  6  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  1  0  0  0
 23 28  1  6  0  0  0
 11 29  1  1  0  0  0
 15 30  1  1  0  0  0
 30 31  1  0  0  0  0
 12 32  1  6  0  0  0
 13 33  1  6  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 36 40  1  6  0  0  0
 37 41  1  1  0  0  0
 35 42  1  1  0  0  0
 39 43  1  1  0  0  0
 43 44  1  0  0  0  0
M  END
>  <Mol_ID> (224)
224

>  <Formula> (224)
C25H43NO18

>  <MolWeight> (224)
645.60482

>  <Item Name> (224)
Acarbose

>  <Catalog Number> (224)
S1271

>  <Synonyms> (224)
Prandase, Precose, Glucobay, Bay-g 5421

>  <Target> (224)
Others

>  <Form> (224)
Free Base

>  <URL> (224)
http://www.selleckchem.com/products/Acarbose.html

>  <CAS Number> (224)
56180-94-0

>  <ALogP> (224)
-6.839

>  <HBA_Count> (224)
5

>  <HBD_Count> (224)
13

>  <Num_RotatableBonds> (224)
9

$$$$
Ascorbic acid.cdx
csChFnd80/03121816092D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.8967    3.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6870    1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3870    0.3105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3870    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    0.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7393    3.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  3  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 10  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <Mol_ID> (225)
225

>  <Formula> (225)
C6H8O6

>  <MolWeight> (225)
176.12412

>  <Item Name> (225)
Vitamin C (Ascorbic acid)

>  <Catalog Number> (225)
S3114

>  <Synonyms> (225)
N/A

>  <Target> (225)
Vitamin

>  <Form> (225)
Free Base

>  <URL> (225)
http://www.selleckchem.com/products/vitamin-c-ascorbic-acid.html

>  <CAS Number> (225)
50-81-7

>  <ALogP> (225)
-1.709

>  <HBA_Count> (225)
2

>  <HBD_Count> (225)
4

>  <Num_RotatableBonds> (225)
2

$$$$
Gambogic acid.cdx
csChFnd80/03121816092D

 46 51  0  0  0  0  0  0  0  0999 V2000
    4.5346    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5362    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    4.2489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7110    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209    5.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7110    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736    3.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    2.1731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0705    6.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7013    0.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    4.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    7.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1048    5.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    7.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798    9.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1049    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2475    6.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907    6.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2475    7.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8412    3.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    8.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918    8.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9717    2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3704    3.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4930    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8958    2.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2007    0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4818    4.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    4.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    4.5865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    7.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236    5.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    4.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 21  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  2  0  0  0  0
 21 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 28 39  1  1  0  0  0
  8 40  2  0  0  0  0
  3  5  1  1  0  0  0
 41 42  1  0  0  0  0
 42  1  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
  3 45  1  0  0  0  0
 45 41  1  0  0  0  0
 42 46  1  6  0  0  0
 10 46  1  6  0  0  0
M  END
>  <Mol_ID> (226)
226

>  <Formula> (226)
C38H44O8

>  <MolWeight> (226)
628.75116

>  <Item Name> (226)
Gambogic Acid

>  <Catalog Number> (226)
S2448

>  <Synonyms> (226)
N/A

>  <Target> (226)
Bcl-2,Caspase

>  <Form> (226)
Free Base

>  <URL> (226)
http://www.selleckchem.com/products/gambogic-acid.html

>  <CAS Number> (226)
2752-65-0

>  <ALogP> (226)
6.957

>  <HBA_Count> (226)
6

>  <HBD_Count> (226)
1

>  <Num_RotatableBonds> (226)
8

$$$$
Betulinic acid.cdx
csChFnd80/03121816092D

 37 41  0  0  0  0  0  0  0  0999 V2000
    8.5250    6.2476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7513    5.5461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3134    5.5461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8194    7.6016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7513    4.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7715    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1051    5.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    4.1532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1067    6.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2025    7.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8971    8.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5250    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4730    3.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0811    6.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1067    3.4517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3134    2.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855    5.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3682    9.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855    4.1532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1166    2.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    3.4517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9149    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    2.0538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4622    4.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2360    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  7  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  3  9  1  0  0  0  0
  3 30  1  1  0  0  0
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  7 14  2  0  0  0  0
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  8 16  1  6  0  0  0
  8 12  1  0  0  0  0
  9 17  1  0  0  0  0
 11 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  1  0  0  0
 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  6  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 31  1  1  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 33  1  6  0  0  0
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 25 27  1  0  0  0  0
 25 35  1  0  0  0  0
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 27 28  1  1  0  0  0
 25 36  1  0  0  0  0
 11 37  1  0  0  0  0
M  END
>  <Mol_ID> (227)
227

>  <Formula> (227)
C30H48O3

>  <MolWeight> (227)
456.70032

>  <Item Name> (227)
Betulinic acid

>  <Catalog Number> (227)
S3603

>  <Target> (227)
N/A

>  <Form> (227)
Free Base

>  <URL> (227)
http://www.selleckchem.com/products/betulinic-acid.html

>  <CAS Number> (227)
472-15-1

>  <ALogP> (227)
6.546

>  <HBA_Count> (227)
1

>  <HBD_Count> (227)
1

>  <Num_RotatableBonds> (227)
2

$$$$
Melatonin.cdx
csChFnd80/03121816092D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.0927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4927    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621    2.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085    4.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295    4.6735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5989    1.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2894    1.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3262    0.7734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5795    3.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (228)
228

>  <Formula> (228)
C13H16N2O2

>  <MolWeight> (228)
232.27834

>  <Item Name> (228)
Melatonin

>  <Catalog Number> (228)
S1204

>  <Synonyms> (228)
Melatonex

>  <Target> (228)
MT Receptor

>  <Form> (228)
Free Base

>  <URL> (228)
http://www.selleckchem.com/products/Melatonin.html

>  <CAS Number> (228)
73-31-4

>  <ALogP> (228)
1.555

>  <HBA_Count> (228)
2

>  <HBD_Count> (228)
2

>  <Num_RotatableBonds> (228)
4

$$$$
Epiandrosterone.cdx
csChFnd80/03121816092D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  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 C   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  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  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
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  1  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
  4 22  1  6  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
 17 25  2  0  0  0  0
M  END
>  <Mol_ID> (229)
229

>  <Formula> (229)
C19H30O2

>  <MolWeight> (229)
290.4403

>  <Item Name> (229)
Epiandrosterone (3¦Â-androsterone)

>  <Catalog Number> (229)
S2832

>  <Synonyms> (229)
N/A

>  <Target> (229)
Estrogen/progestogen Receptor

>  <Form> (229)
Free Base

>  <URL> (229)
http://www.selleckchem.com/products/epiandrosterone-3beta-androsterone.html

>  <CAS Number> (229)
481-29-8

>  <ALogP> (229)
3.588

>  <HBA_Count> (229)
1

>  <HBD_Count> (229)
1

>  <Num_RotatableBonds> (229)
0

$$$$
Arecoline hydrobromide.cdx
csChFnd80/03121816092D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1290    0.9625    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
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (230)
230

>  <Formula> (230)
C8H14BrNO2

>  <MolWeight> (230)
236.10626

>  <Item Name> (230)
Arecoline HBr

>  <Catalog Number> (230)
S2614

>  <Synonyms> (230)
N/A

>  <Target> (230)
AChR

>  <Form> (230)
HBr

>  <URL> (230)
http://www.selleckchem.com/products/arecoline.html

>  <CAS Number> (230)
300-08-3

>  <ALogP> (230)
1.234

>  <HBA_Count> (230)
2

>  <HBD_Count> (230)
0

>  <Num_RotatableBonds> (230)
2

$$$$
Lithocholic acid.cdx
csChFnd80/03121816092D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.2613    3.4686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0464    2.7869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2776    4.8703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5749    3.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    3.4905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0464    1.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5915    5.2991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0793    5.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3830    4.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    2.7869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8645    4.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4131    3.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    4.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4273    6.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1296    7.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3124    5.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6864    6.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5770    5.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1646    7.3712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8317    2.0890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  1 27  1  6  0  0  0
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  2 28  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 31  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 29  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  1  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  6  0  0  0
 14 19  1  0  0  0  0
 14 30  1  1  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  6  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (231)
231

>  <Formula> (231)
C24H40O3

>  <MolWeight> (231)
376.5726

>  <Item Name> (231)
Lithocholic acid

>  <Catalog Number> (231)
S4003

>  <Synonyms> (231)
N/A

>  <Target> (231)
FXR

>  <Form> (231)
Free Base

>  <URL> (231)
http://www.selleckchem.com/products/lithocholic-acid.html

>  <CAS Number> (231)
434-13-9

>  <ALogP> (231)
5.184

>  <HBA_Count> (231)
1

>  <HBD_Count> (231)
1

>  <Num_RotatableBonds> (231)
4

$$$$
Vitamin D3.cdx
csChFnd80/03121816092D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (232)
232

>  <Formula> (232)
C27H44O

>  <MolWeight> (232)
384.63766

>  <Item Name> (232)
Vitamin D3 (Cholecalciferol)

>  <Catalog Number> (232)
S4063

>  <Synonyms> (232)
N/A

>  <Target> (232)
Vitamin

>  <Form> (232)
Free Base

>  <URL> (232)
http://www.selleckchem.com/products/vitamin-d3-cholecalciferol.html

>  <CAS Number> (232)
67-97-0

>  <ALogP> (232)
7.755

>  <HBA_Count> (232)
0

>  <HBD_Count> (232)
1

>  <Num_RotatableBonds> (232)
6

$$$$
Vitamin D2.cdx
csChFnd80/03121816092D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (233)
233

>  <Formula> (233)
C28H44O

>  <MolWeight> (233)
396.64836

>  <Item Name> (233)
Vitamin D2 (Ergocalciferol)

>  <Catalog Number> (233)
S4035

>  <Synonyms> (233)
N/A

>  <Target> (233)
DNA/RNA Synthesis

>  <Form> (233)
Free Base

>  <URL> (233)
http://www.selleckchem.com/products/vitamin-d2-ergocalciferol.html

>  <CAS Number> (233)
50-14-6

>  <ALogP> (233)
7.563

>  <HBA_Count> (233)
0

>  <HBD_Count> (233)
1

>  <Num_RotatableBonds> (233)
5

$$$$
Griseofulvin.cdx
csChFnd80/03121816092D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  8  1  0  0  0  0
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M  END
>  <Mol_ID> (234)
234

>  <Formula> (234)
C17H17ClO6

>  <MolWeight> (234)
352.76628

>  <Item Name> (234)
Griseofulvin

>  <Catalog Number> (234)
S4071

>  <Synonyms> (234)
N/A

>  <Target> (234)
Microtubule Associated

>  <Form> (234)
Free Base

>  <URL> (234)
http://www.selleckchem.com/products/griseofulvin.html

>  <CAS Number> (234)
126-07-8

>  <ALogP> (234)
2.495

>  <HBA_Count> (234)
6

>  <HBD_Count> (234)
0

>  <Num_RotatableBonds> (234)
3

$$$$
Sodium nitrite.cdx
csChFnd80/03121816092D

  4  2  0  0  0  0  0  0  0  0999 V2000
    2.2103    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4227    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
M  END
>  <Mol_ID> (235)
235

>  <Formula> (235)
NNaO2

>  <MolWeight> (235)
68.99527

>  <Item Name> (235)
Sodium Nitrite

>  <Catalog Number> (235)
S4074

>  <Synonyms> (235)
N/A

>  <Target> (235)
Others

>  <Form> (235)
Sodium Salt

>  <URL> (235)
http://www.selleckchem.com/products/sodium-nitrite.html

>  <CAS Number> (235)
7632-00-0

>  <ALogP> (235)
2.104

>  <HBA_Count> (235)
1

>  <HBD_Count> (235)
0

>  <Num_RotatableBonds> (235)
0

$$$$
Butein.cdx
csChFnd80/03121816092D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6599    3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (236)
236

>  <Formula> (236)
C15H12O5

>  <MolWeight> (236)
272.25278

>  <Item Name> (236)
Butein

>  <Catalog Number> (236)
S8036

>  <Synonyms> (236)
N/A

>  <Target> (236)
EGFR

>  <Form> (236)
Free Base

>  <URL> (236)
https://www.selleckchem.com/products/butein.html

>  <CAS Number> (236)
487-52-5

>  <ALogP> (236)
2.734

>  <HBA_Count> (236)
1

>  <HBD_Count> (236)
4

>  <Num_RotatableBonds> (236)
3

$$$$
Deoxyarbutin.cdx
csChFnd80/03121816092D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  9  1  0  0  0  0
M  END
>  <Mol_ID> (237)
237

>  <Formula> (237)
C11H14O3

>  <MolWeight> (237)
194.22706

>  <Item Name> (237)
Deoxyarbutin

>  <Catalog Number> (237)
S4132

>  <Synonyms> (237)
D-arbutin

>  <Target> (237)
Tyrosinase

>  <Form> (237)
Free Base

>  <URL> (237)
https://www.selleckchem.com/products/deoxyarbutin.html

>  <CAS Number> (237)
53936-56-4

>  <ALogP> (237)
2.298

>  <HBA_Count> (237)
2

>  <HBD_Count> (237)
1

>  <Num_RotatableBonds> (237)
2

$$$$
Embelin.cdx
csChFnd80/03121816092D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    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
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
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  7 12  2  0  0  0  0
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M  END
>  <Mol_ID> (238)
238

>  <Formula> (238)
C17H26O4

>  <MolWeight> (238)
294.38594

>  <Item Name> (238)
Embelin

>  <Catalog Number> (238)
S7025

>  <Synonyms> (238)
Embelic Acid

>  <Target> (238)
IAP

>  <Form> (238)
Free Base

>  <URL> (238)
https://www.selleckchem.com/products/embelin.html

>  <CAS Number> (238)
550-24-3

>  <ALogP> (238)
4.62

>  <HBA_Count> (238)
2

>  <HBD_Count> (238)
2

>  <Num_RotatableBonds> (238)
10

$$$$
Azithromycin dihydrate.cdx
csChFnd80/03121816092D

 54 54  0  0  0  0  0  0  0  0999 V2000
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   15.7540   10.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1904   14.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1019    3.6111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 15 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 30 27  1  6  0  0  0
 34 36  1  1  0  0  0
 32 37  1  1  0  0  0
 33 38  1  6  0  0  0
 32 39  1  6  0  0  0
 39 40  1  0  0  0  0
 10 41  1  1  0  0  0
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 43 50  1  6  0  0  0
 49 51  1  0  0  0  0
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M  END
>  <Mol_ID> (239)
239

>  <Formula> (239)
C38H76N2O14

>  <MolWeight> (239)
785.01504

>  <Item Name> (239)
Azithromycin Dihydrate

>  <Catalog Number> (239)
S4147

>  <Synonyms> (239)
N/A

>  <Target> (239)
Antifection

>  <Form> (239)
Free Base

>  <URL> (239)
http://www.selleckchem.com/products/azithromycin-dihydrate.html

>  <CAS Number> (239)
117772-70-0

>  <ALogP> (239)
1.663

>  <HBA_Count> (239)
7

>  <HBD_Count> (239)
3

>  <Num_RotatableBonds> (239)
7

$$$$
Bacitracin.cdx
csChFnd80/03121816092D

 99102  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
    3.6415    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (240)
240

>  <Formula> (240)
C65H101N17O16S

>  <MolWeight> (240)
1408.66674

>  <Item Name> (240)
Bacitracin

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S4146

>  <Synonyms> (240)
N/A

>  <Target> (240)
Antifection

>  <Form> (240)
Free Base

>  <URL> (240)
http://www.selleckchem.com/products/bacitracin.html

>  <CAS Number> (240)
1405-87-4

>  <ALogP> (240)
-6.458

>  <HBA_Count> (240)
16

>  <HBD_Count> (240)
15

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30

$$$$
Coumarin.cdx
csChFnd80/03121816092D

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M  END
>  <Mol_ID> (241)
241

>  <Formula> (241)
C9H6O2

>  <MolWeight> (241)
146.14274

>  <Item Name> (241)
Coumarin

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S4170

>  <Synonyms> (241)
N/A

>  <Target> (241)
PARP

>  <Form> (241)
Free Base

>  <URL> (241)
http://www.selleckchem.com/products/coumarin.html

>  <CAS Number> (241)
91-64-5

>  <ALogP> (241)
1.899

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2

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0

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0

$$$$
isovaleramide.cdx
csChFnd80/03121816092D

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M  END
>  <Mol_ID> (242)
242

>  <Formula> (242)
C5H11NO

>  <MolWeight> (242)
101.14694

>  <Item Name> (242)
Isovaleramide

>  <Catalog Number> (242)
S4116

>  <Synonyms> (242)
N/A

>  <Target> (242)
Dehydrogenase

>  <Form> (242)
Free Base

>  <URL> (242)
http://www.selleckchem.com/products/isovaleramide.html

>  <CAS Number> (242)
541-46-8

>  <ALogP> (242)
0.542

>  <HBA_Count> (242)
1

>  <HBD_Count> (242)
1

>  <Num_RotatableBonds> (242)
2

$$$$
Uracil.cdx
csChFnd80/03121816092D

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M  END
>  <Mol_ID> (243)
243

>  <Formula> (243)
C4H4N2O2

>  <MolWeight> (243)
112.08676

>  <Item Name> (243)
Uracil

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S4177

>  <Synonyms> (243)
N/A

>  <Target> (243)
Others

>  <Form> (243)
Free Base

>  <URL> (243)
http://www.selleckchem.com/products/uracil.html

>  <CAS Number> (243)
66-22-8

>  <ALogP> (243)
-1.012

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2

>  <HBD_Count> (243)
2

>  <Num_RotatableBonds> (243)
0

$$$$
Cepharanthine.cdx
csChFnd80/03121816092D

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M  END
>  <Mol_ID> (244)
244

>  <Formula> (244)
C37H38N2O6

>  <MolWeight> (244)
606.70742

>  <Item Name> (244)
Cepharanthine

>  <Catalog Number> (244)
S4238

>  <Synonyms> (244)
N/A

>  <Target> (244)
TNF-alpha

>  <Form> (244)
Free Base

>  <URL> (244)
http://www.selleckchem.com/products/cepharanthine.html

>  <CAS Number> (244)
481-49-2

>  <ALogP> (244)
7.019

>  <HBA_Count> (244)
6

>  <HBD_Count> (244)
0

>  <Num_RotatableBonds> (244)
2

$$$$
Deoxycorticosterone acetate.cdx
csChFnd80/03121816092D

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   11.3312    5.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (245)
245

>  <Formula> (245)
C23H32O4

>  <MolWeight> (245)
372.49778

>  <Item Name> (245)
Deoxycorticosterone acetate

>  <Catalog Number> (245)
S4243

>  <Synonyms> (245)
N/A

>  <Target> (245)
Adrenergic Receptor

>  <Form> (245)
Free Base

>  <URL> (245)
http://www.selleckchem.com/products/deoxycorticosterone-acetate.html

>  <CAS Number> (245)
56-47-3

>  <ALogP> (245)
3.567

>  <HBA_Count> (245)
4

>  <HBD_Count> (245)
0

>  <Num_RotatableBonds> (245)
4

$$$$
dirithromycin.cdx
csChFnd80/03121816092D

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 27 50  1  0  0  0  0
 50 21  1  0  0  0  0
 50 51  1  6  0  0  0
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M  END
>  <Mol_ID> (246)
246

>  <Formula> (246)
C42H78N2O14

>  <MolWeight> (246)
835.07372

>  <Item Name> (246)
Dirithromycin

>  <Catalog Number> (246)
S4213

>  <Synonyms> (246)
N/A

>  <Target> (246)
Antifection

>  <Form> (246)
Free Base

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

>  <CAS Number> (246)
62013-04-1

>  <ALogP> (246)
1.869

>  <HBA_Count> (246)
10

>  <HBD_Count> (246)
3

>  <Num_RotatableBonds> (246)
12

$$$$
Serotonin hydrochloride.cdx
csChFnd80/03121816092D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7604    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6346    2.3625    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
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  1 10  1  0  0  0  0
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 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (247)
247

>  <Formula> (247)
C10H13ClN2O

>  <MolWeight> (247)
212.67602

>  <Item Name> (247)
Serotonin HCl

>  <Catalog Number> (247)
S4244

>  <Synonyms> (247)
N/A

>  <Target> (247)
5-HT Receptor

>  <Form> (247)
Hydrochloride

>  <URL> (247)
http://www.selleckchem.com/products/serotonin-hcl.html

>  <CAS Number> (247)
153-98-0

>  <ALogP> (247)
1.69

>  <HBA_Count> (247)
0

>  <HBD_Count> (247)
3

>  <Num_RotatableBonds> (247)
2

$$$$
Sodium ascorbate.cdx
csChFnd80/03121816092D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.5442    4.2732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5442    2.8683    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8803    2.4342    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    2.4116    5.0961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1326    4.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (248)
248

>  <Formula> (248)
C6H10NaO6

>  <MolWeight> (248)
201.12977

>  <Item Name> (248)
Sodium ascorbate

>  <Catalog Number> (248)
S4245

>  <Synonyms> (248)
N/A

>  <Target> (248)
Vitamin

>  <Form> (248)
Sodium Salt

>  <URL> (248)
http://www.selleckchem.com/products/sodium-ascorbate.html

>  <CAS Number> (248)
134-03-2

>  <ALogP> (248)
-2.229

>  <HBA_Count> (248)
2

>  <HBD_Count> (248)
4

>  <Num_RotatableBonds> (248)
2

$$$$
sucralose.cdx
csChFnd80/03121816092D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.7900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.3900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8413    1.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3285    1.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    2.8609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.0395    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 12  8  1  0  0  0  0
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  1 14  1  1  0  0  0
  2 15  1  1  0  0  0
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 10 17  1  1  0  0  0
  4  7  1  6  0  0  0
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M  END
>  <Mol_ID> (249)
249

>  <Formula> (249)
C12H19Cl3O8

>  <MolWeight> (249)
397.63346

>  <Item Name> (249)
Sucralose

>  <Catalog Number> (249)
S4214

>  <Synonyms> (249)
N/A

>  <Target> (249)
Others

>  <Form> (249)
Free Base

>  <URL> (249)
http://www.selleckchem.com/products/sucralose.html

>  <CAS Number> (249)
56038-13-2

>  <ALogP> (249)
-0.697

>  <HBA_Count> (249)
3

>  <HBD_Count> (249)
5

>  <Num_RotatableBonds> (249)
5

$$$$
spiramycin.cdx
csChFnd80/03121816092D

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M  END
>  <Mol_ID> (250)
250

>  <Formula> (250)
C43H74N2O14

>  <MolWeight> (250)
843.05266

>  <Item Name> (250)
Spiramycin

>  <Catalog Number> (250)
S4082

>  <Synonyms> (250)
N/A

>  <Target> (250)
Antifection

>  <Form> (250)
Free Base

>  <URL> (250)
http://www.selleckchem.com/products/spiramycin.html

>  <CAS Number> (250)
8025-81-8

>  <ALogP> (250)
2.049

>  <HBA_Count> (250)
10

>  <HBD_Count> (250)
3

>  <Num_RotatableBonds> (250)
11

$$$$
Benzoic acid .cdx
csChFnd80/03121816092D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (251)
251

>  <Formula> (251)
C7H6O2

>  <MolWeight> (251)
122.12134

>  <Item Name> (251)
Benzoic acid

>  <Catalog Number> (251)
S4161

>  <Synonyms> (251)
N/A

>  <Target> (251)
Others

>  <Form> (251)
Free Base

>  <URL> (251)
http://www.selleckchem.com/products/benzoic-acid.html

>  <CAS Number> (251)
65-85-0

>  <ALogP> (251)
1.459

>  <HBA_Count> (251)
1

>  <HBD_Count> (251)
0

>  <Num_RotatableBonds> (251)
1

$$$$
Cysteamine HCl.cdx
csChFnd80/03121816092D

  5  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5143    0.6732    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
>  <Mol_ID> (252)
252

>  <Formula> (252)
C2H8ClNS

>  <MolWeight> (252)
113.60962

>  <Item Name> (252)
Cysteamine HCl

>  <Catalog Number> (252)
S4206

>  <Synonyms> (252)
N/A

>  <Target> (252)
Others

>  <Form> (252)
Hydrochloride

>  <URL> (252)
http://www.selleckchem.com/products/cysteamine-hcl.html

>  <CAS Number> (252)
156-57-0

>  <ALogP> (252)
0.166

>  <HBA_Count> (252)
0

>  <HBD_Count> (252)
1

>  <Num_RotatableBonds> (252)
1

$$$$
Erythritol.cdx
csChFnd80/03121816092D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6928    1.8613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3969    1.3934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7733    0.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283    3.2414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164    2.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0931    1.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (253)
253

>  <Formula> (253)
C4H10O4

>  <MolWeight> (253)
122.1198

>  <Item Name> (253)
Erythritol

>  <Catalog Number> (253)
S4224

>  <Synonyms> (253)
N/A

>  <Target> (253)
Others

>  <Form> (253)
Free Base

>  <URL> (253)
http://www.selleckchem.com/products/erythritol.html

>  <CAS Number> (253)
149-32-6

>  <ALogP> (253)
-1.919

>  <HBA_Count> (253)
0

>  <HBD_Count> (253)
4

>  <Num_RotatableBonds> (253)
3

$$$$
mevastatin.cdx
csChFnd80/03121816092D

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  5  7  1  0  0  0  0
  5  9  1  1  0  0  0
 18  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 10  1  0  0  0  0
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 10 29  1  1  0  0  0
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 23 11  1  0  0  0  0
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 20 12  2  0  0  0  0
 22 12  1  0  0  0  0
 16 13  1  0  0  0  0
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 15 18  1  1  0  0  0
 19 15  1  0  0  0  0
 16 17  2  0  0  0  0
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 19 25  1  1  0  0  0
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 22 27  1  1  0  0  0
 23 24  1  0  0  0  0
 28 26  1  0  0  0  0
M  END
>  <Mol_ID> (254)
254

>  <Formula> (254)
C23H34O5

>  <MolWeight> (254)
390.51306

>  <Item Name> (254)
Mevastatin

>  <Catalog Number> (254)
S4223

>  <Synonyms> (254)
N/A

>  <Target> (254)
HMG-CoA Reductase

>  <Form> (254)
Free Base

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

>  <CAS Number> (254)
73573-88-3

>  <ALogP> (254)
3.966

>  <HBA_Count> (254)
4

>  <HBD_Count> (254)
1

>  <Num_RotatableBonds> (254)
7

$$$$
Pilocarpine HCl.cdx
csChFnd80/03121816092D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.1810    3.5554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1070    2.1574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3437    4.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7427    1.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823    1.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905    3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2488    0.4906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8506    4.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7887    2.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8319    3.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858    5.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1766    2.0398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    6.4521    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
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  5  9  2  0  0  0  0
  5  8  1  0  0  0  0
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 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (255)
255

>  <Formula> (255)
C11H17ClN2O2

>  <MolWeight> (255)
244.71788

>  <Item Name> (255)
Pilocarpine HCl

>  <Catalog Number> (255)
S4231

>  <Synonyms> (255)
N/A

>  <Target> (255)
AChR

>  <Form> (255)
HCl

>  <URL> (255)
http://www.selleckchem.com/products/pilocarpine-hcl.html

>  <CAS Number> (255)
54-71-7

>  <ALogP> (255)
1.347

>  <HBA_Count> (255)
3

>  <HBD_Count> (255)
0

>  <Num_RotatableBonds> (255)
3

$$$$
brefeldin A.cdx
csChFnd80/03121816092D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.5129    3.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606    3.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981    2.4930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.5861    1.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336    1.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0077    2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9344    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    4.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551    1.3981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4292    2.1606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.7815    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5440    2.9724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6630    4.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9421    3.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6482    0.7778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  8  9  1  0  0  0  0
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  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13  8  2  0  0  0  0
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 16 12  1  0  0  0  0
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 15 21  1  6  0  0  0
 11 22  1  6  0  0  0
M  END
>  <Mol_ID> (256)
256

>  <Formula> (256)
C16H24O4

>  <MolWeight> (256)
280.35936

>  <Item Name> (256)
Brefeldin A

>  <Catalog Number> (256)
S7046

>  <Synonyms> (256)
BFA

>  <Target> (256)
ATPase

>  <Form> (256)
Free Base

>  <URL> (256)
http://www.selleckchem.com/products/brefeldin-a.html

>  <CAS Number> (256)
20350-15-6

>  <ALogP> (256)
2.152

>  <HBA_Count> (256)
2

>  <HBD_Count> (256)
2

>  <Num_RotatableBonds> (256)
0

$$$$
Caffeic acid phenethyl ester(CAPE).cdx
csChFnd80/03121816092D

 21 22  0  0  0  0  0  0  0  0999 V2000
    7.2743    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1240    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (257)
257

>  <Formula> (257)
C17H16O4

>  <MolWeight> (257)
284.30654

>  <Item Name> (257)
Caffeic acid phenethyl ester(CAPE)

>  <Catalog Number> (257)
S7414

>  <Synonyms> (257)
CAPE, Phenylethyl Caffeate

>  <Target> (257)
NF-¦ÊB

>  <Form> (257)
Free Base

>  <URL> (257)
http://www.selleckchem.com/products/caffeic-acid-phenethyl-ester.html

>  <CAS Number> (257)
104594-70-9

>  <ALogP> (257)
3.573

>  <HBA_Count> (257)
2

>  <HBD_Count> (257)
2

>  <Num_RotatableBonds> (257)
6

$$$$
Ascomycin (FK 520, FR 900520, Immunomycin).cdx
csChFnd80/03121816092D

 58 61  0  0  0  0  0  0  0  0999 V2000
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 52 53  1  0  0  0  0
 53 55  1  1  0  0  0
 54 56  1  0  0  0  0
M  END
>  <Mol_ID> (258)
258

>  <Formula> (258)
C43H69NO12

>  <MolWeight> (258)
792.00746

>  <Item Name> (258)
Ascomycin (FK520)

>  <Catalog Number> (258)
S7411

>  <Synonyms> (258)
FR 900520, Immunomycin

>  <Target> (258)
Antifection

>  <Form> (258)
Free Base

>  <URL> (258)
http://www.selleckchem.com/products/ascomycin-fk520.html

>  <CAS Number> (258)
104987-12-4

>  <ALogP> (258)
4.766

>  <HBA_Count> (258)
9

>  <HBD_Count> (258)
2

>  <Num_RotatableBonds> (258)
6

$$$$
Digoxin .cdx
csChFnd80/03121816092D

 61 68  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    0.7000    0.0000 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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 13  8  1  0  0  0  0
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 42 61  1  6  0  0  0
M  END
>  <Mol_ID> (259)
259

>  <Formula> (259)
C41H64O14

>  <MolWeight> (259)
780.93846

>  <Item Name> (259)
Digoxin

>  <Catalog Number> (259)
S4290

>  <Synonyms> (259)
N/A

>  <Target> (259)
Sodium Channel

>  <Form> (259)
Free Base

>  <URL> (259)
http://www.selleckchem.com/products/digoxin.html

>  <CAS Number> (259)
20830-75-5

>  <ALogP> (259)
1.999

>  <HBA_Count> (259)
8

>  <HBD_Count> (259)
5

>  <Num_RotatableBonds> (259)
7

$$$$
Dicoumarol.cdx
csChFnd80/03121816092D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8496    2.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    4.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    4.7758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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 10  5  1  0  0  0  0
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 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (260)
260

>  <Formula> (260)
C19H12O6

>  <MolWeight> (260)
336.29498

>  <Item Name> (260)
Dicoumarol

>  <Catalog Number> (260)
S4299

>  <Synonyms> (260)
Dicumarol

>  <Target> (260)
Others

>  <Form> (260)
Free Base

>  <URL> (260)
http://www.selleckchem.com/products/dicoumarol.html

>  <CAS Number> (260)
66-76-2

>  <ALogP> (260)
2.789

>  <HBA_Count> (260)
4

>  <HBD_Count> (260)
2

>  <Num_RotatableBonds> (260)
2

$$$$
PROGRAF (tacrolimus).cdx
csChFnd80/03121816092D

 58 61  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (261)
261

>  <Formula> (261)
C44H69NO12

>  <MolWeight> (261)
804.01816

>  <Item Name> (261)
Tacrolimus (FK506)

>  <Catalog Number> (261)
S5003

>  <Synonyms> (261)
FR900506

>  <Target> (261)
mTOR

>  <Form> (261)
Free Base

>  <URL> (261)
http://www.selleckchem.com/products/FK-506-(Tacrolimus).html

>  <CAS Number> (261)
104987-11-3

>  <ALogP> (261)
4.832

>  <HBA_Count> (261)
9

>  <HBD_Count> (261)
2

>  <Num_RotatableBonds> (261)
7

$$$$
Mupirocin .cdx
csChFnd80/03121816092D

 37 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (262)
262

>  <Formula> (262)
C26H44O9

>  <MolWeight> (262)
500.62216

>  <Item Name> (262)
Mupirocin

>  <Catalog Number> (262)
S4297

>  <Synonyms> (262)
N/A

>  <Target> (262)
DNA/RNA Synthesis

>  <Form> (262)
Free Base

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

>  <CAS Number> (262)
12650-69-0

>  <ALogP> (262)
2.739

>  <HBA_Count> (262)
5

>  <HBD_Count> (262)
3

>  <Num_RotatableBonds> (262)
17

$$$$
ACILAC (lactulose).cdx
csChFnd80/03121816092D

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    2.5647    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (263)
263

>  <Formula> (263)
C12H22O11

>  <MolWeight> (263)
342.29648

>  <Item Name> (263)
Lactulose

>  <Catalog Number> (263)
S1511

>  <Synonyms> (263)
N/A

>  <Target> (263)
Others

>  <Form> (263)
Free Base

>  <URL> (263)
http://www.selleckchem.com/products/Lactulose(Enulose).html

>  <CAS Number> (263)
4618-18-2

>  <ALogP> (263)
-4.621

>  <HBA_Count> (263)
3

>  <HBD_Count> (263)
8

>  <Num_RotatableBonds> (263)
8

$$$$
S7668-Picropodophyllin (PPP).cdx
csChFnd80/03121816092D

 32 36  0  0  0  0  0  0  0  0999 V2000
    2.1544    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 30  2  0  0  0  0
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 11 32  1  6  0  0  0
M  END
>  <Mol_ID> (264)
264

>  <Formula> (264)
C22H22O8

>  <MolWeight> (264)
414.40528

>  <Item Name> (264)
Picropodophyllin (PPP)

>  <Catalog Number> (264)
S7668

>  <Synonyms> (264)
AXL1717

>  <Target> (264)
IGF-1R

>  <Form> (264)
Free Base

>  <URL> (264)
http://www.selleckchem.com/products/picropodophyllin-ppp.html

>  <CAS Number> (264)
477-47-4

>  <ALogP> (264)
2.111

>  <HBA_Count> (264)
7

>  <HBD_Count> (264)
1

>  <Num_RotatableBonds> (264)
4

$$$$
Docetaxel Trihydrate.cdx
csChFnd80/03121816092D

 61 63  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (265)
265

>  <Formula> (265)
C43H59NO17

>  <MolWeight> (265)
861.92506

>  <Item Name> (265)
Docetaxel Trihydrate

>  <Catalog Number> (265)
S7787

>  <Synonyms> (265)
RP56976 (NSC 628503) Trihydrate

>  <Target> (265)
Microtubule Associated

>  <Form> (265)
Trihydrate

>  <URL> (265)
http://www.selleckchem.com/products/docetaxel-trihydrate.html

>  <CAS Number> (265)
148408-66-6

>  <ALogP> (265)
1.964

>  <HBA_Count> (265)
10

>  <HBD_Count> (265)
4

>  <Num_RotatableBonds> (265)
13

$$$$
Combretastatin A4.cdx
csChFnd80/03121816092D

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M  END
>  <Mol_ID> (266)
266

>  <Formula> (266)
C18H20O5

>  <MolWeight> (266)
316.3484

>  <Item Name> (266)
Combretastatin A4

>  <Catalog Number> (266)
S7783

>  <Synonyms> (266)
N/A

>  <Target> (266)
Microtubule Associated

>  <Form> (266)
Free Base

>  <URL> (266)
http://www.selleckchem.com/products/combretastatin-a4.html

>  <CAS Number> (266)
117048-59-6

>  <ALogP> (266)
3.508

>  <HBA_Count> (266)
4

>  <HBD_Count> (266)
1

>  <Num_RotatableBonds> (266)
6

$$$$
Anisomycin.cdx
csChFnd80/03121816092D

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M  END
>  <Mol_ID> (267)
267

>  <Formula> (267)
C14H19NO4

>  <MolWeight> (267)
265.30496

>  <Item Name> (267)
Anisomycin

>  <Catalog Number> (267)
S7409

>  <Synonyms> (267)
Flagecidin

>  <Target> (267)
JNK

>  <Form> (267)
Free Base

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

>  <CAS Number> (267)
22862-76-6

>  <ALogP> (267)
0.877

>  <HBA_Count> (267)
3

>  <HBD_Count> (267)
2

>  <Num_RotatableBonds> (267)
5

$$$$
NADIDE.cdx
csChFnd80/03121816092D

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M  END
>  <Mol_ID> (268)
268

>  <Formula> (268)
C21H27N7O14P2

>  <MolWeight> (268)
663.425102

>  <Item Name> (268)
NAD+

>  <Catalog Number> (268)
S2518

>  <Synonyms> (268)
N/A

>  <Target> (268)
Others

>  <Form> (268)
Free Base

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

>  <CAS Number> (268)
53-84-9

>  <ALogP> (268)
-4.524

>  <HBA_Count> (268)
9

>  <HBD_Count> (268)
6

>  <Num_RotatableBonds> (268)
11

$$$$
Streptomycin sulfate.cdx
csChFnd80/03121816092D

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M  END
>  <Mol_ID> (269)
269

>  <Formula> (269)
C42H84N14O36S3

>  <MolWeight> (269)
1457.38356

>  <Item Name> (269)
Streptomycin sulfate

>  <Catalog Number> (269)
S2572

>  <Synonyms> (269)
N/A

>  <Target> (269)
Antifection

>  <Form> (269)
1.5 Sulfate

>  <URL> (269)
http://www.selleckchem.com/products/streptomycin-sulfate.html

>  <CAS Number> (269)
3810-74-0

>  <ALogP> (269)
-14.403

>  <HBA_Count> (269)
10

>  <HBD_Count> (269)
22

>  <Num_RotatableBonds> (269)
22

$$$$
Thiamine hydrochloride.cdx
csChFnd80/03121816092D

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M  END
>  <Mol_ID> (270)
270

>  <Formula> (270)
C12H18Cl2N4OS

>  <MolWeight> (270)
337.26852

>  <Item Name> (270)
Thiamine HCl (Vitamin B1)

>  <Catalog Number> (270)
S3211

>  <Synonyms> (270)
N/A

>  <Target> (270)
Vitamin

>  <Form> (270)
Hydrochloride

>  <URL> (270)
http://www.selleckchem.com/products/thiamine-hcl-vitamin-b1.html

>  <CAS Number> (270)
67-03-8

>  <ALogP> (270)
-1.244

>  <HBA_Count> (270)
2

>  <HBD_Count> (270)
2

>  <Num_RotatableBonds> (270)
4

$$$$
Hygromycin B.cdx
csChFnd80/03121816092D

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    3.6331    8.5856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    9.2856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    6.4881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.0929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6180    4.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5961    3.0122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7973    2.2933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0206    2.9741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0426    4.3740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3451    2.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1857    3.6402    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3451    4.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770    2.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    3.0502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7754    0.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2049    5.7596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7206    1.7617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8758    2.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2758    2.4221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9856    3.6402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2758    4.8583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8758    4.8583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1733    6.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9709    6.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3808    3.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9709    1.2125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3660    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0612    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2709    0.0056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954    5.8333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5758    1.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  6  0  0  0
  2  8  1  6  0  0  0
  5  9  1  1  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
 14 21  1  1  0  0  0
 21 22  1  0  0  0  0
 15 23  1  1  0  0  0
 17 24  1  6  0  0  0
 16 25  1  6  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 19  1  0  0  0  0
 30 31  1  6  0  0  0
 29 32  1  1  0  0  0
 28 33  1  1  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  6  0  0  0
  4 38  1  1  0  0  0
 27 39  1  6  0  0  0
  7 40  1  0  0  0  0
M  END
>  <Mol_ID> (271)
271

>  <Formula> (271)
C20H37N3O13

>  <MolWeight> (271)
527.52008

>  <Item Name> (271)
Hygromycin B

>  <Catalog Number> (271)
S2908

>  <Synonyms> (271)
N/A

>  <Target> (271)
Antifection

>  <Form> (271)
Free Base

>  <URL> (271)
http://www.selleckchem.com/products/hygromycin-b.html

>  <CAS Number> (271)
31282-04-9

>  <ALogP> (271)
-5.97

>  <HBA_Count> (271)
5

>  <HBD_Count> (271)
11

>  <Num_RotatableBonds> (271)
6

$$$$
G-418 sulphate.cdx
csChFnd80/03121816092D

 44 44  0  0  0  0  0  0  0  0999 V2000
    8.3875    9.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6885    8.5845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7949    9.7952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3044    8.5845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3833    7.3811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4983    8.5768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3097   10.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3981   12.1977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035    7.3705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6044    9.7969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8223    8.9726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1735    7.2086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2066    7.3705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2141    9.7969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8348    8.0165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1480   10.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1816    6.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1025    6.1521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2015    4.9425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9402    6.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7066    5.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5219    9.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961    7.3580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4047    9.7871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3997    4.9348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    9.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020   10.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0015    1.6095    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.9566    0.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0822    0.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1167    2.4695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4  9  1  1  0  0  0
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 10 14  1  0  0  0  0
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 14 20  1  0  0  0  0
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 16 22  1  6  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
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 23 29  1  0  0  0  0
 23 30  1  1  0  0  0
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 24 29  1  0  0  0  0
 29 32  1  6  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
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 40 41  1  0  0  0  0
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M  END
>  <Mol_ID> (272)
272

>  <Formula> (272)
C20H44N4O18S2

>  <MolWeight> (272)
692.70936

>  <Item Name> (272)
Geneticin (G418 Sulfate)

>  <Catalog Number> (272)
S3028

>  <Synonyms> (272)
N/A

>  <Target> (272)
Antifection

>  <Form> (272)
Disulfate

>  <URL> (272)
http://www.selleckchem.com/products/geneticin-g418-sulfate.html

>  <CAS Number> (272)
108321-42-2

>  <ALogP> (272)
-6.833

>  <HBA_Count> (272)
4

>  <HBD_Count> (272)
9

>  <Num_RotatableBonds> (272)
6

$$$$
DEPEN (penicillamine).cdx
csChFnd80/03121816092D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    3.3167    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  6  0  0  0
M  END
>  <Mol_ID> (273)
273

>  <Formula> (273)
C5H11NO2S

>  <MolWeight> (273)
149.21134

>  <Item Name> (273)
Penicillamine (Cuprimine)

>  <Catalog Number> (273)
S1853

>  <Synonyms> (273)
Depen, Distamine, D-Mercaptovaline, D-Penamine, Kuprenil

>  <Target> (273)
Others

>  <Form> (273)
Free Base

>  <URL> (273)
http://www.selleckchem.com/products/Penicillamine(Cuprimine).html

>  <CAS Number> (273)
52-67-5

>  <ALogP> (273)
-2.496

>  <HBA_Count> (273)
1

>  <HBD_Count> (273)
1

>  <Num_RotatableBonds> (273)
2

$$$$
Tobramycin.cdx
csChFnd80/03121816092D

 34 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3326    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1202    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    5.5951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580    1.5827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4728    1.8052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1202    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3284    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  1  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
  6 21  1  1  0  0  0
  2 22  1  1  0  0  0
 15 23  1  1  0  0  0
 19 24  1  1  0  0  0
 17 25  1  1  0  0  0
  3 26  1  6  0  0  0
  5 27  1  6  0  0  0
  7 28  1  6  0  0  0
 11 29  1  6  0  0  0
 13 30  1  6  0  0  0
 20 31  1  6  0  0  0
 18 32  1  6  0  0  0
 25 33  1  0  0  0  0
 26 34  1  0  0  0  0
M  END
>  <Mol_ID> (274)
274

>  <Formula> (274)
C18H37N5O9

>  <MolWeight> (274)
467.51448

>  <Item Name> (274)
Tobramycin

>  <Catalog Number> (274)
S2514

>  <Synonyms> (274)
N/A

>  <Target> (274)
Antifection

>  <Form> (274)
Free Base

>  <URL> (274)
http://www.selleckchem.com/products/Tobramycin(free-base).html

>  <CAS Number> (274)
32986-56-4

>  <ALogP> (274)
-6.86

>  <HBA_Count> (274)
4

>  <HBD_Count> (274)
10

>  <Num_RotatableBonds> (274)
6

$$$$
D-glutamine.cdx
csChFnd80/03121816092D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  2  9  2  0  0  0  0
  5 10  1  6  0  0  0
M  END
>  <Mol_ID> (275)
275

>  <Formula> (275)
C5H10N2O3

>  <MolWeight> (275)
146.1445

>  <Item Name> (275)
D-glutamine

>  <Catalog Number> (275)
S1893

>  <Synonyms> (275)
N/A

>  <Target> (275)
GluR

>  <Form> (275)
Free Base

>  <URL> (275)
http://www.selleckchem.com/products/D-glutamine.html

>  <CAS Number> (275)
5959-95-5

>  <ALogP> (275)
-4.087

>  <HBA_Count> (275)
2

>  <HBD_Count> (275)
2

>  <Num_RotatableBonds> (275)
4

$$$$
Galanthamine hydrobromide.cdx
csChFnd80/03121816092D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.1927    4.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    5.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    5.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    4.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621    4.4562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7085    5.8486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4295    6.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6947    3.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9737    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9874    6.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3946    6.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    3.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    1.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5450    1.3779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7634    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6984    2.2839    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  1  1  0  0  0
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 13  8  1  0  0  0  0
  3 14  1  0  0  0  0
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  6 17  1  0  0  0  0
  7 18  1  6  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (276)
276

>  <Formula> (276)
C17H22BrNO3

>  <MolWeight> (276)
368.26548

>  <Item Name> (276)
Galanthamine hydrobromide

>  <Catalog Number> (276)
S1339

>  <Synonyms> (276)
Reminyl

>  <Target> (276)
AChR
mAChRs

>  <Form> (276)
Hydrobromide

>  <URL> (276)
http://www.selleckchem.com/products/Galanthamine-hydrobromide.html

>  <CAS Number> (276)
1953-04-4

>  <ALogP> (276)
1.933

>  <HBA_Count> (276)
2

>  <HBD_Count> (276)
1

>  <Num_RotatableBonds> (276)
1

$$$$
SEROMYCIN (cycloserine).cdx
csChFnd80/03121816092D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.1326    3.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    1.3315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5921    1.7626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
  6  7  1  6  0  0  0
M  END
>  <Mol_ID> (277)
277

>  <Formula> (277)
C3H6N2O2

>  <MolWeight> (277)
102.09194

>  <Item Name> (277)
D-Cycloserine

>  <Catalog Number> (277)
S1998

>  <Synonyms> (277)
Seromycin

>  <Target> (277)
Antifection

>  <Form> (277)
Free Base

>  <URL> (277)
http://www.selleckchem.com/products/D-Cycloserine.html

>  <CAS Number> (277)
68-41-7

>  <ALogP> (277)
-1.788

>  <HBA_Count> (277)
2

>  <HBD_Count> (277)
2

>  <Num_RotatableBonds> (277)
0

$$$$
Taurine.cdx
csChFnd80/03121816092D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  2  0  0  0  0
M  END
>  <Mol_ID> (278)
278

>  <Formula> (278)
C2H7NO3S

>  <MolWeight> (278)
125.14688

>  <Item Name> (278)
Taurine

>  <Catalog Number> (278)
S2008

>  <Synonyms> (278)
2-Aminoethanesulfonic acid

>  <Target> (278)
Others

>  <Form> (278)
Free Base

>  <URL> (278)
http://www.selleckchem.com/products/Taurine.html

>  <CAS Number> (278)
107-35-7

>  <ALogP> (278)
-1.243

>  <HBA_Count> (278)
0

>  <HBD_Count> (278)
1

>  <Num_RotatableBonds> (278)
2

$$$$
Creatinine.cdx
csChFnd80/03121816092D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4641    0.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (279)
279

>  <Formula> (279)
C4H7N3O

>  <MolWeight> (279)
113.11788

>  <Item Name> (279)
Creatinine

>  <Catalog Number> (279)
S3102

>  <Synonyms> (279)
N/A

>  <Target> (279)
Others

>  <Form> (279)
Free Base

>  <URL> (279)
http://www.selleckchem.com/products/creatinine.html

>  <CAS Number> (279)
60-27-5

>  <ALogP> (279)
-0.9

>  <HBA_Count> (279)
1

>  <HBD_Count> (279)
1

>  <Num_RotatableBonds> (279)
0

$$$$
Daphnetin.cdx
csChFnd80/03121816092D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 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
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  2  0  0  0  0
M  END
>  <Mol_ID> (280)
280

>  <Formula> (280)
C9H6O4

>  <MolWeight> (280)
178.14154

>  <Item Name> (280)
Daphnetin

>  <Catalog Number> (280)
S2554

>  <Synonyms> (280)
N/A

>  <Target> (280)
DNA/RNA Synthesis

>  <Form> (280)
Free Base

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

>  <CAS Number> (280)
486-35-1

>  <ALogP> (280)
1.415

>  <HBA_Count> (280)
2

>  <HBD_Count> (280)
2

>  <Num_RotatableBonds> (280)
0

$$$$
Calcium levofolinate.cdx
csChFnd80/03121816092D

 35 36  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    4.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.9732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.1683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1683    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   15.7743    4.2707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    4.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    6.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    7.0805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    6.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    4.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    4.9732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    6.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    7.0805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    2.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9868    2.1707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    2.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6367    7.0780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  6  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 12  1  0  0  0  0
 23 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 24  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 33  2  0  0  0  0
 29 34  1  0  0  0  0
M  END
>  <Mol_ID> (281)
281

>  <Formula> (281)
C20H21CaN7O7

>  <MolWeight> (281)
511.50144

>  <Item Name> (281)
Calcium levofolinate (Calcium Folinate

>  <Catalog Number> (281)
S2588

>  <Synonyms> (281)
N/A

>  <Form> (281)
Calcium salt

>  <URL> (281)
http://www.selleckchem.com/products/calcium-levofolinate-calcium-folinate.html

>  <CAS Number> (281)
80433-71-2

>  <ALogP> (281)
-4.561

>  <HBA_Count> (281)
4

>  <HBD_Count> (281)
5

>  <Num_RotatableBonds> (281)
9

$$$$
ATP disodium salt.cdx
csChFnd80/03121816092D

 33 33  0  0  0  0  0  0  0  0999 V2000
    7.1324    6.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    5.7654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4324    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8324    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2650    5.7654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5919    6.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6729    6.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6123    3.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6524    3.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8043    5.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0125    6.1941    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   13.2208    5.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4290    6.1941    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   11.3125    7.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7125    7.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4290    7.5941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8290    6.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6414    8.2941    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   16.8539    8.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9414    9.5065    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.3414    7.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7913    4.8418    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2403    7.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403    7.5280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    6.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    5.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    5.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    4.2348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    3.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939    3.9813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1269    4.8162    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.7270    4.8162    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  6  0  0  0
  2  7  1  6  0  0  0
  3  8  1  1  0  0  0
  4  9  1  1  0  0  0
  6 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
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 13 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26  7  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 26  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (282)
282

>  <Formula> (282)
C10H14N5Na2O13P3

>  <MolWeight> (282)
551.144683

>  <Item Name> (282)
ATP (Adenosine-Triphosphate)

>  <Catalog Number> (282)
S1985

>  <Synonyms> (282)
N/A

>  <Target> (282)
Others

>  <Form> (282)
Disodium Salt

>  <URL> (282)
http://www.selleckchem.com/products/atp-Adenosine-Triphosphate.html

>  <CAS Number> (282)
987-65-5

>  <ALogP> (282)
-5.474

>  <HBA_Count> (282)
7

>  <HBD_Count> (282)
3

>  <Num_RotatableBonds> (282)
8

$$$$
Sodium gluconate.cdx
csChFnd80/03121816092D

 14 12  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3624    1.3617    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <Mol_ID> (283)
283

>  <Formula> (283)
C6H11NaO7

>  <MolWeight> (283)
218.13711

>  <Item Name> (283)
Sodium Gluconate

>  <Catalog Number> (283)
S4174

>  <Synonyms> (283)
N/A

>  <Target> (283)
Others

>  <Form> (283)
Sodium salt

>  <URL> (283)
http://www.selleckchem.com/products/sodium-gluconate.html

>  <CAS Number> (283)
527-07-1

>  <ALogP> (283)
-4.287

>  <HBA_Count> (283)
0

>  <HBD_Count> (283)
5

>  <Num_RotatableBonds> (283)
5

$$$$
Capreomycin Sulfate.cdx
csChFnd80/03121816092D

 51 51  0  0  0  0  0  0  0  0999 V2000
    7.4622    9.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    8.2322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    8.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    9.6322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746   10.3322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2497    7.5322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2497    6.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    5.4322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    6.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    7.5322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4622    4.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3119    5.4322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4995    7.5322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4618    8.8845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6646   11.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0894    2.3422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.0693    0.3623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4417    2.7046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7793    2.0757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0415    1.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8333    0.5419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.5419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.2322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    8.2298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4322    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    4.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9402    6.0884    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  9  1  0  0  0  0
  1 17  2  0  0  0  0
  3 18  2  0  0  0  0
 15 19  2  0  0  0  0
 12 20  2  0  0  0  0
 11 21  2  0  0  0  0
 21 22  1  0  0  0  0
  7 23  2  0  0  0  0
  6 24  1  1  0  0  0
  5 25  1  1  0  0  0
 10 26  1  1  0  0  0
 10 27  1  6  0  0  0
  5 28  1  6  0  0  0
  6 29  1  6  0  0  0
 14 30  1  6  0  0  0
 14 31  1  1  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 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 30  1  0  0  0  0
 35 37  1  0  0  0  0
 22 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 29 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 45 46  1  0  0  0  0
 46 43  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 49 50  1  0  0  0  0
 50 48  1  0  0  0  0
A   51
xH2SO4
M  END
>  <Mol_ID> (284)
284

>  <Formula> (284)
C25H44N14O7R

>  <MolWeight> (284)
652.70646

>  <Item Name> (284)
Capreomycin Sulfate

>  <Catalog Number> (284)
S4234

>  <Synonyms> (284)
N/A

>  <Target> (284)
Antifection

>  <Form> (284)
Sulfate

>  <URL> (284)
http://www.selleckchem.com/products/capreomycin-sulfate.html

>  <CAS Number> (284)
1405-37-4

>  <ALogP> (284)
-7.669

>  <HBA_Count> (284)
8

>  <HBD_Count> (284)
13

>  <Num_RotatableBonds> (284)
9

$$$$
Paromomycin Sulfate.cdx
csChFnd80/03121816092D

 50 52  0  0  0  0  0  0  0  0999 V2000
    1.4298   11.5580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4313   10.1531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6487    9.4520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8643   10.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8653   11.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6454   12.2617    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6454   13.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2188    9.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2173   12.2580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0563    9.6674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5758   10.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1922   11.2315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3893   11.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6865    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2134    2.7646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
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 11 13  1  0  0  0  0
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 18 20  1  1  0  0  0
 16 21  1  1  0  0  0
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 15 23  1  6  0  0  0
 22 24  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 24  1  0  0  0  0
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 25 30  1  1  0  0  0
 26 31  1  1  0  0  0
 27 32  1  6  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 38 40  1  1  0  0  0
 40 41  1  0  0  0  0
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 35 43  1  1  0  0  0
 36 44  1  6  0  0  0
 34 45  1  6  0  0  0
 46 47  2  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
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M  END
>  <Mol_ID> (285)
285

>  <Formula> (285)
C23H47N5O18S

>  <MolWeight> (285)
713.70698

>  <Item Name> (285)
Paromomycin Sulfate

>  <Catalog Number> (285)
S4183

>  <Synonyms> (285)
N/A

>  <Target> (285)
Antifection

>  <Form> (285)
Sulfate

>  <URL> (285)
http://www.selleckchem.com/products/paromomycin-sulfate.html

>  <CAS Number> (285)
1263-89-4

>  <ALogP> (285)
-9.277

>  <HBA_Count> (285)
6

>  <HBD_Count> (285)
13

>  <Num_RotatableBonds> (285)
9

$$$$
Apramycin Sulfate.cdx
csChFnd80/03121816092D

 44 46  0  0  0  0  0  0  0  0999 V2000
    8.5918    6.7857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.3767   10.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0160    8.1638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4169    5.8793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1596    5.6493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9643    8.8418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1102    9.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845    5.8793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9397   10.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5681    9.0469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4891    7.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4643    4.6630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2389    7.8015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3173   10.2620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1040    7.1001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0440    4.6630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.8941    6.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6778   10.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7062   11.4840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3661    5.8968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4506    8.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486    3.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3909    6.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5495    5.1474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7649    1.3637    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1213    1.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4060    2.7203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4119    0.9931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  1  2  1  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
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  5 10  1  1  0  0  0
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 11 15  1  6  0  0  0
 16 12  1  6  0  0  0
 14 17  1  0  0  0  0
 18 15  1  6  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  6  0  0  0
 21 26  1  0  0  0  0
 21 27  1  1  0  0  0
 22 28  1  0  0  0  0
 22 29  1  1  0  0  0
 23 30  1  0  0  0  0
 23 31  1  1  0  0  0
 24 32  1  1  0  0  0
 24 30  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  6  0  0  0
 28 33  1  0  0  0  0
 30 35  1  6  0  0  0
 31 36  1  0  0  0  0
 33 37  1  1  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> (286)
286

>  <Formula> (286)
C21H43N5O15S

>  <MolWeight> (286)
637.65562

>  <Item Name> (286)
Apramycin Sulfate

>  <Catalog Number> (286)
S4254

>  <Synonyms> (286)
N/A

>  <Target> (286)
Antifection

>  <Form> (286)
Sulfate

>  <URL> (286)
http://www.selleckchem.com/products/apramycin-sulfate.html

>  <CAS Number> (286)
65710-07-8

>  <ALogP> (286)
-7.63

>  <HBA_Count> (286)
5

>  <HBD_Count> (286)
11

>  <Num_RotatableBonds> (286)
6

$$$$
Puromycin dihydrochloride.cdx
csChFnd80/03121816092D

 36 37  0  0  0  0  0  0  0  0999 V2000
    9.7222   32.6282    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   32.6282    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   31.6633    8.4643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.6633    7.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4513    6.3618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2368    7.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2368    8.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4513    9.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9062    6.6314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0824    7.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9062    8.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.4513   10.5642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8366    3.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.1914    3.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.9062    3.8463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.0759    4.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1070    3.8463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.1914    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.4118    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.1993    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6242    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9869    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7745    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5620    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7745    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3496    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1372    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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 10 11  2  0  0  0  0
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 13 19  1  0  0  0  0
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 12 20  1  0  0  0  0
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 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 26 27  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
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 33 27  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 25 36  1  6  0  0  0
M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (287)
287

>  <Formula> (287)
C22H31Cl2N7O5

>  <MolWeight> (287)
544.43144

>  <Item Name> (287)
Puromycin 2HCl

>  <Catalog Number> (287)
S7417

>  <Synonyms> (287)
N/A

>  <Target> (287)
Antifection

>  <Form> (287)
Dihydrochloride

>  <URL> (287)
http://www.selleckchem.com/products/Puromycin-2HCl.html

>  <CAS Number> (287)
58-58-2

>  <ALogP> (287)
0.586

>  <HBA_Count> (287)
6

>  <HBD_Count> (287)
4

>  <Num_RotatableBonds> (287)
8

$$$$
S4117.cdx
csChFnd80/03121816092D

 18 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.5788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361    2.7398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    3.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361    5.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5619    3.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619    5.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    5.0888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6504    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.6504    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2504    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0504    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6504    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9096    5.0610    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.9096    3.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5096    5.0610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3096    5.0610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9096    6.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (288)
288

>  <Formula> (288)
C5H15N3O8P2

>  <MolWeight> (288)
307.135422

>  <Item Name> (288)
Histamine Phosphate

>  <Catalog Number> (288)
S4117

>  <Synonyms> (288)
N/A

>  <Target> (288)
Histamine Receptor

>  <Form> (288)
Diphosphate

>  <URL> (288)
http://www.selleckchem.com/products/histamine-phosphate.html

>  <CAS Number> (288)
51-74-1

>  <ALogP> (288)
-1.651

>  <HBA_Count> (288)
1

>  <HBD_Count> (288)
2

>  <Num_RotatableBonds> (288)
2

$$$$
Mitomycin C.cdx
csChFnd80/03121816092D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (289)
289

>  <Formula> (289)
C15H18N4O5

>  <MolWeight> (289)
334.32722

>  <Item Name> (289)
Mitomycin C

>  <Catalog Number> (289)
S8146

>  <Synonyms> (289)
N/A
N/A
N/A

>  <Target> (289)
DNA/RNA Synthesis

>  <Form> (289)
Free Base

>  <URL> (289)
http://www.selleckchem.com/products/mitomycin-c.html

>  <CAS Number> (289)
50-07-7

>  <ALogP> (289)
-1.547

>  <HBA_Count> (289)
5

>  <HBD_Count> (289)
3

>  <Num_RotatableBonds> (289)
4

$$$$
D-Luciferin.cdx
csChFnd80/03121816092D

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M  END
>  <Mol_ID> (290)
290

>  <Formula> (290)
C11H8N2O3S2

>  <MolWeight> (290)
280.32282

>  <Item Name> (290)
D-Luciferin

>  <Catalog Number> (290)
S7763

>  <Synonyms> (290)
N/A

>  <Target> (290)
Others

>  <Form> (290)
Free Base

>  <URL> (290)
http://www.selleckchem.com/products/d-luciferin.html

>  <CAS Number> (290)
2591-17-5

>  <ALogP> (290)
2.188

>  <HBA_Count> (290)
3

>  <HBD_Count> (290)
1

>  <Num_RotatableBonds> (290)
2

$$$$
17-Hydroxyprogesterone.cdx
csChFnd80/03121816092D

 27 30  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
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (291)
291

>  <Formula> (291)
C21H30O3

>  <MolWeight> (291)
330.4611

>  <Item Name> (291)
17-Hydroxyprogesterone

>  <Catalog Number> (291)
S4507

>  <Synonyms> (291)
N/A

>  <Target> (291)
Estrogen/progestogen Receptor

>  <Form> (291)
Free Base

>  <URL> (291)
http://www.selleckchem.com/products/17-hydroxyprogesterone.html

>  <CAS Number> (291)
68-96-2

>  <ALogP> (291)
3.124

>  <HBA_Count> (291)
2

>  <HBD_Count> (291)
0

>  <Num_RotatableBonds> (291)
1

$$$$
i-Inositol.cdx
csChFnd80/03121816092D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  2  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
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  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
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  2 11  1  6  0  0  0
  4 12  1  6  0  0  0
M  END
>  <Mol_ID> (292)
292

>  <Formula> (292)
C6H12O6

>  <MolWeight> (292)
180.15588

>  <Item Name> (292)
i-Inositol

>  <Catalog Number> (292)
S4530

>  <Synonyms> (292)
myo-inositol

>  <Target> (292)
Others

>  <Form> (292)
Free Base

>  <URL> (292)
http://www.selleckchem.com/products/i-inositol.html

>  <CAS Number> (292)
87-89-8

>  <ALogP> (292)
-3.065

>  <HBA_Count> (292)
0

>  <HBD_Count> (292)
6

>  <Num_RotatableBonds> (292)
0

$$$$
Citric acid trilithium salt tetrahydrate.cdx
csChFnd80/03121816092D

 20 15  0  0  0  0  0  0  0  0999 V2000
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    2.4249    3.5000    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
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    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  6  1  0  0  0  0
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 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (293)
293

>  <Formula> (293)
C6H13Li3O11

>  <MolWeight> (293)
281.98382

>  <Item Name> (293)
Citric acid trilithium salt tetrahydra

>  <Catalog Number> (293)
S4519

>  <Synonyms> (293)
Trilithium citrate tetrahydrate, Lithium citrate tribasic tetrahydrate

>  <Target> (293)
Others

>  <Form> (293)
Free Base

>  <URL> (293)
http://www.selleckchem.com/products/citric-acid-trilithium-salt-tetrahydrate.h

>  <CAS Number> (293)
6080-58-6

>  <ALogP> (293)
-1.875

>  <HBA_Count> (293)
6

>  <HBD_Count> (293)
0

>  <Num_RotatableBonds> (293)
8

$$$$
Danthron.cdx
csChFnd80/03121816092D

 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
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    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
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 11 15  2  0  0  0  0
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 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (294)
294

>  <Formula> (294)
C14H8O4

>  <MolWeight> (294)
240.21092

>  <Item Name> (294)
Danthron

>  <Catalog Number> (294)
S4561

>  <Synonyms> (294)
chrysazin, Antrapurol

>  <Target> (294)
Others

>  <Form> (294)
Free Base

>  <URL> (294)
http://www.selleckchem.com/products/danthron.html

>  <CAS Number> (294)
117-10-2

>  <ALogP> (294)
2.324

>  <HBA_Count> (294)
2

>  <HBD_Count> (294)
2

>  <Num_RotatableBonds> (294)
0

$$$$
Salicylic acid.cdx
csChFnd80/03121816092D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (295)
295

>  <Formula> (295)
C7H6O3

>  <MolWeight> (295)
138.12074

>  <Item Name> (295)
Salicylic acid

>  <Catalog Number> (295)
S4539

>  <Synonyms> (295)
2-Hydroxybenzoic acid

>  <Target> (295)
COX

>  <Form> (295)
Free Base

>  <URL> (295)
http://www.selleckchem.com/products/salicylic-acid.html

>  <CAS Number> (295)
69-72-7

>  <ALogP> (295)
1.217

>  <HBA_Count> (295)
1

>  <HBD_Count> (295)
1

>  <Num_RotatableBonds> (295)
1

$$$$
S4566 DL-Panthenol.cdx
csChFnd80/03121816092D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.3124    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (296)
296

>  <Formula> (296)
C9H19NO4

>  <MolWeight> (296)
205.25146

>  <Item Name> (296)
DL-Panthenol

>  <Catalog Number> (296)
S4566

>  <Synonyms> (296)
DL-Pantothenol, DL-Pantothenyl alcohol

>  <Target> (296)
Others

>  <Form> (296)
Free Base

>  <URL> (296)
http://www.selleckchem.com/products/dl-panthenol.html

>  <CAS Number> (296)
16485-10-2

>  <ALogP> (296)
-1.266

>  <HBA_Count> (296)
1

>  <HBD_Count> (296)
4

>  <Num_RotatableBonds> (296)
6

$$$$
S4516 (+)-Camphor.cdx
csChFnd80/03121816092D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6574    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8686    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (297)
297

>  <Formula> (297)
C10H16O

>  <MolWeight> (297)
152.23344

>  <Item Name> (297)
(+)-Camphor

>  <Catalog Number> (297)
S4516

>  <Synonyms> (297)
N/A

>  <Target> (297)
TRPV

>  <Form> (297)
Free Base

>  <URL> (297)
http://www.selleckchem.com/products/camphor.html

>  <CAS Number> (297)
464-49-3

>  <ALogP> (297)
2.075

>  <HBA_Count> (297)
1

>  <HBD_Count> (297)
0

>  <Num_RotatableBonds> (297)
0

$$$$
Sisomicin sulfate.cdx
csChFnd80/03121816092D

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M  END
>  <Mol_ID> (298)
298

>  <Formula> (298)
C38H84N10O34S5

>  <MolWeight> (298)
1385.44516

>  <Item Name> (298)
Sisomicin sulfate

>  <Catalog Number> (298)
S4540

>  <Synonyms> (298)
N/A

>  <Target> (298)
Antifectio

>  <Form> (298)
Free Base

>  <URL> (298)
http://www.selleckchem.com/products/sisomicin-sulfate.html

>  <CAS Number> (298)
53179-09-2

>  <ALogP> (298)
-12.405

>  <HBA_Count> (298)
8

>  <HBD_Count> (298)
14

>  <Num_RotatableBonds> (298)
12

$$$$
Tubercidin.cdx
csChFnd80/03121816092D

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 18 19  1  0  0  0  0
M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (299)
299

>  <Formula> (299)
C11H14N4O4

>  <MolWeight> (299)
266.25326

>  <Item Name> (299)
Tubercidin

>  <Catalog Number> (299)
S8095

>  <Synonyms> (299)
7-deaza-adenosine

>  <Target> (299)
DNA/RNA Synthesis

>  <Form> (299)
Free Base

>  <URL> (299)
http://www.selleckchem.com/products/tubercidin.html

>  <CAS Number> (299)
69-33-0

>  <ALogP> (299)
-1.103

>  <HBA_Count> (299)
3

>  <HBD_Count> (299)
4

>  <Num_RotatableBonds> (299)
2

$$$$
S4605 Folic acid.cdx
csChFnd80/03121816092D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  5  9  2  0  0  0  0
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  7  9  1  0  0  0  0
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  8 10  2  0  0  0  0
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 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (300)
300

>  <Formula> (300)
C19H19N7O6

>  <MolWeight> (300)
441.39746

>  <Item Name> (300)
Folic acid

>  <Catalog Number> (300)
S4605

>  <Synonyms> (300)
Folacin, Vitamin B9, Vitamin M, Pteroylglutamic acid, Folate

>  <Target> (300)
Vitamin

>  <Form> (300)
Free Base

>  <URL> (300)
http://www.selleckchem.com/products/folic-acid.html

>  <CAS Number> (300)
59-30-3

>  <ALogP> (300)
-0.232

>  <HBA_Count> (300)
7

>  <HBD_Count> (300)
4

>  <Num_RotatableBonds> (300)
9

$$$$
S4653 L-Ornithine.cdx
csChFnd80/03121816092D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (301)
301

>  <Formula> (301)
C5H12N2O2

>  <MolWeight> (301)
132.16098

>  <Item Name> (301)
L-Ornithine

>  <Catalog Number> (301)
S4653

>  <Synonyms> (301)
(S)-2,5-Diaminopentanoic acid

>  <Target> (301)
Others

>  <Form> (301)
Free Base

>  <URL> (301)
http://www.selleckchem.com/products/l-ornithine.html

>  <CAS Number> (301)
70-26-8

>  <ALogP> (301)
-3.697

>  <HBA_Count> (301)
1

>  <HBD_Count> (301)
2

>  <Num_RotatableBonds> (301)
4

$$$$
S4606 Glutathione.cdx
csChFnd80/03121816092D

 20 19  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
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  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
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 14 20  2  0  0  0  0
M  END
>  <Mol_ID> (302)
302

>  <Formula> (302)
C10H17N3O6S

>  <MolWeight> (302)
307.32348

>  <Item Name> (302)
Glutathione

>  <Catalog Number> (302)
S4606

>  <Synonyms> (302)
Isethion, Glutathion, Tathion

>  <Target> (302)
Others

>  <Form> (302)
Free Base

>  <URL> (302)
http://www.selleckchem.com/products/glutathione.html

>  <CAS Number> (302)
70-18-8

>  <ALogP> (302)
-4.772

>  <HBA_Count> (302)
4

>  <HBD_Count> (302)
3

>  <Num_RotatableBonds> (302)
9

$$$$
S4562 Dehydrocholic acid.cdx
csChFnd80/03121816092D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.0984    2.8159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3107    3.5131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8915    3.5131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.3107    4.9077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6407    3.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    2.8159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9077    4.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1145    5.6049    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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 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
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 22 25  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <Mol_ID> (303)
303

>  <Formula> (303)
C24H34O5

>  <MolWeight> (303)
402.52376

>  <Item Name> (303)
Dehydrocholic acid

>  <Catalog Number> (303)
S4562

>  <Synonyms> (303)
Decholin, Dehystolin, Felacrinos, Sanocholen

>  <Target> (303)
Others

>  <Form> (303)
Free Base

>  <URL> (303)
http://www.selleckchem.com/products/dehydrocholic-acid.html

>  <CAS Number> (303)
81-23-2

>  <ALogP> (303)
2.784

>  <HBA_Count> (303)
4

>  <HBD_Count> (303)
0

>  <Num_RotatableBonds> (303)
4

$$$$
S4550 Azelaic acid.cdx
csChFnd80/03121816092D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (304)
304

>  <Formula> (304)
C9H16O4

>  <MolWeight> (304)
188.22094

>  <Item Name> (304)
Azelaic acid

>  <Catalog Number> (304)
S4550

>  <Synonyms> (304)
Nonanedioic acid, Finacea, Azelex, Anchoic acid

>  <Target> (304)
Antifection

>  <Form> (304)
Free Base

>  <URL> (304)
http://www.selleckchem.com/products/azelaic-acid.html

>  <CAS Number> (304)
123-99-9

>  <ALogP> (304)
1.921

>  <HBA_Count> (304)
2

>  <HBD_Count> (304)
0

>  <Num_RotatableBonds> (304)
8

$$$$
S4658 Hydroquinidine.cdx
csChFnd80/03121816092D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8488    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    4.1954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2626    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    4.8960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8501    4.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.7939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5574    5.8354    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.7893    6.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3761    7.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9421    5.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0137    7.0401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7221    8.5625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3870    6.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1732    9.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7090    7.5476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834   10.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0398    3.7233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  6  0  0  0
 21 23  1  1  0  0  0
 23 25  1  0  0  0  0
 10 26  1  6  0  0  0
M  END
>  <Mol_ID> (305)
305

>  <Formula> (305)
C20H26N2O2

>  <MolWeight> (305)
326.43264

>  <Item Name> (305)
Hydroquinidine

>  <Catalog Number> (305)
S4658

>  <Synonyms> (305)
Dihydroquinidine, Hydroconchinine, Hydroconquinine, Dihydroquinine

>  <Target> (305)
Others

>  <Form> (305)
Free Base

>  <URL> (305)
http://www.selleckchem.com/products/hydroquinidine.html

>  <CAS Number> (305)
1435-55-8

>  <ALogP> (305)
3.124

>  <HBA_Count> (305)
2

>  <HBD_Count> (305)
1

>  <Num_RotatableBonds> (305)
4

$$$$
S4695 D panthenol.cdx
csChFnd80/03121816092D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.3124    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (306)
306

>  <Formula> (306)
C9H19NO4

>  <MolWeight> (306)
205.25146

>  <Item Name> (306)
D panthenol

>  <Catalog Number> (306)
S4695

>  <Synonyms> (306)
Dexpanthenol, D-Panthenol, Pantothenol, Ilopan, D-Pantothenyl alcohol

>  <Target> (306)
Vitamin

>  <Form> (306)
Free Base

>  <URL> (306)
http://www.selleckchem.com/products/d-panthenol.html

>  <CAS Number> (306)
81-13-0

>  <ALogP> (306)
-1.266

>  <HBA_Count> (306)
1

>  <HBD_Count> (306)
4

>  <Num_RotatableBonds> (306)
6

$$$$
S4663 Fusidate Sodium.cdx
csChFnd80/03121816092D

 41 43  0  0  0  0  0  0  0  0999 V2000
    6.1524    3.5219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3766    4.2312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9344    4.2187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1524    2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3766    5.6312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6948    3.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3952    2.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977    3.5031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9344    5.6124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9344    1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6948    6.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1524    6.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4857    4.9468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6977    2.0907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4988    4.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851    4.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977    6.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1594    7.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5278    4.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988    1.4063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2681    3.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2552    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5278    7.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8776    4.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2681    2.1093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4988    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6948    9.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9609    8.9520    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.4571    6.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9134    3.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1853    5.8070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7720   10.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1989   12.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5487   12.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2822   13.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9782    2.7998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5082    7.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103    0.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1749    8.9429    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 38  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 39  1  6  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 18  1  6  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 19  2  0  0  0  0
 12 14  1  0  0  0  0
 14 20  1  1  0  0  0
 15 21  1  0  0  0  0
 15 40  1  6  0  0  0
 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  6  0  0  0
 22 26  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  2  0  0  0  0
 25 31  1  0  0  0  0
 25 32  2  0  0  0  0
 26 33  1  6  0  0  0
 28 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (307)
307

>  <Formula> (307)
C31H47NaO6

>  <MolWeight> (307)
538.69105

>  <Item Name> (307)
Fusidate Sodium

>  <Catalog Number> (307)
S4663

>  <Synonyms> (307)
Fucidin, Sodium fusidate, SQ-16360

>  <Target> (307)
Antifection

>  <Form> (307)
sodium salt

>  <URL> (307)
http://www.selleckchem.com/products/fusidate-sodium.html

>  <CAS Number> (307)
751-94-0

>  <ALogP> (307)
3.623

>  <HBA_Count> (307)
2

>  <HBD_Count> (307)
2

>  <Num_RotatableBonds> (307)
6

$$$$
S4690 Vitamin E.cdx
csChFnd80/03121816092D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.6403    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    2.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2161    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6854    1.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    2.1347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1058    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3525    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5292    1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    2.2144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9535    1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2022    2.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    1.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    2.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8024    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    3.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0592    3.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 11  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  7 31  1  1  0  0  0
M  END
>  <Mol_ID> (308)
308

>  <Formula> (308)
C29H50O2

>  <MolWeight> (308)
430.7061

>  <Item Name> (308)
Vitamin E

>  <Catalog Number> (308)
S4686

>  <Synonyms> (308)
Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (308)
COX,VEGFR

>  <Form> (308)
Free Base

>  <URL> (308)
http://www.selleckchem.com/products/vitamin-e.html

>  <CAS Number> (308)
59-02-9

>  <ALogP> (308)
10.44

>  <HBA_Count> (308)
1

>  <HBD_Count> (308)
1

>  <Num_RotatableBonds> (308)
12

$$$$
S4689 Deoxycholic acid.cdx
csChFnd80/03121816092D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2125    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6060    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    5.3327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0387    6.6642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4216    6.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2943    5.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6788    5.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1020    7.7047    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
    6.0623    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8498    3.5000    0.0000 C   0  0  2  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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  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  6  7  1  0  0  0  0
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  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
 13 17  1  6  0  0  0
 12 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  1  0  0  0
 16 25  2  0  0  0  0
 16 26  1  0  0  0  0
 20 27  1  6  0  0  0
  1 28  1  6  0  0  0
  5 29  1  1  0  0  0
 22 30  1  6  0  0  0
  8 31  1  1  0  0  0
  9 32  1  6  0  0  0
 12 33  1  6  0  0  0
M  END
>  <Mol_ID> (309)
309

>  <Formula> (309)
C24H40O4

>  <MolWeight> (309)
392.572

>  <Item Name> (309)
Deoxycholic acid

>  <Catalog Number> (309)
S4689

>  <Synonyms> (309)
Deoxycholate, Desoxycholic acid, Cholerebic, Cholorebic

>  <Target> (309)
Others

>  <Form> (309)
Free Base

>  <URL> (309)
http://www.selleckchem.com/products/deoxycholic-acid.html

>  <CAS Number> (309)
83-44-3

>  <ALogP> (309)
4.082

>  <HBA_Count> (309)
1

>  <HBD_Count> (309)
2

>  <Num_RotatableBonds> (309)
4

$$$$
Kanamycin sulfate.cdx
csChFnd80/03121816092D

 40 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.3451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    5.9451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    5.2451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    5.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.3451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    8.0451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    8.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    5.9427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    5.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.9427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    7.3427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    8.0427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6911    5.2427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    5.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    7.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6911    8.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.2427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.3284    7.3427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    8.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3284    3.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  1  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
  6 22  1  1  0  0  0
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 16 24  1  1  0  0  0
 20 25  1  1  0  0  0
 18 26  1  1  0  0  0
  1 27  1  6  0  0  0
  5 28  1  6  0  0  0
  3 29  1  6  0  0  0
  9 30  1  6  0  0  0
 19 31  1  6  0  0  0
 21 32  1  6  0  0  0
 26 33  1  0  0  0  0
 29 34  1  0  0  0  0
 13 35  1  6  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
M  END
>  <Mol_ID> (310)
310

>  <Formula> (310)
C18H38N4O15S

>  <MolWeight> (310)
582.57712

>  <Item Name> (310)
Kanamycin sulfate

>  <Catalog Number> (310)
S2315

>  <Synonyms> (310)
Kanamycin monosulfate

>  <Target> (310)
Antifection

>  <Form> (310)
sulfate

>  <URL> (310)
http://www.selleckchem.com/products/Kanamycin-sulfate(Kantrex).html

>  <CAS Number> (310)
25389-94-0

>  <ALogP> (310)
-7.751

>  <HBA_Count> (310)
4

>  <HBD_Count> (310)
11

>  <Num_RotatableBonds> (310)
6

$$$$
7,8-Dihydroxyflavone.cdx
csChFnd80/03121816092D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  1 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (311)
311

>  <Formula> (311)
C15H10O4

>  <MolWeight> (311)
254.2375

>  <Item Name> (311)
7,8-Dihydroxyflavone

>  <Catalog Number> (311)
S8319

>  <Synonyms> (311)
7,8-DHF

>  <Target> (311)
Trk receptor

>  <Form> (311)
Free Base

>  <URL> (311)
http://www.selleckchem.com/products/7-8-dihydroxyflavone.html

>  <CAS Number> (311)
38183-03-8

>  <ALogP> (311)
2.652

>  <HBA_Count> (311)
2

>  <HBD_Count> (311)
2

>  <Num_RotatableBonds> (311)
1

$$$$
ACCURBRON (theophylline).cdx
csChFnd80/03121816092D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   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
  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
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  6  1  1  0  0  0  0
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  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  6 10  2  0  0  0  0
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  2 12  2  0  0  0  0
  3 13  1  0  0  0  0
M  END
>  <Mol_ID> (312)
312

>  <Formula> (312)
C7H8N4O2

>  <MolWeight> (312)
180.16402

>  <Item Name> (312)
Theophylline

>  <Catalog Number> (312)
S1621

>  <Target> (312)
TGF-beta/Smad

>  <Form> (312)
Free Base

>  <URL> (312)
http://selleckchem.com/products/Theophylline(Theo-Dur).html

>  <CAS Number> (312)
58-55-9

>  <ALogP> (312)
-0.306

>  <HBA_Count> (312)
3

>  <HBD_Count> (312)
1

>  <Num_RotatableBonds> (312)
0

$$$$
S4686 Escin.cdx
csChFnd80/03121816092D

 79 86  0  0  0  0  0  0  0  0999 V2000
    3.4078    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4078    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.6203    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2576    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (313)
313

>  <Formula> (313)
C55H86O24

>  <MolWeight> (313)
1131.25694

>  <Item Name> (313)
Escin

>  <Catalog Number> (313)
S4690

>  <Target> (313)
Immunology & Inflammation related

>  <Form> (313)
Free Base

>  <URL> (313)
http://www.selleckchem.com/products/escin.html

>  <CAS Number> (313)
6805-41-0

>  <ALogP> (313)
-0.723

>  <HBA_Count> (313)
11

>  <HBD_Count> (313)
12

>  <Num_RotatableBonds> (313)
16

$$$$
Ellagic acid.cdx
csChFnd80/03121816092D

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M  END
>  <Mol_ID> (314)
314

>  <Formula> (314)
C14H6O8

>  <MolWeight> (314)
302.19264

>  <Item Name> (314)
Ellagic acid

>  <Catalog Number> (314)
S1327

>  <Synonyms> (314)
N/A

>  <Target> (314)
Topoisomerases

>  <Form> (314)
Free Base

>  <URL> (314)
http://www.selleckchem.com/products/Ellagic-acid.html

>  <CAS Number> (314)
476-66-4

>  <ALogP> (314)
1.584

>  <Num_RotatableBonds> (314)
0

$$$$
Vinpocetine.cdx
csChFnd80/03121816092D

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M  END
>  <Mol_ID> (315)
315

>  <Formula> (315)
C22H26N2O2

>  <MolWeight> (315)
350.45404

>  <Item Name> (315)
Vinpocetine (Cavinton)

>  <Catalog Number> (315)
S2110

>  <Synonyms> (315)
N/A

>  <Target> (315)
Sodium Channel

>  <Form> (315)
Free Base

>  <URL> (315)
http://www.selleckchem.com/products/vinpocetine-cavinton.html

>  <CAS Number> (315)
42971-09-5

>  <ALogP> (315)
4.294

>  <Num_RotatableBonds> (315)
4

$$$$
Chlortetracycline HCl.cdx
csChFnd80/03121816092D

 35 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (316)
316

>  <Formula> (316)
C22H24Cl2N2O8

>  <MolWeight> (316)
515.34056

>  <Item Name> (316)
Chlortetracycline HCl

>  <Catalog Number> (316)
S4156

>  <Synonyms> (316)
N/A

>  <Target> (316)
Antifection

>  <Form> (316)
Hydrochloride

>  <URL> (316)
http://www.selleckchem.com/products/chlortetracycline-hcl.html

>  <CAS Number> (316)
64-72-2

>  <ALogP> (316)
0.152

>  <Num_RotatableBonds> (316)
2

$$$$
Colistin sulfate.cdx
csChFnd80/03121816092D

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M  END
>  <Mol_ID> (317)
317

>  <Formula> (317)
C104H206N32O46S5

>  <MolWeight> (317)
2801.26024

>  <Item Name> (317)
Colistin Sulfate

>  <Catalog Number> (317)
S4029

>  <Synonyms> (317)
N/A

>  <Target> (317)
Antifection

>  <Form> (317)
Sulfate

>  <URL> (317)
http://www.selleckchem.com/products/colistin-sulfate.html

>  <CAS Number> (317)
1264-72-8

>  <ALogP> (317)
-17.127

>  <Num_RotatableBonds> (317)
56

$$$$
Vinblastine sulfate.cdx
csChFnd80/03121816102D

 67 74  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (318)
318

>  <Formula> (318)
C46H60N4O13S

>  <MolWeight> (318)
909.0526

>  <Item Name> (318)
Vinblastine sulfate

>  <Catalog Number> (318)
S4505

>  <Synonyms> (318)
NSC49842

>  <Target> (318)
Microtubule Associated

>  <Form> (318)
Free Base

>  <URL> (318)
http://www.selleckchem.com/products/vinblastine-sulfate.html

>  <CAS Number> (318)
143-67-9

>  <ALogP> (318)
4.28

>  <HBA_Count> (318)
7

>  <HBD_Count> (318)
1

>  <Num_RotatableBonds> (318)
10

$$$$
Vitamin A acetate.cdx
csChFnd80/03121816102D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.4549    2.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338    1.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    3.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656    1.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (319)
319

>  <Formula> (319)
C22H32O2

>  <MolWeight> (319)
328.48828

>  <Item Name> (319)
Vitamin A Acetate

>  <Catalog Number> (319)
S4083

>  <Synonyms> (319)
N/A

>  <Target> (319)
Others

>  <Form> (319)
Free Base

>  <URL> (319)
http://www.selleckchem.com/products/vitamin-a-acetate.html

>  <CAS Number> (319)
127-47-9

>  <ALogP> (319)
5.695

>  <HBA_Count> (319)
2

>  <HBD_Count> (319)
0

>  <Num_RotatableBonds> (319)
7

$$$$
Fumagillin.cdx
csChFnd80/03121816102D

 34 36  0  0  0  0  0  0  0  0999 V2000
   14.5156    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2156    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6156    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3156    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  CFW  13 B_NG_STER 2
M  END
>  <Mol_ID> (320)
320

>  <Formula> (320)
C26H34O7

>  <MolWeight> (320)
458.54396

>  <Item Name> (320)
Fumagillin

>  <Catalog Number> (320)
S7784

>  <Synonyms> (320)
N/A

>  <Target> (320)
Others

>  <Form> (320)
Free Base

>  <URL> (320)
http://www.selleckchem.com/products/fumagillin.html

>  <CAS Number> (320)
23110-15-8

>  <ALogP> (320)
3.421

>  <HBA_Count> (320)
6

>  <HBD_Count> (320)
0

>  <Num_RotatableBonds> (320)
11

$$$$
Chaetocin.cdx
csChFnd80/03121816102D

 48 57  0  0  0  0  0  0  0  0999 V2000
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    7.1501    6.3047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.2085    1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 48  2  0  0  0  0
M  END
>  <Mol_ID> (321)
321

>  <Formula> (321)
C30H28N6O6S4

>  <MolWeight> (321)
696.83992

>  <Item Name> (321)
Chaetocin

>  <Catalog Number> (321)
S8068

>  <Synonyms> (321)
N/A

>  <Target> (321)
Histone Methyltransferase

>  <Form> (321)
Free Base

>  <URL> (321)
http://www.selleckchem.com/products/chaetocin.html

>  <CAS Number> (321)
28097-03-2

>  <ALogP> (321)
1.621

>  <HBA_Count> (321)
4

>  <HBD_Count> (321)
4

>  <Num_RotatableBonds> (321)
3

$$$$
S4704 D-(+)-Cellobiose.cdx
csChFnd80/03121816102D

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M  CFW   2 BOND_GSTEREO 5
M  CFW  13 BOND_GSTEREO 5
M  END
>  <Mol_ID> (322)
322

>  <Formula> (322)
C12H22O11

>  <MolWeight> (322)
342.29648

>  <Item Name> (322)
D-(+)-Cellobiose

>  <Catalog Number> (322)
S4704

>  <Synonyms> (322)
Cellobiose|Cellose|Beta-Cellobiose|D-Cellobiose

>  <Target> (322)
Others

>  <Form> (322)
Free Base

>  <URL> (322)
http://www.selleckchem.com/products/d-cellobiose.html

>  <CAS Number> (322)
528-50-7

>  <ALogP> (322)
-4.261

>  <HBA_Count> (322)
3

>  <HBD_Count> (322)
7

>  <Num_RotatableBonds> (322)
4

$$$$
S4711 Esculetin.cdx
csChFnd80/03121816102D

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M  END
>  <Mol_ID> (323)
323

>  <Formula> (323)
C9H6O4

>  <MolWeight> (323)
178.14154

>  <Item Name> (323)
Esculetin

>  <Catalog Number> (323)
S4711

>  <Synonyms> (323)
Cichorigenin|Aesculetin

>  <Target> (323)
Others

>  <Form> (323)
Free Base

>  <URL> (323)
http://www.selleckchem.com/products/esculetin.html

>  <CAS Number> (323)
305-01-1

>  <ALogP> (323)
1.415

>  <HBA_Count> (323)
2

>  <HBD_Count> (323)
2

>  <Num_RotatableBonds> (323)
0

$$$$
S4719 Kynurenic acid.cdx
csChFnd80/03121816102D

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    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (324)
324

>  <Formula> (324)
C10H7NO3

>  <MolWeight> (324)
189.16748

>  <Item Name> (324)
Kynurenic acid

>  <Catalog Number> (324)
S4719

>  <Synonyms> (324)
Quinurenic acid|Kynurenate

>  <Target> (324)
Others

>  <Form> (324)
Free Base

>  <URL> (324)
http://www.selleckchem.com/products/kynurenic-acid.html

>  <CAS Number> (324)
492-27-3

>  <ALogP> (324)
1.832

>  <HBA_Count> (324)
2

>  <HBD_Count> (324)
1

>  <Num_RotatableBonds> (324)
1

$$$$
S4728 3,3'-Diindolylmethane.cdx
csChFnd80/03121816102D

 19 22  0  0  0  0  0  0  0  0999 V2000
    2.7780    2.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919    1.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4516    3.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (325)
325

>  <Formula> (325)
C17H14N2

>  <MolWeight> (325)
246.30646

>  <Item Name> (325)
3,3'-Diindolylmethane

>  <Catalog Number> (325)
S4728

>  <Synonyms> (325)
DIM

>  <Target> (325)
Others

>  <Form> (325)
Free Base

>  <URL> (325)
http://www.selleckchem.com/products/3-3-diindolylmethane.html

>  <CAS Number> (325)
1968-05-4

>  <ALogP> (325)
4.391

>  <HBA_Count> (325)
0

>  <HBD_Count> (325)
2

>  <Num_RotatableBonds> (325)
2

$$$$
S4717 Isatin.cdx
csChFnd80/03121816102D

 11 12  0  0  0  0  0  0  0  0999 V2000
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    5.9808    1.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1850    3.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2109    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (326)
326

>  <Formula> (326)
C8H5NO2

>  <MolWeight> (326)
147.1308

>  <Item Name> (326)
Isatin

>  <Catalog Number> (326)
S4717

>  <Synonyms> (326)
2,3-Indolinedione

>  <Target> (326)
MAO

>  <Form> (326)
Free Base

>  <URL> (326)
http://www.selleckchem.com/products/isatin.html

>  <CAS Number> (326)
91-56-5

>  <ALogP> (326)
0.67

>  <HBA_Count> (326)
2

>  <HBD_Count> (326)
1

>  <Num_RotatableBonds> (326)
0

$$$$
S4708 Palmitoylethanolamide.cdx
csChFnd80/03121816102D

 21 20  0  0  0  0  0  0  0  0999 V2000
   15.7343    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9264    0.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2955    0.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1552    0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0851    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3654    0.0367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9296    0.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5757    0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7102    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (327)
327

>  <Formula> (327)
C18H37NO2

>  <MolWeight> (327)
299.49188

>  <Item Name> (327)
Palmitoylethanolamide

>  <Catalog Number> (327)
S4708

>  <Synonyms> (327)
Palmidrol|N-palmitoylethanolamine

>  <Target> (327)
PPAR

>  <Form> (327)
Free Base

>  <URL> (327)
http://www.selleckchem.com/products/palmitoylethanolamide.html

>  <CAS Number> (327)
544-31-0

>  <ALogP> (327)
5.431

>  <HBA_Count> (327)
1

>  <HBD_Count> (327)
2

>  <Num_RotatableBonds> (327)
16

$$$$
S4721 L-Glutamic acid monosodium salt.cdx
csChFnd80/03121816102D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
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  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (328)
328

>  <Formula> (328)
C5H8NNaO4

>  <MolWeight> (328)
169.11109

>  <Item Name> (328)
L-Glutamic acid monosodium salt

>  <Catalog Number> (328)
S4721

>  <Synonyms> (328)
Monosodium glutamate|MSG

>  <Target> (328)
Others

>  <Form> (328)
sodium salt

>  <URL> (328)
http://www.selleckchem.com/products/l-glutamic-acid-monosodium-salt.html

>  <CAS Number> (328)
142-47-2

>  <ALogP> (328)
-3.368

>  <HBA_Count> (328)
3

>  <HBD_Count> (328)
1

>  <Num_RotatableBonds> (328)
5

$$$$
S4718 Acetylcholine iodide.cdx
csChFnd80/03121816102D

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  1  2  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (329)
329

>  <Formula> (329)
C7H16INO2

>  <MolWeight> (329)
273.11191

>  <Item Name> (329)
Acetylcholine iodide

>  <Catalog Number> (329)
S4718

>  <Synonyms> (329)
Acetylcolina

>  <Target> (329)
Others

>  <Form> (329)
iodide salt

>  <URL> (329)
http://www.selleckchem.com/products/acetylcholine-iodide.html

>  <CAS Number> (329)
2260-50-6

>  <ALogP> (329)
-4.308

>  <HBA_Count> (329)
2

>  <HBD_Count> (329)
0

>  <Num_RotatableBonds> (329)
4

$$$$
S4714 (-)-Menthol.cdx
csChFnd80/03121816102D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6235    2.1002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6192    3.4946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4011    1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316    4.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    2.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
M  END
>  <Mol_ID> (330)
330

>  <Formula> (330)
C10H20O

>  <MolWeight> (330)
156.2652

>  <Item Name> (330)
(-)-Menthol

>  <Catalog Number> (330)
S4714

>  <Synonyms> (330)
L-Menthol|Levomenthol|Menthomenthol|Menthacamphor

>  <Target> (330)
Others

>  <Form> (330)
Free Base

>  <URL> (330)
http://www.selleckchem.com/products/-menthol.html

>  <CAS Number> (330)
2216-51-5

>  <ALogP> (330)
2.779

>  <HBA_Count> (330)
0

>  <HBD_Count> (330)
1

>  <Num_RotatableBonds> (330)
1

$$$$
Shikonin.cdx
csChFnd80/03121816102D

 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
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    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> (331)
331

>  <Formula> (331)
C16H16O5

>  <MolWeight> (331)
288.29524

>  <Item Name> (331)
Shikonin

>  <Catalog Number> (331)
S8279

>  <Synonyms> (331)
N/A

>  <Target> (331)
Others

>  <Form> (331)
Free Base

>  <URL> (331)
http://www.selleckchem.com/products/shikonin.html

>  <CAS Number> (331)
517-89-5

>  <ALogP> (331)
2.444

>  <HBA_Count> (331)
2

>  <HBD_Count> (331)
3

>  <Num_RotatableBonds> (331)
3

$$$$
S4726 Lauric Acid.cdx
csChFnd80/03121816102D

 14 13  0  0  0  0  0  0  0  0999 V2000
    9.6995    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
   10.9119    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
   12.1244    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
   13.3368    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
   14.5492    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (332)
332

>  <Formula> (332)
C12H24O2

>  <MolWeight> (332)
200.31776

>  <Item Name> (332)
Lauric Acid

>  <Catalog Number> (332)
S4726

>  <Synonyms> (332)
N/A

>  <Target> (332)
Others

>  <Form> (332)
Free Base

>  <URL> (332)
http://www.selleckchem.com/products/lauric-acid.html

>  <CAS Number> (332)
143-07-7

>  <ALogP> (332)
4.568

>  <HBA_Count> (332)
1

>  <HBD_Count> (332)
0

>  <Num_RotatableBonds> (332)
10

$$$$
Deguelin.cdx
csChFnd80/03121816102D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 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
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
  6 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  1  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  7 25  2  0  0  0  0
 17 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
  9 30  1  1  0  0  0
  8 31  1  1  0  0  0
M  END
>  <Mol_ID> (333)
333

>  <Formula> (333)
C23H22O6

>  <MolWeight> (333)
394.41718

>  <Item Name> (333)
Deguelin

>  <Catalog Number> (333)
S8132

>  <Synonyms> (333)
(-)-Deguelin, (-)-cis-Deguelin

>  <Target> (333)
Akt

>  <Form> (333)
Free Base

>  <URL> (333)
http://www.selleckchem.com/products/deguelin.html

>  <CAS Number> (333)
522-17-8

>  <ALogP> (333)
3.567

>  <HBA_Count> (333)
6

>  <HBD_Count> (333)
0

>  <Num_RotatableBonds> (333)
2

$$$$
S4700 4-Aminobutyric acid.cdx
csChFnd80/03121816102D

  7  6  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (334)
334

>  <Formula> (334)
C4H9NO2

>  <MolWeight> (334)
103.11976

>  <Item Name> (334)
4-Aminobutyric acid

>  <Catalog Number> (334)
S4700

>  <Synonyms> (334)
4-Aminobutanoic acid, GABA, Gamma-aminobutyric acid, Piperidic acid

>  <Target> (334)
GABA Receptor

>  <Form> (334)
Free Base

>  <URL> (334)
http://www.selleckchem.com/products/4-aminobutyric-acid.html

>  <CAS Number> (334)
56-12-2

>  <ALogP> (334)
-3.076

>  <HBA_Count> (334)
1

>  <HBD_Count> (334)
1

>  <Num_RotatableBonds> (334)
3

$$$$
S4703 Choline bitartrate.cdx
csChFnd80/03121816102D

 17 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.0278    0.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8153    1.5102    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.2402    1.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6029    2.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5153    2.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1153    0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4526    0.8102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (335)
335

>  <Formula> (335)
C9H19NO7

>  <MolWeight> (335)
253.24966

>  <Item Name> (335)
Choline bitartrate

>  <Catalog Number> (335)
S4703

>  <Synonyms> (335)
2-hydroxyethyl(trimethyl)azanium;2,3,4-trihydroxy-4-oxobutanoate

>  <Target> (335)
Others

>  <Form> (335)
tartrate

>  <URL> (335)
http://www.selleckchem.com/products/choline-bitartrate.html

>  <CAS Number> (335)
87-67-2

>  <ALogP> (335)
-4.712

>  <HBA_Count> (335)
1

>  <HBD_Count> (335)
3

>  <Num_RotatableBonds> (335)
5

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/03121816102D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (336)
336

>  <Formula> (336)
C15H14O6

>  <MolWeight> (336)
290.26806

>  <Item Name> (336)
(+)-Catechin

>  <Catalog Number> (336)
S4722

>  <Synonyms> (336)
Cianidanol, Catechinic acid, Catechuic acid

>  <Target> (336)
Others

>  <Form> (336)
Free Base

>  <URL> (336)
http://www.selleckchem.com/products/catechin.html

>  <CAS Number> (336)
154-23-4

>  <ALogP> (336)
2.021

>  <HBA_Count> (336)
1

>  <HBD_Count> (336)
5

>  <Num_RotatableBonds> (336)
1

$$$$
S4723 (-)Epicatechin.cdx
csChFnd80/03121816102D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (337)
337

>  <Formula> (337)
C15H14O6

>  <MolWeight> (337)
290.26806

>  <Item Name> (337)
(-)Epicatechin

>  <Catalog Number> (337)
S4723

>  <Synonyms> (337)
L-Epicatechin, (-)-Epicatechol

>  <Target> (337)
Others

>  <Form> (337)
Free Base

>  <URL> (337)
http://www.selleckchem.com/products/-epicatechin.html

>  <CAS Number> (337)
490-46-0

>  <ALogP> (337)
2.021

>  <HBA_Count> (337)
1

>  <HBD_Count> (337)
5

>  <Num_RotatableBonds> (337)
1

$$$$
Alantolactone.cdx
csChFnd80/03121816102D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138    0.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    0.7077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  1  0  0  0
  5 14  1  1  0  0  0
  3 15  1  1  0  0  0
 12 16  2  0  0  0  0
 11 17  2  0  0  0  0
  9 18  1  6  0  0  0
  8 19  1  6  0  0  0
M  END
>  <Mol_ID> (338)
338

>  <Formula> (338)
C15H20O2

>  <MolWeight> (338)
232.3181

>  <Item Name> (338)
Alantolactone

>  <Catalog Number> (338)
S8318

>  <Synonyms> (338)
helenin, helenine, Eupatal

>  <Target> (338)
Others

>  <Form> (338)
Free Base

>  <URL> (338)
http://www.selleckchem.com/products/alantolactone.html

>  <CAS Number> (338)
546-43-0

>  <ALogP> (338)
3.311

>  <HBA_Count> (338)
2

>  <HBD_Count> (338)
0

>  <Num_RotatableBonds> (338)
0

$$$$
S4735 Salvianolic acid B.cdx
csChFnd80/03121816102D

 52 56  0  0  0  0  0  0  0  0999 V2000
   10.9455    3.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2911    3.9469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9455    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    4.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1128    2.8021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7306    5.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2825    1.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    5.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5127    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1015    5.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7406    6.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4990    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5096    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033    1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2082    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5410    6.8893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5096    7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5927    1.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6010    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9119    7.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5510    7.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    8.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    8.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2894    2.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2927    0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3514    8.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9134    9.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1988    7.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    7.7247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6894    2.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7092    8.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3860    9.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    8.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1883   10.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8594   10.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    5.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    5.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2586   11.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5667   10.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    6.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    8.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7261   12.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178    7.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  1  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 16  2  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
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  1  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 27  2  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  2  0  0  0  0
 32 25  1  0  0  0  0
 27 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  2  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  1  0  0  0
 34 38  2  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  2  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 39 43  2  0  0  0  0
 40 45  2  0  0  0  0
 40 46  1  0  0  0  0
 43 47  1  0  0  0  0
 45 48  1  0  0  0  0
 46 49  2  0  0  0  0
 48 50  2  0  0  0  0
 48 51  1  0  0  0  0
 49 50  1  0  0  0  0
 50 52  1  0  0  0  0
M  END
>  <Mol_ID> (339)
339

>  <Formula> (339)
C36H30O16

>  <MolWeight> (339)
718.6138

>  <Item Name> (339)
Salvianolic acid B

>  <Catalog Number> (339)
S4735

>  <Synonyms> (339)
Lithospermate B

>  <Target> (339)
Others

>  <Form> (339)
Free Base

>  <URL> (339)
http://www.selleckchem.com/products/salvianolic-acid-b.html

>  <CAS Number> (339)
121521-90-2

>  <ALogP> (339)
4.718

>  <HBA_Count> (339)
7

>  <HBD_Count> (339)
7

>  <Num_RotatableBonds> (339)
14

$$$$
S4747 Jervine.cdx
csChFnd80/03121816102D

 36 41  0  0  0  0  0  0  0  0999 V2000
    8.8342    5.3534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4492    5.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1465    5.5350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2584    6.6295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4670    4.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6608    4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8888    6.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5254    6.8993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2855    7.6307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1950    6.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6527    2.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2623    3.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2548    4.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7131    7.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2855    9.0365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1678    2.0907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9332    2.8064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3522    5.3017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7444    9.0055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4942    9.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1678    0.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (340)
340

>  <Formula> (340)
C27H39NO3

>  <MolWeight> (340)
425.60346

>  <Item Name> (340)
Jervine

>  <Catalog Number> (340)
S4747

>  <Synonyms> (340)
11-Ketocyclopamine

>  <Target> (340)
Hedgehog/Smoothened

>  <Form> (340)
Free Base

>  <URL> (340)
http://www.selleckchem.com/products/jervine.html

>  <CAS Number> (340)
469-59-0

>  <ALogP> (340)
3.472

>  <HBA_Count> (340)
2

>  <HBD_Count> (340)
2

>  <Num_RotatableBonds> (340)
0

$$$$
S4746 (20S)-Protopanaxadiol.cdx
csChFnd80/03121816102D

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M  END
>  <Mol_ID> (341)
341

>  <Formula> (341)
C30H52O3

>  <MolWeight> (341)
460.73208

>  <Item Name> (341)
(20S)-Protopanaxadiol

>  <Catalog Number> (341)
S4746

>  <Synonyms> (341)
20-Epiprotopanaxadiol

>  <Target> (341)
Others

>  <Form> (341)
Free Base

>  <URL> (341)
http://www.selleckchem.com/products/20s-protopanaxadiol.html

>  <CAS Number> (341)
30636-90-9

>  <ALogP> (341)
5.789

>  <HBA_Count> (341)
0

>  <HBD_Count> (341)
2

>  <Num_RotatableBonds> (341)
4

$$$$
S4740 Ferulic acid (sodium).cdx
csChFnd80/03121816102D

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M  END
>  <Mol_ID> (342)
342

>  <Formula> (342)
C10H9NaO4

>  <MolWeight> (342)
216.16583

>  <Item Name> (342)
Sodium ferulate

>  <Catalog Number> (342)
S4740

>  <Synonyms> (342)
Ferulic acid sodium salt

>  <Target> (342)
Thrombin

>  <Form> (342)
Sodium salt

>  <URL> (342)
http://www.selleckchem.com/products/ferulic-acid-sodium.html

>  <CAS Number> (342)
24276-84-4

>  <ALogP> (342)
0.195

>  <HBA_Count> (342)
1

>  <HBD_Count> (342)
1

>  <Num_RotatableBonds> (342)
3

$$$$
S4739 Oxyresveratrol.cdx
csChFnd80/03121816102D

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M  END
>  <Mol_ID> (343)
343

>  <Formula> (343)
C14H12O4

>  <MolWeight> (343)
244.24268

>  <Item Name> (343)
Oxyresveratrol

>  <Catalog Number> (343)
S4739

>  <Synonyms> (343)
Tetrahydroxystilbene, 2,3',4,5'-tetrahydroxystilbene

>  <Target> (343)
Others

>  <Form> (343)
Free Base

>  <URL> (343)
http://www.selleckchem.com/products/oxyresveratrol.html

>  <CAS Number> (343)
29700-22-9

>  <ALogP> (343)
2.848

>  <HBA_Count> (343)
0

>  <HBD_Count> (343)
4

>  <Num_RotatableBonds> (343)
2

$$$$
S4738 Arctiin.cdx
csChFnd80/03121816102D

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M  END
>  <Mol_ID> (344)
344

>  <Formula> (344)
C27H34O11

>  <MolWeight> (344)
534.55226

>  <Item Name> (344)
Arctiin

>  <Catalog Number> (344)
S4738

>  <Synonyms> (344)
Arctigenin-4-Glucoside, NSC 315527

>  <Target> (344)
Others

>  <Form> (344)
Free Base

>  <URL> (344)
http://www.selleckchem.com/products/arctiin.html

>  <CAS Number> (344)
20362-31-6

>  <ALogP> (344)
1.814

>  <HBA_Count> (344)
7

>  <HBD_Count> (344)
4

>  <Num_RotatableBonds> (344)
10

$$$$
S4737 Psoralen.cdx
csChFnd80/03121816102D

 14 16  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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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (345)
345

>  <Formula> (345)
C11H6O3

>  <MolWeight> (345)
186.16354

>  <Item Name> (345)
Psoralen

>  <Catalog Number> (345)
S4737

>  <Synonyms> (345)
psoralene, Ficusin, Furocoumarin

>  <Target> (345)
DNA/RNA Synthesis

>  <Form> (345)
Free Base

>  <URL> (345)
http://www.selleckchem.com/products/psoralen.html

>  <CAS Number> (345)
66-97-7

>  <ALogP> (345)
2.203

>  <HBA_Count> (345)
3

>  <HBD_Count> (345)
0

>  <Num_RotatableBonds> (345)
0

$$$$
S4741 Danshensu.cdx
csChFnd80/03121816102D

 14 14  0  0  0  0  0  0  0  0999 V2000
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 12  2  1  0  0  0  0
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 11  7  2  0  0  0  0
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M  END
>  <Mol_ID> (346)
346

>  <Formula> (346)
C9H10O5

>  <MolWeight> (346)
198.1727

>  <Item Name> (346)
Danshensu

>  <Catalog Number> (346)
S4741

>  <Synonyms> (346)
Salvianic acid A

>  <Target> (346)
P450

>  <Form> (346)
Free Base

>  <URL> (346)
http://www.selleckchem.com/products/danshensu.html

>  <CAS Number> (346)
76822-21-4

>  <ALogP> (346)
0.679

>  <HBA_Count> (346)
1

>  <HBD_Count> (346)
3

>  <Num_RotatableBonds> (346)
3

$$$$
Genistin.cdx
csChFnd80/03121816102D

 31 34  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2704    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
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 10  5  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
 14  9  2  0  0  0  0
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 18 13  1  0  0  0  0
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 11 21  1  0  0  0  0
  1 22  1  1  0  0  0
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  2 24  1  6  0  0  0
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 29 19  1  0  0  0  0
 22 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (347)
347

>  <Formula> (347)
C21H20O10

>  <MolWeight> (347)
432.3775

>  <Item Name> (347)
Genistin (Genistoside)

>  <Catalog Number> (347)
S2301

>  <Synonyms> (347)
Genistoside, Genistine, Genistein 7-glucoside, Genistein glucoside

>  <Target> (347)
Others

>  <Form> (347)
Free Base

>  <URL> (347)
http://www.selleckchem.com/products/Genistin(Genistoside).html

>  <CAS Number> (347)
529-59-9

>  <ALogP> (347)
0.21

>  <HBA_Count> (347)
4

>  <HBD_Count> (347)
6

>  <Num_RotatableBonds> (347)
4

$$$$
S4742 Rebaudioside C.cdx
csChFnd80/03121816102D

 68 75  0  0  0  0  0  0  0  0999 V2000
    9.8438    4.4179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (348)
348

>  <Formula> (348)
C44H70O22

>  <MolWeight> (348)
951.0134

>  <Item Name> (348)
Rebaudioside C

>  <Catalog Number> (348)
S4742

>  <Synonyms> (348)
Dulcoside B

>  <Target> (348)
Others

>  <Form> (348)
Free Base

>  <URL> (348)
http://www.selleckchem.com/products/rebaudioside-c.html

>  <CAS Number> (348)
63550-99-2

>  <ALogP> (348)
-2.588

>  <HBA_Count> (348)
9

>  <HBD_Count> (348)
13

>  <Num_RotatableBonds> (348)
12

$$$$
S4743 Wogonin.cdx
csChFnd80/03121816102D

 21 23  0  0  0  0  0  0  0  0999 V2000
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  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
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M  END
>  <Mol_ID> (349)
349

>  <Formula> (349)
C16H12O5

>  <MolWeight> (349)
284.26348

>  <Item Name> (349)
Wogonin

>  <Catalog Number> (349)
S4743

>  <Synonyms> (349)
Vogonin

>  <Target> (349)
CDK

>  <Form> (349)
Free Base

>  <URL> (349)
http://www.selleckchem.com/products/wogonin.html

>  <CAS Number> (349)
632-85-9

>  <ALogP> (349)
2.636

>  <HBA_Count> (349)
3

>  <HBD_Count> (349)
2

>  <Num_RotatableBonds> (349)
2

$$$$
S4752 Corticosterone.cdx
csChFnd80/03121816102D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8554    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
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  3  8  1  0  0  0  0
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  4 10  1  1  0  0  0
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M  END
>  <Mol_ID> (350)
350

>  <Formula> (350)
C21H30O4

>  <MolWeight> (350)
346.4605

>  <Item Name> (350)
Corticosterone

>  <Catalog Number> (350)
S4752

>  <Synonyms> (350)
17-deoxycortisol, 11¦Â,21-dihydroxyprogesterone

>  <Target> (350)
Glucocorticoid Receptor

>  <Form> (350)
Free Base

>  <URL> (350)
http://www.selleckchem.com/products/corticosterone.html

>  <CAS Number> (350)
50-22-6

>  <ALogP> (350)
2.019

>  <HBA_Count> (350)
2

>  <HBD_Count> (350)
2

>  <Num_RotatableBonds> (350)
2

$$$$
S8291 Atractylenolide I.cdx
csChFnd80/03121816102D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.8437    1.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  3  2  0  0  0  0
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 14  4  1  0  0  0  0
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 13  6  1  0  0  0  0
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 10  8  1  0  0  0  0
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M  END
>  <Mol_ID> (351)
351

>  <Formula> (351)
C15H18O2

>  <MolWeight> (351)
230.30222

>  <Item Name> (351)
Atractylenolide I

>  <Catalog Number> (351)
S8291

>  <Synonyms> (351)
N/A

>  <Target> (351)
Immunology & Inflammation related

>  <Form> (351)
Free Base

>  <URL> (351)
http://www.selleckchem.com/products/atractylenolide-i.html

>  <CAS Number> (351)
73069-13-3

>  <ALogP> (351)
3.323

>  <HBA_Count> (351)
2

>  <HBD_Count> (351)
0

>  <Num_RotatableBonds> (351)
0

$$$$
S4753  Ganoderic acid A.cdx
csChFnd80/03121816102D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.2939    3.5537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0590    2.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1020    5.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4413    4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    2.8132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8882    4.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 23  1  1  0  0  0
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 11 30  2  0  0  0  0
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 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (352)
352

>  <Formula> (352)
C30H44O7

>  <MolWeight> (352)
516.66616

>  <Item Name> (352)
Ganoderic acid A

>  <Catalog Number> (352)
S4753

>  <Synonyms> (352)
N/A

>  <Target> (352)
others

>  <Form> (352)
free base

>  <URL> (352)
http://www.selleckchem.com/products/ganoderic-acid-a.html

>  <CAS Number> (352)
81907-62-2

>  <ALogP> (352)
2.775

>  <HBA_Count> (352)
4

>  <HBD_Count> (352)
2

>  <Num_RotatableBonds> (352)
6

$$$$
S3608 Demethylzeylasteral.cdx
csChFnd80/03121816102D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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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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    9.6995    6.3000    0.0000 C   0  0  2  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
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   10.6894   10.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
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 22 18  1  0  0  0  0
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 21 24  1  0  0  0  0
 21 25  1  1  0  0  0
  1 26  1  0  0  0  0
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  3 28  1  0  0  0  0
 10 29  1  1  0  0  0
 11 30  1  1  0  0  0
 18 31  1  1  0  0  0
 17 32  1  1  0  0  0
 12 33  1  6  0  0  0
 24 34  2  0  0  0  0
 24 35  1  0  0  0  0
 28 36  2  0  0  0  0
M  END
>  <Mol_ID> (353)
353

>  <Formula> (353)
C29H36O6

>  <MolWeight> (353)
480.59254

>  <Item Name> (353)
Demethylzeylasteral (T-96)

>  <Catalog Number> (353)
S3608

>  <Synonyms> (353)
N/A

>  <Target> (353)
UGT1A6,UGT2B7

>  <Form> (353)
free base

>  <URL> (353)
http://www.selleckchem.com/products/demethylzeylasteral-t-96.html

>  <CAS Number> (353)
107316-88-1

>  <ALogP> (353)
5.357

>  <HBA_Count> (353)
3

>  <HBD_Count> (353)
2

>  <Num_RotatableBonds> (353)
2

$$$$
S4757 Dihydrotestosterone.cdx
csChFnd80/03121816102D

 25 28  0  0  0  0  0  0  0  0999 V2000
    6.0595    2.8168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8469    3.5124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2607    3.5124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0595    1.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495    2.8168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8469    4.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2607    4.9075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5950    3.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495    1.4065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4406    3.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495    4.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595    5.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5950    5.3485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4010    4.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4406    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    2.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0436    6.6941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    1.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595    4.2194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469    2.1058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2607    2.1174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2607    6.3075    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 21  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 22  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 10 24  1  6  0  0  0
 11 17  1  0  0  0  0
 14 18  1  1  0  0  0
 14 15  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
  7 25  1  1  0  0  0
M  END
>  <Mol_ID> (354)
354

>  <Formula> (354)
C19H30O2

>  <MolWeight> (354)
290.4403

>  <Item Name> (354)
Dihydrotestosterone (DHT)

>  <Catalog Number> (354)
S4757

>  <Synonyms> (354)
androstanolone, stanolone, 5¦Á-DHT

>  <Target> (354)
androgen receptor

>  <Form> (354)
free base

>  <URL> (354)
http://www.selleckchem.com/products/dihydrotestosterone.html

>  <CAS Number> (354)
521-18-6

>  <ALogP> (354)
3.301

>  <HBA_Count> (354)
1

>  <HBD_Count> (354)
1

>  <Num_RotatableBonds> (354)
0

$$$$
S3609 Berbamine (dihydrochloride).cdx
csChFnd80/03121816102D

 47 51  0  0  0  0  0  0  0  0999 V2000
    9.7222   26.6837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   26.6837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.6373    9.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8415    8.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6294   10.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4699    8.7814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0311    9.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8481    6.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8583   11.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4266   11.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4958    7.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2783    9.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0807   10.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2042    8.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0228    5.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2227   10.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3034    6.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0655    8.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3278   11.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0306    4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2108    6.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5061    5.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0244    7.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2557    3.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4084    5.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3767    4.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9083    6.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4464    4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3419    2.0782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0892    4.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6888    3.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3637    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5598    1.3986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2490    1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9804    4.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6966    2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9950    1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1428    2.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7161    0.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5215    2.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0934    0.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4170    9.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5406   10.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9270    2.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2029    7.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4157    8.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 28  1  0  0  0  0
 26 30  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  1  0  0  0
 29 33  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 36  1  0  0  0  0
 34 39  2  0  0  0  0
 34 40  1  0  0  0  0
 37 41  2  0  0  0  0
 37 42  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  2  0  0  0  0
 14 43  1  0  0  0  0
 19 44  1  0  0  0  0
 26 45  1  0  0  0  0
 45 34  1  0  0  0  0
 21 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Mol_ID> (355)
355

>  <Formula> (355)
C37H42Cl2N2O6

>  <MolWeight> (355)
681.64518

>  <Item Name> (355)
Berbamine (dihydrochloride)

>  <Catalog Number> (355)
S3609

>  <Synonyms> (355)
N/A

>  <Target> (355)
NF-¦ÊB,bcr/abl

>  <Form> (355)
dihydrochloride

>  <URL> (355)
http://www.selleckchem.com/products/berbamine-dihydrochloride.html

>  <CAS Number> (355)
6078-17-7

>  <ALogP> (355)
7.756

>  <HBA_Count> (355)
5

>  <HBD_Count> (355)
1

>  <Num_RotatableBonds> (355)
3

$$$$
S3612 Rosmarinic acid.cdx
csChFnd80/03121816102D

 26 27  0  0  0  0  0  0  0  0999 V2000
   10.9118    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1346    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.1905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3366    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5501    2.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5549    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  5  2  1  1  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
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  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
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 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 20 22  2  0  0  0  0
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 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (356)
356

>  <Formula> (356)
C18H16O8

>  <MolWeight> (356)
360.31484

>  <Item Name> (356)
Rosmarinic acid

>  <Catalog Number> (356)
S3612

>  <Synonyms> (356)
Rosemary acid

>  <Target> (356)
IKK ¦Â

>  <Form> (356)
free base

>  <URL> (356)
http://www.selleckchem.com/products/rosmarinic-acid.html

>  <CAS Number> (356)
20283-92-5

>  <ALogP> (356)
2.706

>  <HBA_Count> (356)
3

>  <HBD_Count> (356)
4

>  <Num_RotatableBonds> (356)
7

$$$$
S3605 Borneol.cdx
csChFnd80/03121816102D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.6382    1.8442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7767    3.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028    1.1012    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    1.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735    0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963    2.4523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9219    4.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    4.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473    1.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8439    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4154    1.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7698    3.5671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  6  0  0  0
M  END
>  <Mol_ID> (357)
357

>  <Formula> (357)
C10H18O

>  <MolWeight> (357)
154.24932

>  <Item Name> (357)
Borneol

>  <Catalog Number> (357)
S3605

>  <Synonyms> (357)
N/A

>  <Target> (357)
TRPM8

>  <Form> (357)
free base

>  <URL> (357)
http://www.selleckchem.com/products/borneol.html

>  <CAS Number> (357)
507-70-0

>  <ALogP> (357)
1.975

>  <HBA_Count> (357)
0

>  <HBD_Count> (357)
1

>  <Num_RotatableBonds> (357)
0

$$$$
S3619 Citicoline sodium.cdx
csChFnd80/03121816102D

 32 32  0  0  0  0  0  0  0  0999 V2000
   11.4612    5.3353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4663    6.7353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3399    4.5435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    4.5186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2702    7.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6935    7.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7487    3.2064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1484    3.1897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9332    4.9464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2665    8.8465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0550    6.7476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6898    8.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9138    2.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9573    2.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4588    9.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5212    2.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4463   10.9546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6892    1.1239    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    6.5596    1.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8544    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8073    0.2933    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2782    1.4087    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.7197    2.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8314    0.1299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933    0.8528    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3328    2.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7747    4.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907    4.3109    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2306    2.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527    5.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0548    0.3387    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (358)
358

>  <Formula> (358)
C14H25N4NaO11P2

>  <MolWeight> (358)
510.305792

>  <Item Name> (358)
Citicoline sodium

>  <Catalog Number> (358)
S3619

>  <Synonyms> (358)
CDP-choline

>  <Target> (358)
Others

>  <Form> (358)
sodium salt

>  <URL> (358)
http://www.selleckchem.com/products/citicoline-sodium.html

>  <CAS Number> (358)
33818-15-4

>  <ALogP> (358)
-6.88

>  <HBA_Count> (358)
6

>  <HBD_Count> (358)
3

>  <Num_RotatableBonds> (358)
10

$$$$
S3606 Fangchinoline.cdx
csChFnd80/03121816102D

 45 51  0  0  0  0  0  0  0  0999 V2000
    2.4346    8.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6614    8.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    6.7576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2048    8.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9554    8.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626   10.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7207    6.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    6.0514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048   10.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3261    8.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627   10.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5727   12.1294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7207    4.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0153    6.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    4.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5646    7.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3261   10.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627   12.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0172    4.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978    4.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8066    8.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5764   10.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4261   11.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831   12.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1572    3.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7551    2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8066   10.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0852    7.9086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9050   12.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0388    2.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4389    2.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0330   10.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3874    6.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3443    8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2123    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4102    3.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2414   10.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    5.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5568    7.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789    4.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7403    3.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0646    5.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    4.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
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 21 27  2  0  0  0  0
 22 28  2  0  0  0  0
 22 29  1  0  0  0  0
 23 28  1  0  0  0  0
 24 30  1  0  0  0  0
 26 31  2  0  0  0  0
 26 32  1  0  0  0  0
 27 31  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  1  0  0  0
 29 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
 34 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 38  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  2  0  0  0  0
 37 43  1  0  0  0  0
 39 44  2  0  0  0  0
 39 45  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  2  0  0  0  0
M  END
>  <Mol_ID> (359)
359

>  <Formula> (359)
C37H40N2O6

>  <MolWeight> (359)
608.7233

>  <Item Name> (359)
Fangchinoline

>  <Catalog Number> (359)
S3606

>  <Synonyms> (359)
N/A

>  <Target> (359)
HIV-1

>  <Form> (359)
free base

>  <URL> (359)
http://www.selleckchem.com/products/fangchinoline.html

>  <CAS Number> (359)
33889-68-8

>  <ALogP> (359)
6.992

>  <HBA_Count> (359)
5

>  <HBD_Count> (359)
1

>  <Num_RotatableBonds> (359)
3

$$$$
S3687 Urea.cdx
csChFnd80/03121816102D

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
M  END
>  <Mol_ID> (360)
360

>  <Formula> (360)
CH4N2O

>  <MolWeight> (360)
60.05526

>  <Item Name> (360)
Urea

>  <Catalog Number> (360)
S3687

>  <Synonyms> (360)
Carbamide, Carbonyldiamide, Ureophil

>  <Target> (360)
Others

>  <Form> (360)
free base

>  <URL> (360)
http://www.selleckchem.com/products/urea.html

>  <CAS Number> (360)
57-13-6

>  <ALogP> (360)
-1.043

>  <HBA_Count> (360)
1

>  <HBD_Count> (360)
2

>  <Num_RotatableBonds> (360)
0

$$$$
S3703 Phenethyl alcohol.cdx
csChFnd80/03121816102D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    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
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (361)
361

>  <Formula> (361)
C8H10O

>  <MolWeight> (361)
122.1644

>  <Item Name> (361)
Phenethyl alcohol

>  <Catalog Number> (361)
S3703

>  <Synonyms> (361)
2-phenylethanol, 2-Phenylethyl alcohol, Benzeneethanol, Phenylethanol

>  <Target> (361)
Others

>  <Form> (361)
free base

>  <URL> (361)
http://www.selleckchem.com/products/phenethyl-alcohol.html

>  <CAS Number> (361)
60-12-8

>  <ALogP> (361)
1.546

>  <HBA_Count> (361)
0

>  <HBD_Count> (361)
1

>  <Num_RotatableBonds> (361)
2

$$$$
S3634 6-Hydroxyflavone.cdx
csChFnd80/03121816102D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.6263    2.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    4.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    2.1116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  1  4  1  0  0  0  0
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 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (362)
362

>  <Formula> (362)
C15H10O3

>  <MolWeight> (362)
238.2381

>  <Item Name> (362)
6-Hydroxyflavone (6-HF)

>  <Catalog Number> (362)
S3634

>  <Synonyms> (362)
N/A

>  <Target> (362)
GABAA receptors

>  <Form> (362)
free base

>  <URL> (362)
http://www.selleckchem.com/products/6-hydroxyflavone-6-hf.html

>  <CAS Number> (362)
6665-83-4

>  <ALogP> (362)
2.894

>  <HBA_Count> (362)
2

>  <HBD_Count> (362)
1

>  <Num_RotatableBonds> (362)
1

$$$$
S3616 Asiaticoside.cdx
csChFnd80/03121816102D

 70 77  0  0  0  0  0  0  0  0999 V2000
   11.8879   14.3792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6611   15.0858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8879   13.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1895   13.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0965   15.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4433   14.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6611   16.4799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6611   12.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3940   12.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2955   14.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0965   16.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8879   17.1864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.9012   10.9398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.8879   18.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8656    9.7498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.9462    9.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5439    8.5975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.8989    5.9018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4766    3.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6038    0.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9817    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154    4.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6611   13.5797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9405   11.5905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2725    8.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5725    7.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
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 16  9  1  1  0  0  0
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 56 58  1  0  0  0  0
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M  END
>  <Mol_ID> (363)
363

>  <Formula> (363)
C48H78O19

>  <MolWeight> (363)
959.12152

>  <Item Name> (363)
Asiaticoside

>  <Catalog Number> (363)
S3616

>  <Synonyms> (363)
Ba 2742, BRN0078195, CCRIS8995, NSC166062, Emdecassol,Madecassol

>  <Target> (363)
Others

>  <Form> (363)
free base

>  <URL> (363)
http://www.selleckchem.com/products/asiaticoside.html

>  <CAS Number> (363)
16830-15-2

>  <ALogP> (363)
-0.101

>  <HBA_Count> (363)
7

>  <HBD_Count> (363)
12

>  <Num_RotatableBonds> (363)
10

$$$$
S3617 (20S)-Protopanaxatriol.cdx
csChFnd80/03121816102D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2125    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    6.0623    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> (364)
364

>  <Formula> (364)
C30H52O4

>  <MolWeight> (364)
476.73148

>  <Item Name> (364)
(20S)-Protopanaxatriol

>  <Catalog Number> (364)
S3617

>  <Synonyms> (364)
g-PPT, 20(S)-APPT

>  <Target> (364)
GR,ER

>  <Form> (364)
free base

>  <URL> (364)
http://www.selleckchem.com/products/20s-protopanaxatriol.html

>  <CAS Number> (364)
34080-08-5

>  <ALogP> (364)
4.62

>  <HBA_Count> (364)
0

>  <HBD_Count> (364)
3

>  <Num_RotatableBonds> (364)
4

$$$$
S3622 Diammonium Glycyrrhizinate.cdx
csChFnd80/03121816102D

 65 69  0  0  0  0  0  0  0  0999 V2000
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   12.1434    4.8745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (365)
365

>  <Formula> (365)
C42H68N2O16

>  <MolWeight> (365)
856.99312

>  <Item Name> (365)
Diammonium Glycyrrhizinate

>  <Catalog Number> (365)
S3622

>  <Synonyms> (365)
N/A

>  <Target> (365)
Others

>  <Form> (365)
ammonium salt

>  <URL> (365)
http://www.selleckchem.com/products/diammonium-glycyrrhizinate.html

>  <CAS Number> (365)
79165-06-3

>  <ALogP> (365)
-4.247

>  <HBA_Count> (365)
8

>  <HBD_Count> (365)
5

>  <Num_RotatableBonds> (365)
7

$$$$
S3611 (+)-Fangchinoline.cdx
csChFnd80/03121816102D

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M  END
>  <Mol_ID> (366)
366

>  <Formula> (366)
C37H40N2O6

>  <MolWeight> (366)
608.7233

>  <Item Name> (366)
(+)-Fangchinoline

>  <Catalog Number> (366)
S3611

>  <Synonyms> (366)
(+)-Limacine, Tetrandrine B, Hanfangichin B

>  <Target> (366)
Others

>  <Form> (366)
free base

>  <URL> (366)
http://www.selleckchem.com/products/s-s-fangchinoline.html

>  <CAS Number> (366)
436-77-1

>  <ALogP> (366)
6.992

>  <HBA_Count> (366)
5

>  <HBD_Count> (366)
1

>  <Num_RotatableBonds> (366)
3

$$$$
S3613 Scoparone.cdx
csChFnd80/03121816102D

 15 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (367)
367

>  <Formula> (367)
C11H10O4

>  <MolWeight> (367)
206.1947

>  <Item Name> (367)
Scoparone

>  <Catalog Number> (367)
S3613

>  <Synonyms> (367)
6,7-dimethoxycoumarin, Aesculetin dimethyl ether, 6,7-Dimethylesculetin, Escoparone

>  <Target> (367)
Others

>  <Form> (367)
free base

>  <URL> (367)
http://www.selleckchem.com/products/scoparone.html

>  <CAS Number> (367)
120-08-1

>  <ALogP> (367)
1.866

>  <HBA_Count> (367)
4

>  <HBD_Count> (367)
0

>  <Num_RotatableBonds> (367)
2

$$$$
S3615 Dehydrocostus Lactone.cdx
csChFnd80/03121816102D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.7509    2.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858    3.5533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5841    3.5548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0184    2.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125    6.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    5.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160    4.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103    4.6475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4441    4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1553    6.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682    6.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533    6.0001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682    8.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3505    1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533    7.3991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    3.4351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
  9 13  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  5 14  2  0  0  0  0
  8 15  2  0  0  0  0
 12 16  2  0  0  0  0
  4 17  2  0  0  0  0
 13 18  1  6  0  0  0
  9 19  1  6  0  0  0
M  END
>  <Mol_ID> (368)
368

>  <Formula> (368)
C15H18O2

>  <MolWeight> (368)
230.30222

>  <Item Name> (368)
Dehydrocostus Lactone

>  <Catalog Number> (368)
S3615

>  <Synonyms> (368)
N/A

>  <Target> (368)
IKK¦Â

>  <Form> (368)
free base

>  <URL> (368)
http://www.selleckchem.com/products/dehydrocostus-lactone.html

>  <CAS Number> (368)
477-43-0

>  <ALogP> (368)
3.282

>  <HBA_Count> (368)
2

>  <HBD_Count> (368)
0

>  <Num_RotatableBonds> (368)
0

$$$$
S3629 Syringic acid.cdx
csChFnd80/03121816102D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8440    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    3.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2698    2.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    3.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    1.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    6.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (369)
369

>  <Formula> (369)
C9H10O5

>  <MolWeight> (369)
198.1727

>  <Item Name> (369)
Syringic acid

>  <Catalog Number> (369)
S3629

>  <Synonyms> (369)
3,5-dimethyl ether Gallic Acid, 3,5-dimethoxy-4-hydroxy Benzoic Acid, NSC 2129, SYRA

>  <Target> (369)
Others

>  <Form> (369)
free base

>  <URL> (369)
http://www.selleckchem.com/products/syringic-acid.html

>  <CAS Number> (369)
530-57-4

>  <ALogP> (369)
1.184

>  <HBA_Count> (369)
3

>  <HBD_Count> (369)
1

>  <Num_RotatableBonds> (369)
3

$$$$
S3630 Methyl Vanillate.cdx
csChFnd80/03121816102D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6085    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    2.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    4.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    4.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0326    4.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    6.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    0.7047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    4.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (370)
370

>  <Formula> (370)
C9H10O4

>  <MolWeight> (370)
182.1733

>  <Item Name> (370)
Methyl Vanillate

>  <Catalog Number> (370)
S3630

>  <Synonyms> (370)
N/A

>  <Target> (370)
Wnt/¦Â-Catenin

>  <Form> (370)
free base

>  <URL> (370)
http://www.selleckchem.com/products/methyl-vanillate.html

>  <CAS Number> (370)
3943-74-6

>  <ALogP> (370)
1.426

>  <HBA_Count> (370)
3

>  <HBD_Count> (370)
1

>  <Num_RotatableBonds> (370)
3

$$$$
S3610 Cordycepin.cdx
csChFnd80/03121816102D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.8869    5.3861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    5.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    4.0535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0612    6.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    7.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4293    5.1212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    3.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2832    2.9247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8813    7.6513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    7.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6450    5.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    2.2177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4631    1.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6832    2.9247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6360    7.2231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    9.3250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (371)
371

>  <Formula> (371)
C10H13N5O3

>  <MolWeight> (371)
251.24192

>  <Item Name> (371)
Cordycepin

>  <Catalog Number> (371)
S3610

>  <Synonyms> (371)
N/A

>  <Target> (371)
Others

>  <Form> (371)
free base

>  <URL> (371)
http://www.selleckchem.com/products/cordycepin.html

>  <CAS Number> (371)
73-03-0

>  <ALogP> (371)
-1.308

>  <HBA_Count> (371)
4

>  <HBD_Count> (371)
3

>  <Num_RotatableBonds> (371)
2

$$$$
S3624 Quinolinic acid.cdx
csChFnd80/03121816102D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (372)
372

>  <Formula> (372)
C7H5NO4

>  <MolWeight> (372)
167.1189

>  <Item Name> (372)
Quinolinic acid

>  <Catalog Number> (372)
S3624

>  <Synonyms> (372)
pyridine-2,3-dicarboxylic acid, QUIN

>  <Target> (372)
NMDAR

>  <Form> (372)
free base

>  <URL> (372)
http://www.selleckchem.com/products/quinolinic-acid.html

>  <CAS Number> (372)
89-00-9

>  <ALogP> (372)
0.367

>  <HBA_Count> (372)
3

>  <HBD_Count> (372)
0

>  <Num_RotatableBonds> (372)
2

$$$$
S3625 Tyramine.cdx
csChFnd80/03121816102D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6425    2.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395    2.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    0.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    2.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    0.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928    2.7937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (373)
373

>  <Formula> (373)
C8H11NO

>  <MolWeight> (373)
137.17904

>  <Item Name> (373)
Tyramine

>  <Catalog Number> (373)
S3625

>  <Synonyms> (373)
4-hydroxyphenethylamine, para-tyramine, mydrial, uteramin

>  <Target> (373)
Others

>  <Form> (373)
free base

>  <URL> (373)
http://www.selleckchem.com/products/tyramine.html

>  <CAS Number> (373)
51-67-2

>  <ALogP> (373)
1.015

>  <HBA_Count> (373)
0

>  <HBD_Count> (373)
2

>  <Num_RotatableBonds> (373)
2

$$$$
S3626 Sesamol.cdx
csChFnd80/03121816102D

 10 11  0  0  0  0  0  0  0  0999 V2000
    3.6251    0.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9535    0.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9693    2.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843    1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (374)
374

>  <Formula> (374)
C7H6O3

>  <MolWeight> (374)
138.12074

>  <Item Name> (374)
Sesamol

>  <Catalog Number> (374)
S3626

>  <Synonyms> (374)
1,3-Benzodioxol-5-ol, 3,4-Methylenedioxyphenol

>  <Target> (374)
Others

>  <Form> (374)
free base

>  <URL> (374)
http://www.selleckchem.com/products/sesamol.html

>  <CAS Number> (374)
533-31-3

>  <ALogP> (374)
1.356

>  <HBA_Count> (374)
2

>  <HBD_Count> (374)
1

>  <Num_RotatableBonds> (374)
0

$$$$
S3627 Tryptamine.cdx
csChFnd80/03121816102D

 12 13  0  0  0  0  0  0  0  0999 V2000
    5.9680    5.5188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444    4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    3.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    2.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839    1.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    0.2845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  2  0  0  0  0
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  4 12  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (375)
375

>  <Formula> (375)
C10H12N2

>  <MolWeight> (375)
160.21568

>  <Item Name> (375)
Tryptamine

>  <Catalog Number> (375)
S3627

>  <Synonyms> (375)
N/A

>  <Target> (375)
5-HT receptor

>  <Form> (375)
free base

>  <URL> (375)
http://www.selleckchem.com/products/tryptamine.html

>  <CAS Number> (375)
61-54-1

>  <ALogP> (375)
1.55

>  <HBA_Count> (375)
0

>  <HBD_Count> (375)
2

>  <Num_RotatableBonds> (375)
2

$$$$
S3702 Dihydrothymine.cdx
csChFnd80/03121816102D

  9  9  0  0  0  0  0  0  0  0999 V2000
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    1.2194    2.1061    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4111    0.0184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427    2.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    2.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198    0.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    2.0945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (376)
376

>  <Formula> (376)
C5H8N2O2

>  <MolWeight> (376)
128.12922

>  <Item Name> (376)
Dihydrothymine

>  <Catalog Number> (376)
S3702

>  <Synonyms> (376)
N/A

>  <Target> (376)
Others

>  <Form> (376)
free base

>  <URL> (376)
http://www.selleckchem.com/products/dihydrothymine.html

>  <CAS Number> (376)
696-04-8

>  <ALogP> (376)
-0.45

>  <HBA_Count> (376)
2

>  <HBD_Count> (376)
2

>  <Num_RotatableBonds> (376)
0

$$$$
S3650 Penicillin V potassium salt.cdx
csChFnd80/03121816102D

 26 27  0  0  0  0  0  0  0  0999 V2000
    9.4711    2.8060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4570    4.2181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7887    2.4183    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0892    2.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0764    4.2050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7663    4.6507    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6522    3.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2409    1.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0992    1.8028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0864    5.1949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6887    2.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6422    4.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3690    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6286    0.8965    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7248    4.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349    5.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3947    3.4630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3720    5.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820    6.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0048    5.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099    7.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370    8.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697    8.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9902    0.8330    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    9.2280    5.5993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
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M  END
>  <Mol_ID> (377)
377

>  <Formula> (377)
C16H17KN2O5S

>  <MolWeight> (377)
388.47988

>  <Item Name> (377)
Penicillin V potassium salt

>  <Catalog Number> (377)
S3650

>  <Synonyms> (377)
Phenoxymethylpenicillin potassium salt

>  <Target> (377)
Antifection

>  <Form> (377)
potassium salt

>  <URL> (377)
http://www.selleckchem.com/products/penicillin-v-potassium-salt.html

>  <CAS Number> (377)
132-98-9

>  <ALogP> (377)
-0.55

>  <HBA_Count> (377)
3

>  <HBD_Count> (377)
1

>  <Num_RotatableBonds> (377)
5

$$$$
S3645 Kitasamycin.cdx
csChFnd80/03121816102D

 55 57  0  0  0  0  0  0  0  0999 V2000
    4.8497   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    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
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0180    6.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   16.9741    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
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 33 35  1  0  0  0  0
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 39 40  1  0  0  0  0
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M  END
>  <Mol_ID> (378)
378

>  <Formula> (378)
C40H67NO14

>  <MolWeight> (378)
785.95828

>  <Item Name> (378)
Kitasamycin

>  <Catalog Number> (378)
S3645

>  <Synonyms> (378)
leucomycin

>  <Target> (378)
Antifection

>  <Form> (378)
free base

>  <URL> (378)
http://www.selleckchem.com/products/kitasamycin.html

>  <CAS Number> (378)
1392-21-8

>  <ALogP> (378)
2.578

>  <HBA_Count> (378)
10

>  <HBD_Count> (378)
3

>  <Num_RotatableBonds> (378)
12

$$$$
Chondroitin sulfate.cdx
csChFnd80/03121816102D

 33 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1024    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 15 10  1  0  0  0  0
 15 16  1  1  0  0  0
 14 17  1  1  0  0  0
 12 18  1  1  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
  2 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
 18 27  1  0  0  0  0
 11 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
  4 32  1  6  0  0  0
A   33
n
M  END
>  <Mol_ID> (379)
379

>  <Formula> (379)
C16H27NO14RS

>  <MolWeight> (379)
489.44888

>  <Item Name> (379)
Chondroitin sulfate

>  <Catalog Number> (379)
S2416

>  <Synonyms> (379)
N/A

>  <Target> (379)
Others

>  <Form> (379)
sulfate

>  <URL> (379)
http://www.selleckchem.com/products/chondroitin-sulfate.html

>  <CAS Number> (379)
9007-28-7

>  <ALogP> (379)
-2.447

>  <HBA_Count> (379)
7

>  <HBD_Count> (379)
4

>  <Num_RotatableBonds> (379)
8

$$$$
S3675 Umbelliferone.cdx
csChFnd80/03121816102D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.6420    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    2.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8470    2.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (380)
380

>  <Formula> (380)
C9H6O3

>  <MolWeight> (380)
162.14214

>  <Item Name> (380)
Umbelliferone

>  <Catalog Number> (380)
S3675

>  <Synonyms> (380)
7-hydroxycoumarin, hydrangine, skimmetine, beta-umbelliferone

>  <Target> (380)
Others

>  <Form> (380)
free base

>  <URL> (380)
http://www.selleckchem.com/products/umbelliferone.html

>  <CAS Number> (380)
93-35-6

>  <ALogP> (380)
1.657

>  <HBA_Count> (380)
2

>  <HBD_Count> (380)
1

>  <Num_RotatableBonds> (380)
0

$$$$
S3677 Cinnamic acid.cdx
csChFnd80/03121816102D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4223    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2709    2.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    4.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (381)
381

>  <Formula> (381)
C9H8O2

>  <MolWeight> (381)
148.15862

>  <Item Name> (381)
Cinnamic acid

>  <Catalog Number> (381)
S3677

>  <Synonyms> (381)
trans-Cinnamic acid, Phenylacrylic acid, Cinnamylic acid, 3-Phenylacrylic acid|(E)-Cinnami

>  <Target> (381)
Others

>  <Form> (381)
free base

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

>  <CAS Number> (381)
140-10-3

>  <ALogP> (381)
1.927

>  <HBA_Count> (381)
1

>  <HBD_Count> (381)
0

>  <Num_RotatableBonds> (381)
2

$$$$
S3661 2-Methoxy-1,4-naphthoquinone.cdx
csChFnd80/03121816102D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (382)
382

>  <Formula> (382)
C11H8O3

>  <MolWeight> (382)
188.17942

>  <Item Name> (382)
2-Methoxy-1,4-naphthoquinone

>  <Catalog Number> (382)
S3661

>  <Synonyms> (382)
N/A

>  <Target> (382)
PKC

>  <Form> (382)
free base

>  <URL> (382)
http://www.selleckchem.com/products/2-methoxy-1-4-naphthoquinone.html

>  <CAS Number> (382)
2348-82-5

>  <ALogP> (382)
1.445

>  <HBA_Count> (382)
3

>  <HBD_Count> (382)
0

>  <Num_RotatableBonds> (382)
1

$$$$
S3693 2,6-Dihydroxypurine.cdx
csChFnd80/03121816102D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (383)
383

>  <Formula> (383)
C5H4N4O2

>  <MolWeight> (383)
152.11086

>  <Item Name> (383)
2,6-Dihydroxypurine

>  <Catalog Number> (383)
S3693

>  <Synonyms> (383)
xanthine, Isoxanthine

>  <Target> (383)
Others

>  <Form> (383)
free base

>  <URL> (383)
http://www.selleckchem.com/products/2-6-dihydroxypurine.html

>  <CAS Number> (383)
69-89-6

>  <ALogP> (383)
-0.718

>  <HBA_Count> (383)
3

>  <HBD_Count> (383)
3

>  <Num_RotatableBonds> (383)
0

$$$$
S3742 Cholic acid.cdx
csChFnd80/03121816102D

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.4000    0.0000 C   0  0  1  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
    2.4248    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  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6060    3.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4289    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0387    6.6640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3909    7.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7534    8.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1057    8.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0487    7.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0621    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0955    7.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4680   10.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  6  0  0  0
 15 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  0  0  0  0
  1 27  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  1  1  0  0  0
 19 29  2  0  0  0  0
 19 30  1  0  0  0  0
 26 31  1  6  0  0  0
 11 32  1  1  0  0  0
 12 33  1  6  0  0  0
M  END
>  <Mol_ID> (384)
384

>  <Formula> (384)
C24H40O5

>  <MolWeight> (384)
408.5714

>  <Item Name> (384)
Cholic acid

>  <Catalog Number> (384)
S3742

>  <Synonyms> (384)
N/A

>  <Target> (384)
Others

>  <Form> (384)
free base

>  <URL> (384)
http://www.selleckchem.com/products/cholic-acid.html

>  <CAS Number> (384)
81-25-4

>  <ALogP> (384)
2.912

>  <HBA_Count> (384)
1

>  <HBD_Count> (384)
3

>  <Num_RotatableBonds> (384)
4

$$$$
S3683 Methylmalonate.cdx
csChFnd80/03121816102D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
M  END
>  <Mol_ID> (385)
385

>  <Formula> (385)
C4H6O4

>  <MolWeight> (385)
118.08804

>  <Item Name> (385)
Methylmalonate

>  <Catalog Number> (385)
S3683

>  <Synonyms> (385)
Isosuccinic Acid, NSC 25201, MMA

>  <Target> (385)
Others

>  <Form> (385)
free base

>  <URL> (385)
http://www.selleckchem.com/products/methylmalonate.html

>  <CAS Number> (385)
516-05-2

>  <ALogP> (385)
0.068

>  <HBA_Count> (385)
2

>  <HBD_Count> (385)
0

>  <Num_RotatableBonds> (385)
2

$$$$
S3653 Spermidine trihydrochloride.cdx
csChFnd80/03121816102D

 13  9  0  0  0  0  0  0  0  0999 V2000
    6.3484    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1360    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5609    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1982    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2862    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.0340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.6340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (386)
386

>  <Formula> (386)
C7H22Cl3N3

>  <MolWeight> (386)
254.62868

>  <Item Name> (386)
Spermidine trihydrochloride

>  <Catalog Number> (386)
S3653

>  <Synonyms> (386)
4-Azaoctamethylenediamine trihydrochloride

>  <Target> (386)
NMDAR,Autophagy

>  <Form> (386)
trihydrochloride

>  <URL> (386)
http://www.selleckchem.com/products/spermidine-trihydrochloride.html

>  <CAS Number> (386)
334-50-9

>  <ALogP> (386)
-0.024

>  <HBA_Count> (386)
0

>  <HBD_Count> (386)
3

>  <Num_RotatableBonds> (386)
7

$$$$
S3694 Glucosamine (hydrochloride).cdx
csChFnd80/03121816102D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4290    3.5017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4035    2.1151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6220    4.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    1.3999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1910    1.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267    3.4870    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234    2.0754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6127    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392    4.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358    1.3754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7747    2.2587    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  6  0  0  0
M  END
>  <Mol_ID> (387)
387

>  <Formula> (387)
C6H14ClNO5

>  <MolWeight> (387)
215.63206

>  <Item Name> (387)
Glucosamine hydrochloride

>  <Catalog Number> (387)
S3694

>  <Synonyms> (387)
2-Amino-2-deoxy-glucose HCl, Chitosamine HCl

>  <Target> (387)
Others

>  <Form> (387)
hydrochloride

>  <URL> (387)
http://www.selleckchem.com/products/glucosamine-hydrochloride.html

>  <CAS Number> (387)
66-84-2

>  <ALogP> (387)
-2.422

>  <HBA_Count> (387)
1

>  <HBD_Count> (387)
4

>  <Num_RotatableBonds> (387)
1

$$$$
S3679 Flavanone.cdx
csChFnd80/03121816102D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4279    4.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    2.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    4.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    4.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    4.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    2.8125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0004    2.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4684    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4760    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (388)
388

>  <Formula> (388)
C15H12O2

>  <MolWeight> (388)
224.25458

>  <Item Name> (388)
Flavanone

>  <Catalog Number> (388)
S3679

>  <Synonyms> (388)
2,3-Dihydroflavone, 4-Flavanone, 2-Phenyl-4-chromanone, 2-Phenylchroman-4-one

>  <Target> (388)
Others

>  <Form> (388)
free base

>  <URL> (388)
http://www.selleckchem.com/products/flavanone.html

>  <CAS Number> (388)
487-26-3

>  <ALogP> (388)
3.099

>  <HBA_Count> (388)
2

>  <HBD_Count> (388)
0

>  <Num_RotatableBonds> (388)
1

$$$$
S3751 Quinidine sulfate.cdx
csChFnd80/03121816102D

 59 62  0  0  0  0  0  0  0  0999 V2000
   22.8927    4.9788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.4929    4.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3212    4.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8927    3.5789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8927    6.3569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4305   15.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0306   15.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4681    2.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7664    2.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4644    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2802    2.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7664    4.2548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9531    2.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2093    0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0562    2.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5660    4.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0288    0.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4751    7.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1531    5.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3557    7.1012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7797    8.4799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6665    6.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6978    9.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9102   10.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8722    3.8637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1830    8.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    2.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    3.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206    1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    3.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    4.5465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1093    2.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    0.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1472    5.2535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7223    5.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1117    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.5935    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
  1  5  2  0  0  0  0
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 10 15  1  0  0  0  0
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 56 57  2  0  0  0  0
M  END
>  <Mol_ID> (389)
389

>  <Formula> (389)
C40H54N4O10S

>  <MolWeight> (389)
782.94256

>  <Item Name> (389)
Quinidine sulfate

>  <Catalog Number> (389)
S3751

>  <Synonyms> (389)
Chinidin Sodium, Pitayine Sodium, ¦Â-quinine Sodium, (+)-quinidine Sodium

>  <Target> (389)
sodium channels

>  <Form> (389)
sulfate dihydrate

>  <URL> (389)
http://www.selleckchem.com/products/quinidine-sulfate.html

>  <CAS Number> (389)
6591-63-5

>  <ALogP> (389)
4.446

>  <HBA_Count> (389)
4

>  <HBD_Count> (389)
2

>  <Num_RotatableBonds> (389)
8

$$$$
Colchicine.cdx
csChFnd80/03121816102D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.6958    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6958    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1207    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1207    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    1.5729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2363    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    4.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 29  1  0  0  0  0
  9 30  1  1  0  0  0
M  END
>  <Mol_ID> (390)
390

>  <Formula> (390)
C22H25NO6

>  <MolWeight> (390)
399.437

>  <Item Name> (390)
Colchicine

>  <Catalog Number> (390)
S2284

>  <Synonyms> (390)
Colchineos, Colchisol, Colcin

>  <Target> (390)
Microtubule Associated inhibitor

>  <Form> (390)
free base

>  <URL> (390)
http://www.selleckchem.com/products/colchicine.html

>  <CAS Number> (390)
64-86-8

>  <ALogP> (390)
2.044

>  <HBA_Count> (390)
6

>  <HBD_Count> (390)
1

>  <Num_RotatableBonds> (390)
5

$$$$
Cinchonine.cdx
csChFnd80/03121816102D

 24 27  0  0  0  0  0  0  0  0999 V2000
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 17 16  1  0  0  0  0
M  END
>  <Mol_ID> (391)
391

>  <Formula> (391)
C19H22N2O

>  <MolWeight> (391)
294.39078

>  <Catalog Number> (391)
S2283

>  <Synonyms> (391)
N/A

>  <Target> (391)
Others

>  <Form> (391)
free base

>  <URL> (391)
http://www.selleckchem.com/products/cinchonine.html

>  <CAS Number> (391)
118-10-5

>  <ALogP> (391)
2.75

>  <HBA_Count> (391)
1

>  <HBD_Count> (391)
1

>  <Num_RotatableBonds> (391)
3

$$$$
S3654 Tauroursodeoxycholic Acid.cdx
csChFnd80/03121816102D

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M  END
>  <Mol_ID> (392)
392

>  <Formula> (392)
C26H45NO6S

>  <MolWeight> (392)
499.7036

>  <Item Name> (392)
Tauroursodeoxycholic Acid

>  <Catalog Number> (392)
S3654

>  <Synonyms> (392)
N/A

>  <Target> (392)
Others

>  <Form> (392)
free base

>  <URL> (392)
http://www.selleckchem.com/products/tauroursodeoxycholic-acid.html

>  <CAS Number> (392)
14605-22-2

>  <ALogP> (392)
2.997

>  <HBA_Count> (392)
1

>  <HBD_Count> (392)
3

>  <Num_RotatableBonds> (392)
7

$$$$
S3681.cdx
csChFnd80/03121816102D

 34 35  0  0  0  0  0  0  0  0999 V2000
    6.1163    2.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (393)
393

>  <Formula> (393)
C31H52O3

>  <MolWeight> (393)
472.74278

>  <Item Name> (393)
Vitamin E Acetate

>  <Catalog Number> (393)
S3681

>  <Synonyms> (393)
Tocopherol acetate

>  <Target> (393)
Others

>  <Form> (393)
free base

>  <URL> (393)
http://www.selleckchem.com/products/vitamin-e-acetate.html

>  <CAS Number> (393)
58-95-7

>  <ALogP> (393)
10.45

>  <HBA_Count> (393)
3

>  <HBD_Count> (393)
0

>  <Num_RotatableBonds> (393)
14

$$$$
S4754 Betulin.cdx
csChFnd80/03121816102D

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  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> (394)
394

>  <Formula> (394)
C30H50O2

>  <MolWeight> (394)
442.7168

>  <Item Name> (394)
Betulin

>  <Catalog Number> (394)
S4754

>  <Synonyms> (394)
betulinol, betuline, betulinic alcohol

>  <Target> (394)
Others

>  <Form> (394)
free base

>  <URL> (394)
http://www.selleckchem.com/products/betulin.html

>  <CAS Number> (394)
473-98-3

>  <ALogP> (394)
6.312

>  <HBA_Count> (394)
0

>  <HBD_Count> (394)
2

>  <Num_RotatableBonds> (394)
2

$$$$
