Docetaxel.cdx
csChFnd80/08021710382D

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Docetaxel.cdx

$$$$
Paclitaxel.cdx
csChFnd80/08021710382D

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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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csChFnd80/08021710382D

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2-ME2

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HIF

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Free Base

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362-07-2

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$$$$
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Proteasome

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csChFnd80/08021710382D

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Costunolide

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S1319

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N/A

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Telomerase

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Free Base

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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
csChFnd80/08021710382D

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>  <Mol_ID> (8)
262

>  <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

>  <HBA_Count> (8)
0

>  <HBD_Count> (8)
3

>  <Num_RotatableBonds> (8)
2

>  <Name> (8)
resveratrol.cdx

$$$$
5-Aminolevulinic acid hydrochloride.cdx
csChFnd80/08021710382D

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M  END
>  <Mol_ID> (9)
275

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C5H10ClNO3

>  <MolWeight> (9)
167.5908

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5-Aminolevulinic acid hydrochloride

>  <Catalog Number> (9)
S2553

>  <Synonyms> (9)
Levulan, ALA

>  <Target> (9)
Others

>  <Form> (9)
Hydrochloride

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

>  <CAS Number> (9)
5451-09-2

>  <ALogP> (9)
-3.318

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2

>  <HBD_Count> (9)
1

>  <Num_RotatableBonds> (9)
4

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

$$$$
Reserpine.cdx
csChFnd80/08021710382D

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>  <Mol_ID> (10)
373

>  <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

>  <HBA_Count> (10)
9

>  <HBD_Count> (10)
1

>  <Num_RotatableBonds> (10)
10

>  <Name> (10)
Reserpine.cdx

$$$$
Artemether.cdx
csChFnd80/08021710382D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (11)
385

>  <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

>  <HBD_Count> (11)
0

>  <Num_RotatableBonds> (11)
1

>  <Name> (11)
Artemether.cdx

$$$$
Artemisinin.cdx
csChFnd80/08021710382D

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M  END
>  <Mol_ID> (12)
405

>  <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
csChFnd80/08021710382D

 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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 18 19  1  0  0  0  0
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M  END
>  <Mol_ID> (13)
406

>  <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
csChFnd80/08021710382D

 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)
434

>  <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
csChFnd80/08021710382D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (15)
438

>  <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
csChFnd80/08021710382D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (16)
496

>  <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
csChFnd80/08021710382D

 20 22  0  0  0  0  0  0  0  0999 V2000
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    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
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  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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  2 17  1  6  0  0  0
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  5 19  1  1  0  0  0
  1 20  1  1  0  0  0
M  END
>  <Mol_ID> (17)
515

>  <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
csChFnd80/08021710382D

 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
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  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)
516

>  <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
csChFnd80/08021710382D

 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
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   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
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    3.6289    1.3951    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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  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
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 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)
517

>  <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
csChFnd80/08021710382D

 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
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   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
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 12  7  1  0  0  0  0
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 27 22  1  0  0  0  0
  6 28  1  0  0  0  0
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 29 30  1  0  0  0  0
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 26 35  1  0  0  0  0
M  END
>  <Mol_ID> (20)
518

>  <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
csChFnd80/08021710382D

 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
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    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
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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
 12 19  2  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)
519

>  <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
csChFnd80/08021710382D

 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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    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  2  7  1  0  0  0  0
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  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)
520

>  <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
csChFnd80/08021710382D

 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
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    7.4103    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1978    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0434    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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    2.5605    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7730    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3523    2.0976    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
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 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
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 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)
521

>  <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
csChFnd80/08021710382D

 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
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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
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  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)
522

>  <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
csChFnd80/08021710382D

 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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    6.0580    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  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
  1 11  1  0  0  0  0
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 19 24  1  0  0  0  0
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M  END
>  <Mol_ID> (25)
523

>  <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
csChFnd80/08021710382D

 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
 17 12  1  0  0  0  0
 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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 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
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 45 40  1  0  0  0  0
 30 46  1  6  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)
524

>  <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
csChFnd80/08021710382D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2704    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  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
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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
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 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
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 19 25  1  1  0  0  0
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 18 29  1  1  0  0  0
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  4 33  1  6  0  0  0
 10 34  1  6  0  0  0
 11 35  1  6  0  0  0
 21 36  1  6  0  0  0
M  END
>  <Mol_ID> (27)
525

>  <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
csChFnd80/08021710382D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (28)
526

>  <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
csChFnd80/08021710382D

 15 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 13 14  2  0  0  0  0
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 10 15  2  0  0  0  0
M  END
>  <Mol_ID> (29)
527

>  <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
csChFnd80/08021710382D

 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
    5.0756    7.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3735    3.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6797    4.7355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 26 28  2  0  0  0  0
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M  END
>  <Mol_ID> (30)
528

>  <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
csChFnd80/08021710382D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (31)
529

>  <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
csChFnd80/08021710382D

 32 35  0  0  0  0  0  0  0  0999 V2000
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 12  7  1  0  0  0  0
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 16  9  1  0  0  0  0
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 26 27  1  0  0  0  0
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 30 31  1  0  0  0  0
 10 32  2  0  0  0  0
M  END
>  <Mol_ID> (32)
530

>  <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
csChFnd80/08021710382D

 21 23  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (33)
532

>  <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
csChFnd80/08021710382D

 69 77  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (34)
533

>  <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
csChFnd80/08021710382D

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>  <Mol_ID> (35)
534

>  <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
csChFnd80/08021710382D

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M  END
>  <Mol_ID> (36)
535

>  <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

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5

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

$$$$
Gastrodin.cdx
csChFnd80/08021710382D

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M  END
>  <Mol_ID> (37)
536

>  <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
csChFnd80/08021710382D

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>  <Mol_ID> (38)
537

>  <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
csChFnd80/08021710382D

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M  END
>  <Mol_ID> (39)
538

>  <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
csChFnd80/08021710382D

 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
    1.2124    5.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.5792    7.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    8.1635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    7.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3646    3.4388    0.0000 N   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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  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 11  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  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)
539

>  <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
csChFnd80/08021710382D

 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)
540

>  <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
csChFnd80/08021710382D

 42 45  0  0  0  0  0  0  0  0999 V2000
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    8.4307    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8562    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8562    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
   12.0647    9.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   15.6904    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647   10.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  8  1  0  0  0  0
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  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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 12 14  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
  1 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
 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
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 31 37  1  1  0  0  0
 35 38  1  1  0  0  0
 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)
541

>  <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
csChFnd80/08021710382D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0991    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5240    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
  5  7  1  6  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 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
 18 19  1  0  0  0  0
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 21 22  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)
542

>  <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
csChFnd80/08021710382D

 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
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    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (44)
543

>  <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
csChFnd80/08021710382D

 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
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  3  4  2  0  0  0  0
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  1  7  1  0  0  0  0
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 10  5  1  6  0  0  0
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 17 14  1  0  0  0  0
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 13 19  1  6  0  0  0
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 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (45)
544

>  <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
csChFnd80/08021710382D

 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
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  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)
545

>  <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
csChFnd80/08021710382D

 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
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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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M  END
>  <Mol_ID> (47)
546

>  <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
csChFnd80/08021710382D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (48)
547

>  <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
csChFnd80/08021710382D

 27 29  0  0  0  0  0  0  0  0999 V2000
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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)
548

>  <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
csChFnd80/08021710382D

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M  END
>  <Mol_ID> (50)
606

>  <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
csChFnd80/08021710382D

 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)
607

>  <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
csChFnd80/08021710382D

 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)
608

>  <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
csChFnd80/08021710382D

 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)
609

>  <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
csChFnd80/08021710382D

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M  END
>  <Mol_ID> (54)
610

>  <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

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>  <Name> (54)
AESCULIN.cdx

$$$$
Amygdalin.cdx
csChFnd80/08021710382D

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M  END
>  <Mol_ID> (55)
611

>  <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
csChFnd80/08021710382D

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>  <Mol_ID> (56)
612

>  <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
csChFnd80/08021710382D

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M  END
>  <Mol_ID> (57)
613

>  <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
csChFnd80/08021710382D

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>  <Mol_ID> (58)
614

>  <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
csChFnd80/08021710382D

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M  END
>  <Mol_ID> (59)
615

>  <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
csChFnd80/08021710382D

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M  END
>  <Mol_ID> (60)
616

>  <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
csChFnd80/08021710382D

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M  END
>  <Mol_ID> (61)
617

>  <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
csChFnd80/08021710382D

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M  END
>  <Mol_ID> (62)
620

>  <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

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5

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4

>  <Name> (62)
Baicalin.cdx

$$$$
Bengenin.cdx
csChFnd80/08021710382D

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>  <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
csChFnd80/08021710382D

 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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  6  1  1  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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 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
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 21 17  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)
624

>  <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
csChFnd80/08021710382D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.2921    5.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    4.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    3.4147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9921    3.4147    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4247    4.7462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1595    2.0832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2921    1.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247    2.0832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1247    2.5918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2574    3.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8247    4.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    4.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7595    2.0832    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
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    7.6271    0.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  9 18  1  6  0  0  0
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  8 24  1  1  0  0  0
  6 25  1  1  0  0  0
M  END
>  <Mol_ID> (65)
625

>  <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
csChFnd80/08021710382D

 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
    7.2831    5.6073    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
  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)
626

>  <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
csChFnd80/08021710382D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    3.4951    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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  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
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 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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 20 24  1  0  0  0  0
 14 25  2  0  0  0  0
M  END
>  <Mol_ID> (67)
627

>  <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
csChFnd80/08021710382D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    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
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  8  9  2  0  0  0  0
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 10  4  1  0  0  0  0
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  7 13  2  0  0  0  0
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 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> (68)
628

>  <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
csChFnd80/08021710382D

 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
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M  END
>  <Mol_ID> (69)
629

>  <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
csChFnd80/08021710382D

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 10  5  2  0  0  0  0
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 17 22  1  1  0  0  0
M  END
>  <Mol_ID> (70)
630

>  <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
csChFnd80/08021710382D

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M  END
>  <Mol_ID> (71)
632

>  <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
csChFnd80/08021710382D

 14 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (72)
633

>  <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
csChFnd80/08021710382D

 12 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    2.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.9313    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    2.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.9313    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2578    2.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (73)
634

>  <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
csChFnd80/08021710382D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (74)
635

>  <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
csChFnd80/08021710382D

 38 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (75)
636

>  <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
csChFnd80/08021710382D

 27 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (76)
637

>  <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
csChFnd80/08021710382D

 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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   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  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
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
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M  END
>  <Mol_ID> (77)
638

>  <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
csChFnd80/08021710382D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (78)
639

>  <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
csChFnd80/08021710382D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    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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  5 10  1  0  0  0  0
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M  END
>  <Mol_ID> (79)
640

>  <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
csChFnd80/08021710382D

 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
    0.0000    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.4857    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (80)
641

>  <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

$$$$

csChFnd80/08021710382D

 67 73  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (81)
642

>  <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
csChFnd80/08021710382D

 27 30  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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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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M  END
>  <Mol_ID> (82)
643

>  <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
csChFnd80/08021710382D

 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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    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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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
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  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
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M  END
>  <Mol_ID> (83)
645

>  <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
csChFnd80/08021710382D

 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    4.1951    0.0000 C   0  0  1  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   11.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  8  1  1  0  0  0
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 27 22  1  0  0  0  0
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 28 31  2  0  0  0  0
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 16 36  1  6  0  0  0
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 23 43  1  0  0  0  0
M  END
>  <Mol_ID> (84)
646

>  <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
csChFnd80/08021710382D

 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
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   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (85)
647

>  <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
csChFnd80/08021710382D

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M  END
>  <Mol_ID> (86)
648

>  <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
csChFnd80/08021710382D

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M  END
>  <Mol_ID> (87)
649

>  <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
csChFnd80/08021710382D

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M  END
>  <Mol_ID> (88)
650

>  <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
csChFnd80/08021710382D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (89)
651

>  <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
csChFnd80/08021710382D

 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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (90)
652

>  <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
csChFnd80/08021710382D

 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
    4.1951    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    2.0951    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
    5.5903    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4472    0.5977    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)
653

>  <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
csChFnd80/08021710382D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (92)
654

>  <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
csChFnd80/08021710382D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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)
655

>  <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
csChFnd80/08021710382D

 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)
656

>  <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
csChFnd80/08021710382D

 45 48  0  0  0  0  0  0  0  0999 V2000
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   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)
657

>  <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
csChFnd80/08021710382D

 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
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    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)
658

>  <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
csChFnd80/08021710382D

 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)
659

>  <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
csChFnd80/08021710382D

 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)
660

>  <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
csChFnd80/08021710382D

 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)
661

>  <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
csChFnd80/08021710382D

 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)
662

>  <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
csChFnd80/08021710382D

 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)
663

>  <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
csChFnd80/08021710382D

 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)
664

>  <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
csChFnd80/08021710382D

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M  END
>  <Mol_ID> (103)
665

>  <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
csChFnd80/08021710382D

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M  END
>  <Mol_ID> (104)
666

>  <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
csChFnd80/08021710382D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (105)
667

>  <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
csChFnd80/08021710382D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (106)
668

>  <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
csChFnd80/08021710382D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (107)
669

>  <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
csChFnd80/08021710382D

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    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)
670

>  <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
csChFnd80/08021710382D

 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
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (109)
671

>  <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
csChFnd80/08021710382D

 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
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    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)
672

>  <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
csChFnd80/08021710382D

 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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  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)
673

>  <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
csChFnd80/08021710382D

 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
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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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 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)
674

>  <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
csChFnd80/08021710382D

 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
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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
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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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    9.6911    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
    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
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 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)
675

>  <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
csChFnd80/08021710382D

 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
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   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
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    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
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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)
676

>  <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
csChFnd80/08021710382D

 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
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    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 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
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   12.1075   11.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
 11 12  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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 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
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 14 42  1  6  0  0  0
 16 43  1  6  0  0  0
M  END
>  <Mol_ID> (115)
677

>  <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
csChFnd80/08021710382D

 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
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  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)
678

>  <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
csChFnd80/08021710382D

 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
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  2 22  1  6  0  0  0
M  END
>  <Mol_ID> (117)
679

>  <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
csChFnd80/08021710382D

 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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    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    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
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (118)
680

>  <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
csChFnd80/08021710382D

 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    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
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   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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 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (119)
681

>  <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
csChFnd80/08021710382D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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 14  9  1  0  0  0  0
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 10 16  2  0  0  0  0
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 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (120)
682

>  <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
csChFnd80/08021710382D

 18 20  0  0  0  0  0  0  0  0999 V2000
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    2.3515    5.5470    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  3  1  0  0  0  0
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M  END
>  <Mol_ID> (121)
683

>  <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
csChFnd80/08021710382D

 58 65  0  0  0  0  0  0  0  0999 V2000
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   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
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 14 15  1  0  0  0  0
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 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)
688

>  <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
csChFnd80/08021710382D

 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)
730

>  <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
csChFnd80/08021710382D

 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
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 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)
764

>  <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
csChFnd80/08021710382D

 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
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   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
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   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)
822

>  <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)
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M  END
>  <Mol_ID> (130)
925

>  <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

>  <HBA_Count> (130)
6

>  <HBD_Count> (130)
4

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>  <Name> (130)
Paeoniflorin.cdx

$$$$
Synephrine hydrochloride.cdx
csChFnd80/08021710382D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.5736    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> (131)
1007

>  <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
csChFnd80/08021710382D

  8  8  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> (132)
1016

>  <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
csChFnd80/08021710382D

 27 31  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (133)
1072

>  <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

>  <Num_RotatableBonds> (133)
3

>  <Name> (133)
Catharanthine.cdx

$$$$
Cyclocytidine hydrochloride.cdx
csChFnd80/08021710382D

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M  END
>  <Mol_ID> (134)
1090

>  <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
csChFnd80/08021710382D

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>  <Mol_ID> (135)
1101

>  <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
csChFnd80/08021710382D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (136)
1106

>  <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
csChFnd80/08021710382D

 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
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M  END
>  <Mol_ID> (137)
1110

>  <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
csChFnd80/08021710382D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (138)
1114

>  <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
csChFnd80/08021710382D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (139)
1124

>  <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
csChFnd80/08021710382D

 27 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (140)
1134

>  <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)
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>  <HBD_Count> (140)
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>  <Num_RotatableBonds> (140)
1

>  <Name> (140)
Triptolide.cdx

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/08021710382D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (141)
1204

>  <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
csChFnd80/08021710382D

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M  END
>  <Mol_ID> (142)
1300

>  <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
csChFnd80/08021710382D

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M  END
>  <Mol_ID> (143)
1473

>  <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
csChFnd80/08021710382D

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M  END
>  <Mol_ID> (144)
1563

>  <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
csChFnd80/08021710382D

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M  END
>  <Mol_ID> (145)
1666

>  <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
csChFnd80/08021710382D

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M  END
>  <Mol_ID> (146)
1671

>  <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
csChFnd80/08021710382D

 74 76  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (147)
1717

>  <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
csChFnd80/08021710382D

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 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
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 64 67  1  0  0  0  0
 64 68  1  0  0  0  0
M  END
>  <Mol_ID> (148)
1801

>  <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
csChFnd80/08021710382D

 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
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 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)
1883

>  <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
csChFnd80/08021710382D

 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
    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
    4.6273    1.1101    0.0000 O   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
    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)
1899

>  <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
csChFnd80/08021710382D

 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
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
 15 16  2  0  0  0  0
 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
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 23  2  0  0  0  0
M  END
>  <Mol_ID> (151)
1957

>  <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
csChFnd80/08021710382D

 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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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  8  9  2  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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  7 18  2  0  0  0  0
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 17 20  1  0  0  0  0
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 22 23  2  0  0  0  0
 19 24  1  0  0  0  0
 25 19  1  0  0  0  0
M  END
>  <Mol_ID> (152)
2054

>  <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
csChFnd80/08021710382D

 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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C25H32O13

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ROS

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Free Base

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Oleuropein.cdx

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S4503.cdx
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C18H32CaN2O10

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

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

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Vitamin

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>  <URL> (155)
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S4503.cdx

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Gossypol-a ceticacid.cdx
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gossypol-Acetic acid 

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Pogosin, AT101

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Dehydrogenase

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Acetate

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5

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

$$$$
L-Arginine hydrochloride.cdx
csChFnd80/08021710382D

 13 11  0  0  0  0  0  0  0  0999 V2000
    8.4871    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.7342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.7342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (157)
2170

>  <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
csChFnd80/08021710382D

 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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 10 18  1  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)
2178

>  <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
csChFnd80/08021710382D

 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
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4951    0.0000 C   0  0  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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 14  8  1  0  0  0  0
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 17 14  1  0  0  0  0
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 12 20  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (159)
2222

>  <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
csChFnd80/08021710382D

 46 51  0  0  0  0  0  0  0  0999 V2000
    2.2778    9.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 33  1  6  0  0  0
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 29 35  1  1  0  0  0
 31 36  1  1  0  0  0
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 11 12  1  6  0  0  0
M  END
>  <Mol_ID> (160)
2223

>  <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
csChFnd80/08021710382D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (161)
2230

>  <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
csChFnd80/08021710382D

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M  END
>  <Mol_ID> (162)
2231

>  <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
csChFnd80/08021710382D

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M  END
>  <Mol_ID> (163)
2232

>  <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
csChFnd80/08021710382D

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 15  9  1  0  0  0  0
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M  END
>  <Mol_ID> (164)
2233

>  <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
csChFnd80/08021710382D

 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)
2234

>  <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
csChFnd80/08021710382D

 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)
2235

>  <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
csChFnd80/08021710382D

 10  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (167)
2240

>  <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
csChFnd80/08021710382D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (168)
2254

>  <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
csChFnd80/08021710382D

 29 34  0  0  0  0  0  0  0  0999 V2000
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  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
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 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
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 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)
2258

>  <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
csChFnd80/08021710382D

 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
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    9.0387    7.1765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.3449    6.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   10.8290    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  4  7  2  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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 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
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 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
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 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)
2351

>  <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
csChFnd80/08021710382D

 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
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 23 18  1  0  0  0  0
 23 24  1  1  0  0  0
M  END
>  <Mol_ID> (171)
2390

>  <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
csChFnd80/08021710382D

 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
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    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
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  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (172)
2477

>  <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
csChFnd80/08021710382D

 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
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  4  8  2  0  0  0  0
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  5 10  1  0  0  0  0
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M  END
>  <Mol_ID> (173)
2521

>  <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

$$$$
