Artesunate.cdx
csChFnd80/05221715382D

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C19H28O8

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Artesunate

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N/A

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STAT

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Free Base

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Artesunate.cdx

$$$$
Sclareolide.cdx
csChFnd80/05221715382D

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515

>  <Formula> (2)
C16H26O2

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>  <Item Name> (2)
Sclareolide (Norambreinolide)

>  <Catalog Number> (2)
S2355

>  <Synonyms> (2)
Norambreinolide

>  <Target> (2)
Others

>  <Form> (2)
Free Base

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http://www.selleckchem.com/products/Sclareolide(Norambreinolide).html

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564-20-5

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3.495

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2

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0

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0

>  <Name> (2)
Sclareolide.cdx

$$$$
Shikimic acid.cdx
csChFnd80/05221715382D

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>  <Mol_ID> (3)
516

>  <Formula> (3)
C7H10O5

>  <MolWeight> (3)
174.1513

>  <Item Name> (3)
Shikimic acid (Shikimate)

>  <Catalog Number> (3)
S2356

>  <Synonyms> (3)
Shikimate, Bracken fern toxic component, L-Shikimic acid

>  <Target> (3)
Others

>  <Form> (3)
Free Base

>  <URL> (3)
http://www.selleckchem.com/products/Shikimic-acid(Shikimate).html

>  <CAS Number> (3)
138-59-0

>  <ALogP> (3)
-1.154

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1

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3

>  <Num_RotatableBonds> (3)
1

>  <Name> (3)
Shikimic acid.cdx

$$$$
Silibinin.cdx
csChFnd80/05221715382D

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>  <Mol_ID> (4)
517

>  <Formula> (4)
C25H22O10

>  <MolWeight> (4)
482.43618

>  <Item Name> (4)
Silibinin (Silybin)

>  <Catalog Number> (4)
S2357

>  <Synonyms> (4)
Silybin

>  <Target> (4)
Others

>  <Form> (4)
Free Base

>  <URL> (4)
http://www.selleckchem.com/products/Silibinin(Silybin).html

>  <CAS Number> (4)
22888-70-6

>  <ALogP> (4)
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5

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>  <Name> (4)
Silibinin.cdx

$$$$
Silymarin.cdx
csChFnd80/05221715382D

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    5.5951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6903    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903    7.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 12  7  1  0  0  0  0
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 17 18  1  0  0  0  0
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 18 20  1  0  0  0  0
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 21 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 20 33  2  0  0  0  0
 24 34  1  0  0  0  0
 26 35  1  0  0  0  0
M  END
>  <Mol_ID> (5)
518

>  <Formula> (5)
C25H22O10

>  <MolWeight> (5)
482.43618

>  <Item Name> (5)
Silymarin (Silybin B)

>  <Catalog Number> (5)
S2358

>  <Synonyms> (5)
Silybin B, Silibinin B

>  <Target> (5)
NULL

>  <Form> (5)
Free Base

>  <URL> (5)
http://www.selleckchem.com/products/Silymarin(Silybin-B).html

>  <CAS Number> (5)
65666-07-1

>  <ALogP> (5)
2.592

>  <HBA_Count> (5)
5

>  <HBD_Count> (5)
5

>  <Num_RotatableBonds> (5)
4

>  <Name> (5)
Silymarin.cdx

$$$$
Sinomenine.cdx
csChFnd80/05221715382D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4207    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    5.5951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 14  8  1  0  0  0  0
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 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
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 18 20  1  0  0  0  0
  9 21  1  6  0  0  0
  7 22  1  6  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
  8 25  1  6  0  0  0
M  END
>  <Mol_ID> (6)
519

>  <Formula> (6)
C19H23NO4

>  <MolWeight> (6)
329.39022

>  <Item Name> (6)
Sinomenine (Cucoline)

>  <Catalog Number> (6)
S2359

>  <Synonyms> (6)
Cucoline, Kukoline, Coculine, Sabianine A

>  <Target> (6)
Others

>  <Form> (6)
Free Base

>  <URL> (6)
http://www.selleckchem.com/products/Sinomenine(Cucoline).html

>  <CAS Number> (6)
115-53-7

>  <ALogP> (6)
1.674

>  <HBA_Count> (6)
3

>  <HBD_Count> (6)
1

>  <Num_RotatableBonds> (6)
2

>  <Name> (6)
Sinomenine.cdx

$$$$
Synephrine.cdx
csChFnd80/05221715382D

 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
    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  3  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (7)
520

>  <Formula> (7)
C9H13NO2

>  <MolWeight> (7)
167.20502

>  <Item Name> (7)
Synephrine (Oxedrine)

>  <Catalog Number> (7)
S2362

>  <Synonyms> (7)
Oxedrine, p-Synephrine, Sympatol, Parasympatol, Sympaethamine

>  <Target> (7)
Androgen Receptor

>  <Form> (7)
Free Base

>  <URL> (7)
http://www.selleckchem.com/products/Synephrine(Oxedrine).html

>  <CAS Number> (7)
94-07-5

>  <ALogP> (7)
0.615

>  <HBA_Count> (7)
0

>  <HBD_Count> (7)
3

>  <Num_RotatableBonds> (7)
3

>  <Name> (7)
Synephrine.cdx

$$$$
Tangeretin.cdx
csChFnd80/05221715382D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.5605    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2516    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4640    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
  1 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 21  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (8)
521

>  <Formula> (8)
C20H20O7

>  <MolWeight> (8)
372.3686

>  <Item Name> (8)
Tangeretin (Tangeritin)

>  <Catalog Number> (8)
S2363

>  <Synonyms> (8)
Tangeritin, Ponkanetin, Pentamethoxyflavone

>  <Target> (8)
ROS

>  <Form> (8)
Free Base

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

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

>  <ALogP> (8)
3.054

>  <HBA_Count> (8)
7

>  <HBD_Count> (8)
0

>  <Num_RotatableBonds> (8)
6

>  <Name> (8)
Tangeretin.cdx

$$$$
Tanshinone IIA.cdx
csChFnd80/05221715382D

 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
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    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (9)
522

>  <Formula> (9)
C19H18O3

>  <MolWeight> (9)
294.34442

>  <Item Name> (9)
Tanshinone IIA (Tanshinone B)

>  <Catalog Number> (9)
S2365

>  <Synonyms> (9)
Tanshinone B, Tanshinone II

>  <Target> (9)
Lipase

>  <Form> (9)
Free Base

>  <URL> (9)
http://www.selleckchem.com/products/Tanshinone-IIA(Tanshinone-B).html

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

>  <ALogP> (9)
4.66

>  <HBA_Count> (9)
3

>  <HBD_Count> (9)
0

>  <Num_RotatableBonds> (9)
0

>  <Name> (9)
Tanshinone IIA.cdx

$$$$
Tetrahydropapaverine hydrochloride.cdx
csChFnd80/05221715382D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  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
    7.2704    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9035    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (10)
523

>  <Formula> (10)
C20H26ClNO4

>  <MolWeight> (10)
379.87774

>  <Item Name> (10)
Tetrahydropapaverine hydrochloride

>  <Catalog Number> (10)
S2367

>  <Synonyms> (10)
N/A

>  <Target> (10)
Hydroxylase

>  <Form> (10)
Hydrochloride

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

>  <CAS Number> (10)
6429-04-5

>  <ALogP> (10)
3.692

>  <HBA_Count> (10)
4

>  <HBD_Count> (10)
1

>  <Num_RotatableBonds> (10)
6

>  <Name> (10)
Tetrahydropapaverine hydrochloride.cdx

$$$$
Troxerutin.cdx
csChFnd80/05221715382D

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 13  9  1  0  0  0  0
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 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
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 45 40  1  0  0  0  0
 30 46  1  6  0  0  0
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 42 48  1  1  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> (11)
524

>  <Formula> (11)
C33H42O19

>  <MolWeight> (11)
742.67518

>  <Item Name> (11)
Troxerutin

>  <Catalog Number> (11)
S2369

>  <Synonyms> (11)
Trihydroxyethylrutin, Troxerutin

>  <Target> (11)
Thrombin

>  <Form> (11)
Free Base

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

>  <CAS Number> (11)
7085-55-4

>  <ALogP> (11)
-2.1

>  <HBA_Count> (11)
9

>  <HBD_Count> (11)
10

>  <Num_RotatableBonds> (11)
15

>  <Name> (11)
Troxerutin.cdx

$$$$
Ursolic acid.cdx
csChFnd80/05221715382D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (12)
525

>  <Formula> (12)
C30H48O3

>  <MolWeight> (12)
456.70032

>  <Item Name> (12)
Ursolic acid (Malol)

>  <Catalog Number> (12)
S2370

>  <Synonyms> (12)
Malol, Prunol, Urson

>  <Target> (12)
Others

>  <Form> (12)
Free Base

>  <URL> (12)
http://www.selleckchem.com/products/Ursolic-acid(Malol).html

>  <CAS Number> (12)
77-52-1

>  <ALogP> (12)
6.327

>  <HBA_Count> (12)
1

>  <HBD_Count> (12)
1

>  <Num_RotatableBonds> (12)
1

>  <Name> (12)
Ursolic acid.cdx

$$$$
Vanillylacetone.cdx
csChFnd80/05221715382D

 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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M  END
>  <Mol_ID> (13)
526

>  <Formula> (13)
C11H14O3

>  <MolWeight> (13)
194.22706

>  <Item Name> (13)
Vanillylacetone

>  <Catalog Number> (13)
S2371

>  <Synonyms> (13)
N/A

>  <Target> (13)
Others

>  <Form> (13)
Free Base

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

>  <CAS Number> (13)
122-48-5

>  <ALogP> (13)
1.792

>  <HBA_Count> (13)
2

>  <HBD_Count> (13)
1

>  <Num_RotatableBonds> (13)
4

>  <Name> (13)
Vanillylacetone.cdx

$$$$
Xanthone.cdx
csChFnd80/05221715382D

 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
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    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
 10 15  2  0  0  0  0
M  END
>  <Mol_ID> (14)
527

>  <Formula> (14)
C13H8O2

>  <MolWeight> (14)
196.20142

>  <Item Name> (14)
Xanthone (Genicide)

>  <Catalog Number> (14)
S2372

>  <Synonyms> (14)
Genicide, Benzophenone oxide, Diphenylene ketone oxide

>  <Target> (14)
Others

>  <Form> (14)
Free Base

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

>  <CAS Number> (14)
90-47-1

>  <ALogP> (14)
2.964

>  <HBA_Count> (14)
2

>  <HBD_Count> (14)
0

>  <Num_RotatableBonds> (14)
0

>  <Name> (14)
Xanthone.cdx

$$$$
Yohimbine hydrochloride.cdx
csChFnd80/05221715382D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.4388    4.7859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8773    1.6169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8874    0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  3  1  0  0  0  0
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 15 24  1  6  0  0  0
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 18 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (15)
528

>  <Formula> (15)
C21H27ClN2O3

>  <MolWeight> (15)
390.90368

>  <Item Name> (15)
Yohimbine hydrochloride (Antagonil)

>  <Catalog Number> (15)
S2373

>  <Synonyms> (15)
Antagonil, Yohimbe, Aphrodine hydrochloride, Yohimbine monohydrochloride

>  <Target> (15)
NULL

>  <Form> (15)
Hydrochloride

>  <URL> (15)
http://www.selleckchem.com/products/Yohimbine-hydrochloride(Antagonil).html

>  <CAS Number> (15)
65-19-0

>  <ALogP> (15)
3.204

>  <HBA_Count> (15)
2

>  <HBD_Count> (15)
2

>  <Num_RotatableBonds> (15)
2

>  <Name> (15)
Yohimbine hydrochloride.cdx

$$$$
5-HTP.cdx
csChFnd80/05221715382D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9598    7.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2579    6.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0975    4.6062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (16)
529

>  <Formula> (16)
C11H12N2O3

>  <MolWeight> (16)
220.22458

>  <Item Name> (16)
5-hydroxytryptophan (5-HTP)

>  <Catalog Number> (16)
S2374

>  <Synonyms> (16)
N/A

>  <Target> (16)
Others

>  <Form> (16)
Free Base

>  <URL> (16)
http://www.selleckchem.com/products/5-hydroxytryptophan(5-HTP).html

>  <CAS Number> (16)
56-69-9

>  <ALogP> (16)
-1.554

>  <HBA_Count> (16)
1

>  <HBD_Count> (16)
3

>  <Num_RotatableBonds> (16)
3

>  <Name> (16)
5-HTP.cdx

$$$$
Aloin.cdx
csChFnd80/05221715382D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.6903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8497    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16  9  1  0  0  0  0
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 17 18  2  0  0  0  0
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 26 27  1  0  0  0  0
 16 28  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> (17)
530

>  <Formula> (17)
C21H22O9

>  <MolWeight> (17)
418.39398

>  <Item Name> (17)
Aloin (Barbaloin)

>  <Catalog Number> (17)
S2375

>  <Synonyms> (17)
Barbaloin

>  <Target> (17)
Tyrosinase

>  <Form> (17)
Free Base

>  <URL> (17)
http://www.selleckchem.com/products/Aloin(Barbaloin).html

>  <CAS Number> (17)
1415-73-2

>  <ALogP> (17)
-0.404

>  <HBA_Count> (17)
2

>  <HBD_Count> (17)
7

>  <Num_RotatableBonds> (17)
3

>  <Name> (17)
Aloin.cdx

$$$$
Biochanin A.cdx
csChFnd80/05221715382D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    2.7976    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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 19 20  1  0  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (18)
532

>  <Formula> (18)
C16H12O5

>  <MolWeight> (18)
284.26348

>  <Item Name> (18)
Biochanin A (4-Methylgenistein)

>  <Catalog Number> (18)
S2377

>  <Synonyms> (18)
4-Methylgenistein

>  <Target> (18)
FAAH

>  <Form> (18)
Free Base

>  <URL> (18)
http://www.selleckchem.com/products/Biochanin-A(4-Methylgenistein).html

>  <CAS Number> (18)
491-80-5

>  <ALogP> (18)
2.366

>  <HBA_Count> (18)
3

>  <HBD_Count> (18)
2

>  <Num_RotatableBonds> (18)
2

>  <Name> (18)
Biochanin A.cdx

$$$$
Dioscin.cdx
csChFnd80/05221715382D

 69 77  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (19)
533

>  <Formula> (19)
C45H72O16

>  <MolWeight> (19)
869.04358

>  <Item Name> (19)
Dioscin (Collettiside III)

>  <Catalog Number> (19)
S2379

>  <Synonyms> (19)
Collettiside III, CCRIS 4123

>  <Target> (19)
Others

>  <Form> (19)
Free Base

>  <URL> (19)
http://www.selleckchem.com/products/Dioscin(Collettiside-III).html

>  <CAS Number> (19)
19057-60-4

>  <ALogP> (19)
1.169

>  <HBA_Count> (19)
8

>  <HBD_Count> (19)
8

>  <Num_RotatableBonds> (19)
7

>  <Name> (19)
Dioscin.cdx

$$$$
Diosmetin.cdx
csChFnd80/05221715382D

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M  END
>  <Mol_ID> (20)
534

>  <Formula> (20)
C16H12O6

>  <MolWeight> (20)
300.26288

>  <Item Name> (20)
Diosmetin (Luteolin 4-methyl ether)

>  <Catalog Number> (20)
S2380

>  <Synonyms> (20)
Luteolin 4-methyl ether

>  <Target> (20)
P450 (e.g. CYP17)

>  <Form> (20)
Free Base

>  <URL> (20)
http://www.selleckchem.com/products/Diosmetin(Luteolin-4-methyl-ether).html

>  <CAS Number> (20)
520-34-3

>  <ALogP> (20)
2.394

>  <HBA_Count> (20)
3

>  <HBD_Count> (20)
3

>  <Num_RotatableBonds> (20)
2

>  <Name> (20)
Diosmetin.cdx

$$$$
D-Mannitol.cdx
csChFnd80/05221715382D

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M  END
>  <Mol_ID> (21)
535

>  <Formula> (21)
C6H14O6

>  <MolWeight> (21)
182.17176

>  <Item Name> (21)
D-Mannitol (Osmitrol)

>  <Catalog Number> (21)
S2381

>  <Synonyms> (21)
Mannitol, Osmitrol, Osmofundin

>  <Target> (21)
Others

>  <Form> (21)
Free Base

>  <URL> (21)
http://www.selleckchem.com/products/D-Mannitol(Osmitrol).html

>  <CAS Number> (21)
69-65-8

>  <ALogP> (21)
-2.941

>  <HBA_Count> (21)
0

>  <HBD_Count> (21)
6

>  <Num_RotatableBonds> (21)
5

>  <Name> (21)
D-Mannitol.cdx

$$$$
Gastrodin.cdx
csChFnd80/05221715382D

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M  END
>  <Mol_ID> (22)
536

>  <Formula> (22)
C13H18O7

>  <MolWeight> (22)
286.27782

>  <Item Name> (22)
Gastrodin (Gastrodine)

>  <Catalog Number> (22)
S2383

>  <Synonyms> (22)
Gastrodine

>  <Target> (22)
Others

>  <Form> (22)
Free Base

>  <URL> (22)
http://www.selleckchem.com/products/Gastrodin(Gastrodine).html

>  <CAS Number> (22)
62499-27-8

>  <ALogP> (22)
-0.947

>  <HBA_Count> (22)
2

>  <HBD_Count> (22)
5

>  <Num_RotatableBonds> (22)
4

>  <Name> (22)
Gastrodin.cdx

$$$$
Hematoxylin.cdx
csChFnd80/05221715382D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (23)
537

>  <Formula> (23)
C16H14O6

>  <MolWeight> (23)
302.27876

>  <Item Name> (23)
Hematoxylin (Hydroxybrazilin)

>  <Catalog Number> (23)
S2384

>  <Synonyms> (23)
Hydroxybrazilin, Natural Black 1

>  <Target> (23)
Others

>  <Form> (23)
Free Base

>  <URL> (23)
http://www.selleckchem.com/products/Hematoxylin(Hydroxybrazilin).html

>  <CAS Number> (23)
517-28-2

>  <ALogP> (23)
1.691

>  <HBA_Count> (23)
1

>  <HBD_Count> (23)
4

>  <Num_RotatableBonds> (23)
0

>  <Name> (23)
Hematoxylin.cdx

$$$$
Hordenine.cdx
csChFnd80/05221715382D

 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
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  2 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (24)
538

>  <Formula> (24)
C10H15NO

>  <MolWeight> (24)
165.2322

>  <Item Name> (24)
Hordenine

>  <Catalog Number> (24)
S2385

>  <Synonyms> (24)
N,N-dimethyl-4-hydroxyphenylethylamine

>  <Target> (24)
Antifection

>  <Form> (24)
Free Base

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

>  <CAS Number> (24)
539-15-1

>  <ALogP> (24)
1.982

>  <HBA_Count> (24)
0

>  <HBD_Count> (24)
1

>  <Num_RotatableBonds> (24)
3

>  <Name> (24)
Hordenine.cdx

$$$$
Indirubin.cdx
csChFnd80/05221715382D

 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
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M  END
>  <Mol_ID> (25)
539

>  <Formula> (25)
C16H10N2O2

>  <MolWeight> (25)
262.2628

>  <Item Name> (25)
Indirubin

>  <Catalog Number> (25)
S2386

>  <Synonyms> (25)
N/A

>  <Target> (25)
GSK-3

>  <Form> (25)
Free Base

>  <URL> (25)
http://www.selleckchem.com/products/Indirubin.html

>  <CAS Number> (25)
479-41-4

>  <ALogP> (25)
1.876

>  <HBA_Count> (25)
2

>  <HBD_Count> (25)
2

>  <Num_RotatableBonds> (25)
0

>  <Name> (25)
Indirubin.cdx

$$$$
L-carnitine.cdx
csChFnd80/05221715382D

 11 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (26)
540

>  <Formula> (26)
C7H15NO3

>  <MolWeight> (26)
161.1989

>  <Item Name> (26)
L-carnitine (Levocarnitine)

>  <Catalog Number> (26)
S2388

>  <Synonyms> (26)
Levocarnitine, Carnitor, vitamin BT, Karnitin

>  <Target> (26)
Others

>  <Form> (26)
quaternary-N  salt

>  <URL> (26)
http://www.selleckchem.com/products/L-carnitine(Levocarnitine).html

>  <CAS Number> (26)
541-15-1

>  <ALogP> (26)
-3.29

>  <HBA_Count> (26)
0

>  <HBD_Count> (26)
1

>  <Num_RotatableBonds> (26)
4

>  <Name> (26)
L-carnitine.cdx

$$$$
Naringin Dihydrochalcone.cdx
csChFnd80/05221715382D

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M  END
>  <Mol_ID> (27)
541

>  <Formula> (27)
C27H34O14

>  <MolWeight> (27)
582.55046

>  <Item Name> (27)
Naringin Dihydrochalcone (Naringin DC)

>  <Catalog Number> (27)
S2389

>  <Synonyms> (27)
Naringin DC

>  <Target> (27)
Phospholipase (e.g. PLA)

>  <Form> (27)
Free Base

>  <URL> (27)
http://www.selleckchem.com/products/Naringin-Dihydrochalcone(Naringin-DC).html

>  <CAS Number> (27)
18916-17-1

>  <ALogP> (27)
-0.032

>  <HBA_Count> (27)
5

>  <HBD_Count> (27)
9

>  <Num_RotatableBonds> (27)
9

>  <Name> (27)
Naringin Dihydrochalcone.cdx

$$$$
Polydatin.cdx
csChFnd80/05221715382D

 28 30  0  0  0  0  0  0  0  0999 V2000
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    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
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   13.3115    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5240    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0991    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  6  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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  2 25  1  1  0  0  0
  1 26  1  6  0  0  0
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M  END
>  <Mol_ID> (28)
542

>  <Formula> (28)
C20H22O8

>  <MolWeight> (28)
390.38388

>  <Item Name> (28)
Polydatin(Piceid)

>  <Catalog Number> (28)
S2390

>  <Synonyms> (28)
Piceid, 3,4,5-Tsg, 3,4,5-Trihydroxystilbene-3-beta-monoglucoside

>  <Target> (28)
Phospholipase (e.g. PLA)

>  <Form> (28)
Free Base

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

>  <CAS Number> (28)
65914-17-2

>  <ALogP> (28)
1.16

>  <HBA_Count> (28)
2

>  <HBD_Count> (28)
6

>  <Num_RotatableBonds> (28)
5

>  <Name> (28)
Polydatin.cdx

$$$$
Quercetin.cdx
csChFnd80/05221715382D

 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    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    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  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
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 20 15  1  0  0  0  0
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 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (29)
543

>  <Formula> (29)
C15H10O7

>  <MolWeight> (29)
302.2357

>  <Item Name> (29)
Quercetin (Sophoretin)

>  <Catalog Number> (29)
S2391

>  <Synonyms> (29)
Meletin, Quercetine

>  <Target> (29)
PI3K, PKC, Src, Sirtuin

>  <Form> (29)
Free Base

>  <URL> (29)
http://www.selleckchem.com/products/Quercetin(Sophoretin).html

>  <CAS Number> (29)
117-39-5

>  <ALogP> (29)
1.63

>  <HBA_Count> (29)
2

>  <HBD_Count> (29)
5

>  <Num_RotatableBonds> (29)
1

>  <Name> (29)
Quercetin.cdx

$$$$
Sesamin.cdx
csChFnd80/05221715382D

 28 33  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0786    4.1670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.1691    5.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5944    7.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4618    8.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1828    7.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7270    5.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    6.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9638    7.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
 10  5  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 13 15  1  0  0  0  0
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 17 14  1  0  0  0  0
 14 18  1  6  0  0  0
 13 19  1  6  0  0  0
 15 20  1  6  0  0  0
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 25 20  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (30)
544

>  <Formula> (30)
C20H18O6

>  <MolWeight> (30)
354.35332

>  <Item Name> (30)
Sesamin (Fagarol)

>  <Catalog Number> (30)
S2392

>  <Synonyms> (30)
Fagarol, Sezamin

>  <Target> (30)
Others

>  <Form> (30)
Free Base

>  <URL> (30)
http://www.selleckchem.com/products/Sesamin(Fagarol).html

>  <CAS Number> (30)
607-80-7

>  <ALogP> (30)
2.237

>  <HBA_Count> (30)
6

>  <HBD_Count> (30)
0

>  <Num_RotatableBonds> (30)
2

>  <Name> (30)
Sesamin.cdx

$$$$
Sorbitol.cdx
csChFnd80/05221715382D

 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
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    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
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  4  5  1  0  0  0  0
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  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> (31)
545

>  <Formula> (31)
C6H14O6

>  <MolWeight> (31)
182.17176

>  <Item Name> (31)
Sorbitol (Glucitol)

>  <Catalog Number> (31)
S2393

>  <Synonyms> (31)
Glucitol

>  <Target> (31)
Others

>  <Form> (31)
Free Base

>  <URL> (31)
http://www.selleckchem.com/products/Sorbitol(Glucitol).html

>  <CAS Number> (31)
50-70-4

>  <ALogP> (31)
-2.941

>  <HBA_Count> (31)
0

>  <HBD_Count> (31)
6

>  <Num_RotatableBonds> (31)
5

>  <Name> (31)
Sorbitol.cdx

$$$$
Naringenin.cdx
csChFnd80/05221715382D

 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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 10  5  1  0  0  0  0
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 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (32)
546

>  <Formula> (32)
C15H12O5

>  <MolWeight> (32)
272.25278

>  <Item Name> (32)
Naringenin

>  <Catalog Number> (32)
S2394

>  <Synonyms> (32)
N/A

>  <Target> (32)
P450

>  <Form> (32)
Free Base

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

>  <CAS Number> (32)
480-41-1

>  <ALogP> (32)
2.373

>  <HBA_Count> (32)
2

>  <HBD_Count> (32)
3

>  <Num_RotatableBonds> (32)
1

>  <Name> (32)
Naringenin.cdx

$$$$
Salidroside.cdx
csChFnd80/05221715382D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4 20  1  6  0  0  0
  7 21  1  0  0  0  0
M  END
>  <Mol_ID> (33)
547

>  <Formula> (33)
C14H20O7

>  <MolWeight> (33)
300.3044

>  <Item Name> (33)
Salidroside (Rhodioloside)

>  <Catalog Number> (33)
S2396

>  <Synonyms> (33)
Rhodioloside

>  <Target> (33)
Others

>  <Form> (33)
Free Base

>  <URL> (33)
http://www.selleckchem.com/products/Salidroside-Rhodioloside.html

>  <CAS Number> (33)
10338-51-9

>  <ALogP> (33)
-0.443

>  <HBA_Count> (33)
2

>  <HBD_Count> (33)
5

>  <Num_RotatableBonds> (33)
5

>  <Name> (33)
Salidroside.cdx

$$$$
Palmatine hydrochloride.cdx
csChFnd80/05221715382D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
  2 19  1  0  0  0  0
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 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (34)
548

>  <Formula> (34)
C21H22ClNO4

>  <MolWeight> (34)
387.85668

>  <Item Name> (34)
Palmatine chloride

>  <Catalog Number> (34)
S2397

>  <Synonyms> (34)
Palmatine hydrochloride

>  <Target> (34)
Others

>  <Form> (34)
Chloride

>  <URL> (34)
http://www.selleckchem.com/products/Palmatine-chloride.html

>  <CAS Number> (34)
10605-02-4

>  <ALogP> (34)
1.488

>  <HBA_Count> (34)
4

>  <HBD_Count> (34)
0

>  <Num_RotatableBonds> (34)
4

>  <Name> (34)
Palmatine hydrochloride.cdx

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/05221715382D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
>  <Mol_ID> (35)
606

>  <Formula> (35)
C22H18O11

>  <MolWeight> (35)
458.37172

>  <Item Name> (35)
(-)-Epigallocatechin gallate

>  <Catalog Number> (35)
S2250

>  <Synonyms> (35)
EGCG

>  <Target> (35)
DNA Methyltransferase,HER2,Telomerase,EGFR

>  <Form> (35)
Free Base

>  <URL> (35)
http://www.selleckchem.com/products/(-)-Epigallocatechin-gallate.html

>  <CAS Number> (35)
989-51-5

>  <ALogP> (35)
3.097

>  <HBA_Count> (35)
3

>  <HBD_Count> (35)
8

>  <Num_RotatableBonds> (35)
4

>  <Name> (35)
(-)-Epigallocatechin gallate.cdx

$$$$
(+)-Usniacin.cdx
csChFnd80/05221715382D

 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> (36)
607

>  <Formula> (36)
C18H16O7

>  <MolWeight> (36)
344.31544

>  <Item Name> (36)
(+)-Usniacin (D-Usnic acid)

>  <Catalog Number> (36)
S2252

>  <Synonyms> (36)
D-Usnic acid

>  <Target> (36)
Others

>  <Form> (36)
Free Base

>  <URL> (36)
http://www.selleckchem.com/products/(+)-Usniacin(D-Usnic-acid).html

>  <CAS Number> (36)
7562-61-0

>  <ALogP> (36)
1.087

>  <HBA_Count> (36)
4

>  <HBD_Count> (36)
3

>  <Num_RotatableBonds> (36)
2

>  <Name> (36)
(+)-Usniacin.cdx

$$$$
3-Indolebutyric acid.cdx
csChFnd80/05221715382D

 15 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (37)
608

>  <Formula> (37)
C12H13NO2

>  <MolWeight> (37)
203.23712

>  <Item Name> (37)
3-Indolebutyric acid (IBA)

>  <Catalog Number> (37)
S2253

>  <Synonyms> (37)
IBA

>  <Target> (37)
Others

>  <Form> (37)
Free Base

>  <URL> (37)
http://www.selleckchem.com/products/3-Indolebutyric-acid(IBA).html

>  <CAS Number> (37)
133-32-4

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$$$$
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4-MU

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Free Base

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90-33-5

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4-Methylumbelliferone.cdx

$$$$
AESCULIN.cdx
csChFnd80/05221715382D

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610

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C15H16O9

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340.28214

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Aesculin (Esculin)

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S2258

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Esculin

>  <Target> (39)
Others

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Free Base

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http://www.selleckchem.com/products/Aesculin(Esculin).html

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531-75-9

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5

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AESCULIN.cdx

$$$$
Amygdalin.cdx
csChFnd80/05221715382D

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611

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C20H27NO11

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Amygdalin

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S2260

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>  <Target> (40)
Others

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Free Base

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Amygdalin.cdx

$$$$
Andrographolide.cdx
csChFnd80/05221715382D

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>  <Mol_ID> (41)
612

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S2261

>  <Synonyms> (41)
N/A

>  <Target> (41)
NF-¦ÊB

>  <Form> (41)
Free Base

>  <URL> (41)
http://www.selleckchem.com/products/Andrographolide.html

>  <CAS Number> (41)
5508-58-7

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>  <Name> (41)
Andrographolide.cdx

$$$$
Apigenin.cdx
csChFnd80/05221715382D

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>  <Mol_ID> (42)
613

>  <Formula> (42)
C15H10O5

>  <MolWeight> (42)
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>  <Item Name> (42)
Apigenin

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S2262

>  <Synonyms> (42)
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>  <Target> (42)
P450

>  <Form> (42)
Free Base

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520-36-5

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$$$$
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csChFnd80/05221715382D

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C12H16O7

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S2263

>  <Synonyms> (43)
Uva, Ursi, p-Arbutin, Hydroquinone ¦Â-D-glucopyranoside

>  <Target> (43)
Estrogen/progestogen Receptor

>  <Form> (43)
Free Base

>  <URL> (43)
http://www.selleckchem.com/products/Arbutin(Uva,-p-Arbutin).html

>  <CAS Number> (43)
497-76-7

>  <ALogP> (43)
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Arbutin.cdx

$$$$
Ipriflavone.cdx
csChFnd80/05221715382D

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615

>  <Formula> (44)
C18H16O3

>  <MolWeight> (44)
280.31784

>  <Item Name> (44)
Ipriflavone

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S2422

>  <Synonyms> (44)
N/A

>  <Target> (44)
Others

>  <Form> (44)
Free Base

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

>  <CAS Number> (44)
35212-22-7

>  <ALogP> (44)
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0

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3

>  <Name> (44)
Ipriflavone.cdx

$$$$
Asiatic acid.cdx
csChFnd80/05221715382D

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>  <Mol_ID> (45)
616

>  <Formula> (45)
C30H48O5

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>  <Item Name> (45)
Asiatic acid

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S2266

>  <Synonyms> (45)
N/A

>  <Target> (45)
p38 MAPK

>  <Form> (45)
Free Base

>  <URL> (45)
http://www.selleckchem.com/products/Asiatic-acid.html

>  <CAS Number> (45)
464-92-6

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Asiatic acid.cdx

$$$$
Baicalein.cdx
csChFnd80/05221715382D

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C15H10O5

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P450

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Free Base

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>  <CAS Number> (46)
491-67-8

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>  <Name> (46)
Baicalein.cdx

$$$$
Baicalin.cdx
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  1  2  1  0  0  0  0
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 14  9  1  0  0  0  0
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 18 13  1  0  0  0  0
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 18 26  2  0  0  0  0
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  6 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (47)
620

>  <Formula> (47)
C21H18O11

>  <MolWeight> (47)
446.36102

>  <Item Name> (47)
Baicalin

>  <Catalog Number> (47)
S2269

>  <Synonyms> (47)
N/A

>  <Target> (47)
GABA Receptor

>  <Form> (47)
Free Base

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

>  <CAS Number> (47)
21967-41-9

>  <ALogP> (47)
0.608

>  <HBA_Count> (47)
5

>  <HBD_Count> (47)
5

>  <Num_RotatableBonds> (47)
4

>  <Name> (47)
Baicalin.cdx

$$$$
Bengenin.cdx
csChFnd80/05221715382D

 25 27  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
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    4.8455    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  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
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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
  2 15  1  6  0  0  0
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  1 17  1  1  0  0  0
  3 18  1  1  0  0  0
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 17 20  1  0  0  0  0
  8 21  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
>  <Mol_ID> (48)
623

>  <Formula> (48)
C14H16O9

>  <MolWeight> (48)
328.27144

>  <Item Name> (48)
Bergenin (Cuscutin)

>  <Catalog Number> (48)
S2270

>  <Synonyms> (48)
Cuscutin

>  <Target> (48)
Others

>  <Form> (48)
Free Base

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

>  <CAS Number> (48)
477-90-7

>  <ALogP> (48)
-0.849

>  <HBA_Count> (48)
4

>  <HBD_Count> (48)
5

>  <Num_RotatableBonds> (48)
2

>  <Name> (48)
Bengenin.cdx

$$$$
Berberine  Hydrochloride.cdx
csChFnd80/05221715382D

 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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    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1662    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6214    0.0802    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 18 14  1  0  0  0  0
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 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (49)
624

>  <Formula> (49)
C20H18ClNO4

>  <MolWeight> (49)
371.81422

>  <Item Name> (49)
Berberine chloride

>  <Catalog Number> (49)
S2271

>  <Synonyms> (49)
N/A

>  <Target> (49)
Antifection

>  <Form> (49)
chloride

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

>  <CAS Number> (49)
633-65-8

>  <ALogP> (49)
1.289

>  <HBA_Count> (49)
4

>  <HBD_Count> (49)
0

>  <Num_RotatableBonds> (49)
2

>  <Name> (49)
Berberine  Hydrochloride.cdx

$$$$
Bilobalide.cdx
csChFnd80/05221715382D

 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
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    6.4551    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1247    5.9586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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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
  4  5  1  0  0  0  0
  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
  5 11  1  6  0  0  0
  3 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  6  0  0  0
 13 15  2  0  0  0  0
  2 16  2  0  0  0  0
 10 17  2  0  0  0  0
  9 18  1  6  0  0  0
  8 19  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  5 23  1  1  0  0  0
  8 24  1  1  0  0  0
  6 25  1  1  0  0  0
M  END
>  <Mol_ID> (50)
625

>  <Formula> (50)
C15H18O8

>  <MolWeight> (50)
326.29862

>  <Item Name> (50)
Bilobalide

>  <Catalog Number> (50)
S2276

>  <Synonyms> (50)
N/A

>  <Target> (50)
Others

>  <Form> (50)
Free Base

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

>  <CAS Number> (50)
33570-04-6

>  <ALogP> (50)
-0.641

>  <HBA_Count> (50)
6

>  <HBD_Count> (50)
1

>  <Num_RotatableBonds> (50)
1

>  <Name> (50)
Bilobalide.cdx

$$$$
Caffeic acid.cdx
csChFnd80/05221715382D

 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
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    4.8582    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
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 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> (51)
626

>  <Formula> (51)
C9H8O4

>  <MolWeight> (51)
180.15742

>  <Item Name> (51)
Caffeic acid

>  <Catalog Number> (51)
S2277

>  <Synonyms> (51)
N/A

>  <Target> (51)
Others

>  <Form> (51)
Free Base

>  <URL> (51)
http://www.selleckchem.com/products/Caffeic-acid.html

>  <CAS Number> (51)
331-39-5

>  <ALogP> (51)
1.443

>  <HBA_Count> (51)
1

>  <HBD_Count> (51)
2

>  <Num_RotatableBonds> (51)
2

>  <Name> (51)
Caffeic acid.cdx

$$$$
Chlorogenic acid.cdx
csChFnd80/05221715382D

 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
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>  <Mol_ID> (52)
627

>  <Formula> (52)
C16H18O9

>  <MolWeight> (52)
354.30872

>  <Item Name> (52)
Chlorogenic acid

>  <Catalog Number> (52)
S2280

>  <Synonyms> (52)
N/A

>  <Target> (52)
Others

>  <Form> (52)
Free Base

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

>  <CAS Number> (52)
327-97-9

>  <ALogP> (52)
-0.34

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Chlorogenic acid.cdx

$$$$
Chrysin.cdx
csChFnd80/05221715382D

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>  <Mol_ID> (53)
628

>  <Formula> (53)
C15H10O4

>  <MolWeight> (53)
254.2375

>  <Item Name> (53)
Chrysin

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S2281

>  <Synonyms> (53)
N/A

>  <Target> (53)
Others

>  <Form> (53)
Free Base

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

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480-40-0

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2.652

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2

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1

>  <Name> (53)
Chrysin.cdx

$$$$
Cinchonidine.cdx
csChFnd80/05221715382D

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M  END
>  <Mol_ID> (54)
629

>  <Formula> (54)
C19H22N2O

>  <MolWeight> (54)
294.39078

>  <Item Name> (54)
Cinchonidine

>  <Catalog Number> (54)
S2282

>  <Synonyms> (54)
N/A

>  <Target> (54)
Antifection

>  <Form> (54)
Free Base

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

>  <CAS Number> (54)
485-71-2

>  <ALogP> (54)
2.75

>  <HBA_Count> (54)
1

>  <HBD_Count> (54)
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>  <Name> (54)
Cinchonidine.cdx

$$$$
Cryptotanshinone.cdx
csChFnd80/05221715382D

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>  <Mol_ID> (55)
630

>  <Formula> (55)
C19H20O3

>  <MolWeight> (55)
296.3603

>  <Item Name> (55)
Cryptotanshinone

>  <Catalog Number> (55)
S2285

>  <Synonyms> (55)
N/A

>  <Target> (55)
STAT

>  <Form> (55)
Free Base

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

>  <CAS Number> (55)
35825-57-1

>  <ALogP> (55)
3.761

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3

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>  <Name> (55)
Cryptotanshinone.cdx

$$$$
Cyclosporin A.cdx
csChFnd80/05221715382D

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M  END
>  <Mol_ID> (56)
632

>  <Formula> (56)
C62H111N11O12

>  <MolWeight> (56)
1202.61124

>  <Item Name> (56)
Cyclosporin A (Cyclosporine A)

>  <Catalog Number> (56)
S2286

>  <Synonyms> (56)
Cyclosporine A

>  <Target> (56)
phosphatase

>  <Form> (56)
Free Base

>  <URL> (56)
http://www.selleckchem.com/products/Cyclosporin-A(Cyclosporine-A).html

>  <CAS Number> (56)
59865-13-3

>  <ALogP> (56)
4.333

>  <HBA_Count> (56)
11

>  <HBD_Count> (56)
5

>  <Num_RotatableBonds> (56)
15

>  <Name> (56)
Cyclosporin A.cdx

$$$$
Cytisine.cdx
csChFnd80/05221715382D

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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (57)
633

>  <Formula> (57)
C11H14N2O

>  <MolWeight> (57)
190.24166

>  <Item Name> (57)
Cytisine (Baphitoxine, Sophorine)

>  <Catalog Number> (57)
S2287

>  <Synonyms> (57)
Baphitoxine, Sophorine

>  <Target> (57)
AChR

>  <Form> (57)
Free Base

>  <URL> (57)
http://www.selleckchem.com/products/Cytisine(Baphitoxine,-Sophorine).html

>  <CAS Number> (57)
485-35-8

>  <ALogP> (57)
-0.338

>  <HBA_Count> (57)
1

>  <HBD_Count> (57)
1

>  <Num_RotatableBonds> (57)
0

>  <Name> (57)
Cytisine.cdx

$$$$
DL-Carnitine hydrochloride.cdx
csChFnd80/05221715382D

 12 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (58)
634

>  <Formula> (58)
C7H16ClNO3

>  <MolWeight> (58)
197.65984

>  <Item Name> (58)
DL-Carnitine hydrochloride

>  <Catalog Number> (58)
S2293

>  <Synonyms> (58)
N/A

>  <Target> (58)
Others

>  <Form> (58)
Hydrochloride

>  <URL> (58)
http://www.selleckchem.com/products/DL-Carnitine-hydrochloride.html

>  <CAS Number> (58)
461-05-2

>  <ALogP> (58)
-4.49

>  <HBA_Count> (58)
1

>  <HBD_Count> (58)
1

>  <Num_RotatableBonds> (58)
4

>  <Name> (58)
DL-Carnitine hydrochloride.cdx

$$$$
Emodin.cdx
csChFnd80/05221715382D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (59)
635

>  <Formula> (59)
C15H10O5

>  <MolWeight> (59)
270.2369

>  <Item Name> (59)
Emodin

>  <Catalog Number> (59)
S2295

>  <Synonyms> (59)
N/A

>  <Target> (59)
Dehydrogenase

>  <Form> (59)
Free Base

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

>  <CAS Number> (59)
518-82-1

>  <ALogP> (59)
2.568

>  <HBA_Count> (59)
2

>  <HBD_Count> (59)
3

>  <Num_RotatableBonds> (59)
0

>  <Name> (59)
Emodin.cdx

$$$$
Enoxolone.cdx
csChFnd80/05221715382D

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M  END
>  <Mol_ID> (60)
636

>  <Formula> (60)
C30H46O4

>  <MolWeight> (60)
470.68384

>  <Item Name> (60)
Enoxolone (Glycyrrhetin)

>  <Catalog Number> (60)
S2296

>  <Synonyms> (60)
Glycyrrhetin, Uralenic acid

>  <Target> (60)
Dehydrogenase

>  <Form> (60)
Free Base

>  <URL> (60)
http://www.selleckchem.com/products/Enoxolone(Glycyrrhetin).html

>  <CAS Number> (60)
471-53-4

>  <ALogP> (60)
5.656

>  <HBA_Count> (60)
2

>  <HBD_Count> (60)
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>  <Num_RotatableBonds> (60)
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>  <Name> (60)
Enoxolone.cdx

$$$$
10-Hydroxycamptothecin.cdx
csChFnd80/05221715382D

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M  END
>  <Mol_ID> (61)
637

>  <Formula> (61)
C20H16N2O5

>  <MolWeight> (61)
364.35144

>  <Item Name> (61)
10-Hydroxycamptothecin

>  <Catalog Number> (61)
S2423

>  <Synonyms> (61)
N/A

>  <Target> (61)
Topoisomerase

>  <Form> (61)
Free Base

>  <URL> (61)
http://www.selleckchem.com/products/10-hydroxycamptothecin.html

>  <CAS Number> (61)
19685-09-7

>  <ALogP> (61)
1.504

>  <HBA_Count> (61)
4

>  <HBD_Count> (61)
1

>  <Num_RotatableBonds> (61)
1

>  <Name> (61)
10-Hydroxycamptothecin.cdx

$$$$
Fisetin.cdx
csChFnd80/05221715382D

 21 23  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (62)
638

>  <Formula> (62)
C15H10O6

>  <MolWeight> (62)
286.2363

>  <Item Name> (62)
Fisetin (Fustel)

>  <Catalog Number> (62)
S2298

>  <Synonyms> (62)
Fustel, Viset

>  <Target> (62)
Sirtuin

>  <Form> (62)
Free Base

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

>  <CAS Number> (62)
528-48-3

>  <ALogP> (62)
1.872

>  <HBA_Count> (62)
2

>  <HBD_Count> (62)
4

>  <Num_RotatableBonds> (62)
1

>  <Name> (62)
Fisetin.cdx

$$$$
Formononetin.cdx
csChFnd80/05221715382D

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M  END
>  <Mol_ID> (63)
639

>  <Formula> (63)
C16H12O4

>  <MolWeight> (63)
268.26408

>  <Item Name> (63)
Formononetin (Formononetol)

>  <Catalog Number> (63)
S2299

>  <Synonyms> (63)
Biochanin B, Formononetol

>  <Target> (63)
Others

>  <Form> (63)
Free Base

>  <URL> (63)
http://www.selleckchem.com/products/Formononetin(Formononetol).html

>  <CAS Number> (63)
485-72-3

>  <ALogP> (63)
2.608

>  <HBA_Count> (63)
3

>  <HBD_Count> (63)
1

>  <Num_RotatableBonds> (63)
2

>  <Name> (63)
Formononetin.cdx

$$$$
Fumalic acid.cdx
csChFnd80/05221715382D

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>  <Mol_ID> (64)
640

>  <Formula> (64)
C10H10O4

>  <MolWeight> (64)
194.184

>  <Item Name> (64)
Fumalic acid (Ferulic acid)

>  <Catalog Number> (64)
S2300

>  <Synonyms> (64)
Ferulic acid

>  <Target> (64)
Others

>  <Form> (64)
Free Base

>  <URL> (64)
http://www.selleckchem.com/products/Fumalic-acid(Ferulic-acid).html

>  <CAS Number> (64)
1135-24-6

>  <ALogP> (64)
1.669

>  <HBA_Count> (64)
2

>  <HBD_Count> (64)
1

>  <Num_RotatableBonds> (64)
3

>  <Name> (64)
Fumalic acid.cdx

$$$$
Gramine.cdx
csChFnd80/05221715382D

 13 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (65)
641

>  <Formula> (65)
C11H14N2

>  <MolWeight> (65)
174.24226

>  <Item Name> (65)
Gramine

>  <Catalog Number> (65)
S2304

>  <Synonyms> (65)
N/A

>  <Target> (65)
Others

>  <Form> (65)
Free Base

>  <URL> (65)
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87-52-5

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2.197

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0

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>  <Name> (65)
Gramine.cdx

$$$$

csChFnd80/05221715382D

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M  END
>  <Mol_ID> (66)
642

>  <Formula> (66)
C47H80O17

>  <MolWeight> (66)
917.1279

>  <Item Name> (66)
Gynostemma Extract

>  <Catalog Number> (66)
S2306

>  <Synonyms> (66)
N/A

>  <Target> (66)
Others

>  <Form> (66)
Free Base

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

>  <CAS Number> (66)
80321-63-7

>  <ALogP> (66)
1.059

>  <HBA_Count> (66)
6

>  <HBD_Count> (66)
11

>  <Num_RotatableBonds> (66)
12

$$$$
Rotundine.cdx
csChFnd80/05221715382D

 27 30  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> (67)
643

>  <Formula> (67)
C21H25NO4

>  <MolWeight> (67)
355.4275

>  <Item Name> (67)
Rotundine

>  <Catalog Number> (67)
S2437

>  <Synonyms> (67)
N/A

>  <Target> (67)
Dopamine Receptor

>  <Form> (67)
Free Base

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

>  <CAS Number> (67)
483-14-7

>  <ALogP> (67)
3.599

>  <HBA_Count> (67)
4

>  <HBD_Count> (67)
0

>  <Num_RotatableBonds> (67)
4

>  <Name> (67)
Rotundine.cdx

$$$$
Hesperetin.cdx
csChFnd80/05221715382D

 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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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (68)
645

>  <Formula> (68)
C16H14O6

>  <MolWeight> (68)
302.27876

>  <Item Name> (68)
Hesperetin

>  <Catalog Number> (68)
S2308

>  <Synonyms> (68)
N/A

>  <Target> (68)
Histamine Receptor

>  <Form> (68)
Free Base

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

>  <CAS Number> (68)
520-33-2

>  <ALogP> (68)
2.357

>  <HBA_Count> (68)
3

>  <HBD_Count> (68)
3

>  <Num_RotatableBonds> (68)
2

>  <Name> (68)
Hesperetin.cdx

$$$$
Hesperidin.cdx
csChFnd80/05221715382D

 43 47  0  0  0  0  0  0  0  0999 V2000
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   10.9077    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    9.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7532    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1739   12.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   13.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
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  2  9  1  6  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
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 21 22  1  0  0  0  0
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 25 26  1  0  0  0  0
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 15 30  1  1  0  0  0
 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
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 35 28  1  0  0  0  0
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 27 39  2  0  0  0  0
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 23 43  1  0  0  0  0
M  END
>  <Mol_ID> (69)
646

>  <Formula> (69)
C28H34O15

>  <MolWeight> (69)
610.56056

>  <Item Name> (69)
Hesperidin

>  <Catalog Number> (69)
S2309

>  <Synonyms> (69)
N/A

>  <Target> (69)
NULL

>  <Form> (69)
Free Base

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

>  <CAS Number> (69)
520-26-3

>  <ALogP> (69)
-0.431

>  <HBA_Count> (69)
7

>  <HBD_Count> (69)
8

>  <Num_RotatableBonds> (69)
7

>  <Name> (69)
Hesperidin.cdx

$$$$
Honokiol.cdx
csChFnd80/05221715382D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2927    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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M  END
>  <Mol_ID> (70)
647

>  <Formula> (70)
C18H18O2

>  <MolWeight> (70)
266.33432

>  <Item Name> (70)
Honokiol

>  <Catalog Number> (70)
S2310

>  <Synonyms> (70)
N/A

>  <Target> (70)
Akt, MEK

>  <Form> (70)
Free Base

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

>  <CAS Number> (70)
35354-74-6

>  <ALogP> (70)
4.88

>  <HBA_Count> (70)
0

>  <HBD_Count> (70)
2

>  <Num_RotatableBonds> (70)
5

>  <Name> (70)
Honokiol.cdx

$$$$
Hyodeoxycholic acid.cdx
csChFnd80/05221715382D

 32 35  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  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6101    6.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8183    7.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0265    6.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8183    9.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  5 18  1  1  0  0  0
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 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
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 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 22 27  1  6  0  0  0
 22 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
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (71)
648

>  <Formula> (71)
C24H40O4

>  <MolWeight> (71)
392.572

>  <Item Name> (71)
Hyodeoxycholic acid (HDCA)

>  <Catalog Number> (71)
S2311

>  <Synonyms> (71)
3¦Á,6¦Á-Dihydroxy-5¦Â-cholan-24-oic acid, HDCA

>  <Target> (71)
Others

>  <Form> (71)
Free Base

>  <URL> (71)
http://www.selleckchem.com/products/Hyodeoxycholic-acid(HDCA).html

>  <CAS Number> (71)
83-49-8

>  <ALogP> (71)
4.014

>  <HBA_Count> (71)
1

>  <HBD_Count> (71)
2

>  <Num_RotatableBonds> (71)
4

>  <Name> (71)
Hyodeoxycholic acid.cdx

$$$$
Icariin.cdx
csChFnd80/05221715382D

 48 52  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.1202    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (72)
649

>  <Formula> (72)
C33H40O15

>  <MolWeight> (72)
676.6617

>  <Item Name> (72)
Icariin

>  <Catalog Number> (72)
S2312

>  <Synonyms> (72)
N/A

>  <Target> (72)
PDE

>  <Form> (72)
Free Base

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

>  <CAS Number> (72)
489-32-7

>  <ALogP> (72)
0.983

>  <HBA_Count> (72)
7

>  <HBD_Count> (72)
8

>  <Num_RotatableBonds> (72)
9

>  <Name> (72)
Icariin.cdx

$$$$
Indole-3-carbinol.cdx
csChFnd80/05221715382D

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M  END
>  <Mol_ID> (73)
650

>  <Formula> (73)
C9H9NO

>  <MolWeight> (73)
147.17386

>  <Item Name> (73)
Indole-3-carbinol

>  <Catalog Number> (73)
S2313

>  <Synonyms> (73)
N/A

>  <Target> (73)
NF-¦ÊB

>  <Form> (73)
Free Base

>  <URL> (73)
http://www.selleckchem.com/products/Indole-3-carbinol.html

>  <CAS Number> (73)
700-06-1

>  <ALogP> (73)
1.518

>  <HBA_Count> (73)
0

>  <HBD_Count> (73)
2

>  <Num_RotatableBonds> (73)
1

>  <Name> (73)
Indole-3-carbinol.cdx

$$$$
Kaempferol.cdx
csChFnd80/05221715382D

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M  END
>  <Mol_ID> (74)
651

>  <Formula> (74)
C15H10O6

>  <MolWeight> (74)
286.2363

>  <Item Name> (74)
Kaempferol

>  <Catalog Number> (74)
S2314

>  <Synonyms> (74)
N/A

>  <Target> (74)
Others

>  <Form> (74)
Free Base

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

>  <CAS Number> (74)
520-18-3

>  <ALogP> (74)
1.872

>  <HBA_Count> (74)
2

>  <HBD_Count> (74)
4

>  <Num_RotatableBonds> (74)
1

>  <Name> (74)
Kaempferol.cdx

$$$$
Kinetin.cdx
csChFnd80/05221715382D

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>  <Mol_ID> (75)
652

>  <Formula> (75)
C10H9N5O

>  <MolWeight> (75)
215.21136

>  <Item Name> (75)
Kinetin (6-Furfuryladenine)

>  <Catalog Number> (75)
S2316

>  <Synonyms> (75)
6-Furfuryladenine, N6-Furfuryladenine, 6-Furfurylaminopurine,Cytokinin

>  <Target> (75)
Others

>  <Form> (75)
Free Base

>  <URL> (75)
http://www.selleckchem.com/products/Kinetin(6-Furfuryladenine).html

>  <CAS Number> (75)
525-79-1

>  <ALogP> (75)
0.875

>  <HBA_Count> (75)
4

>  <HBD_Count> (75)
2

>  <Num_RotatableBonds> (75)
3

>  <Name> (75)
Kinetin.cdx

$$$$
L(+)-Rhamnose Monohydrate.cdx
csChFnd80/05221715382D

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M  END
>  <Mol_ID> (76)
653

>  <Formula> (76)
C6H14O6

>  <MolWeight> (76)
182.17176

>  <Item Name> (76)
L (+)-Rhamnose Monohydrate

>  <Catalog Number> (76)
S2317

>  <Synonyms> (76)
N/A

>  <Target> (76)
Others

>  <Form> (76)
Monohydrate

>  <URL> (76)
http://www.selleckchem.com/products/L(+)-Rhamnose-Monohydrate.html

>  <CAS Number> (76)
10030-85-0

>  <ALogP> (76)
-1.833

>  <HBA_Count> (76)
1

>  <HBD_Count> (76)
3

>  <Num_RotatableBonds> (76)
0

>  <Name> (76)
L(+)-Rhamnose Monohydrate.cdx

$$$$
Luteolin.cdx
csChFnd80/05221715382D

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>  <Mol_ID> (77)
654

>  <Formula> (77)
C15H10O6

>  <MolWeight> (77)
286.2363

>  <Item Name> (77)
Luteolin

>  <Catalog Number> (77)
S2320

>  <Synonyms> (77)
3',4',5,7-Tetrahydroxyflavone, Luteoline, Luteolol

>  <Target> (77)
PDE

>  <Form> (77)
Free Base

>  <URL> (77)
http://www.selleckchem.com/products/Luteolin(Luteolol).html

>  <CAS Number> (77)
491-70-3

>  <ALogP> (77)
2.168

>  <HBA_Count> (77)
2

>  <HBD_Count> (77)
4

>  <Num_RotatableBonds> (77)
1

>  <Name> (77)
Luteolin.cdx

$$$$
Magnolol.cdx
csChFnd80/05221715382D

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>  <Mol_ID> (78)
655

>  <Formula> (78)
C18H18O2

>  <MolWeight> (78)
266.33432

>  <Item Name> (78)
Magnolol

>  <Catalog Number> (78)
S2321

>  <Synonyms> (78)
2,2'-Bichavicol

>  <Target> (78)
NF-¦ÊB

>  <Form> (78)
Free Base

>  <URL> (78)
http://www.selleckchem.com/products/Magnolol(2,2-Bichavicol).html

>  <CAS Number> (78)
528-43-8

>  <ALogP> (78)
4.88

>  <HBA_Count> (78)
0

>  <HBD_Count> (78)
2

>  <Num_RotatableBonds> (78)
5

>  <Name> (78)
Magnolol.cdx

$$$$
matrine.cdx
csChFnd80/05221715382D

 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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
  6 19  1  6  0  0  0
 10 20  1  6  0  0  0
 11 21  1  1  0  0  0
  5 22  1  6  0  0  0
M  END
>  <Mol_ID> (79)
656

>  <Formula> (79)
C15H24N2O

>  <MolWeight> (79)
248.36386

>  <Item Name> (79)
Matrine ((+)-Matrine)

>  <Catalog Number> (79)
S2322

>  <Synonyms> (79)
(+)-Matrine

>  <Target> (79)
Opioid Receptor

>  <Form> (79)
Free Base

>  <URL> (79)
http://www.selleckchem.com/products/Matrine((+)-Matrine).html

>  <CAS Number> (79)
519-02-8

>  <ALogP> (79)
1.417

>  <HBA_Count> (79)
1

>  <HBD_Count> (79)
0

>  <Num_RotatableBonds> (79)
0

>  <Name> (79)
matrine.cdx

$$$$
Methyl-Hesperidin.cdx
csChFnd80/05221715382D

 45 48  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.3771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    7.9771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    7.2771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    7.9771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    9.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.0771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    7.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.0747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.2795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    5.8795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4702    5.1795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6827    5.8795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6827    7.2795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4702    7.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    7.9771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    7.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    5.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    5.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    7.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    7.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    5.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    5.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    7.2795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7364    7.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    7.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    7.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5819    7.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5819    9.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695   10.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    9.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.8820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.1819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    5.1819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    3.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695   11.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7902   10.0747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7902   11.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0561    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2685    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  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
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 14 16  1  1  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 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> (80)
657

>  <Formula> (80)
C29H38O16

>  <MolWeight> (80)
642.60242

>  <Item Name> (80)
Methyl-Hesperidin

>  <Catalog Number> (80)
S2323

>  <Synonyms> (80)
N/A

>  <Target> (80)
Others

>  <Form> (80)
Free Base

>  <URL> (80)
http://www.selleckchem.com/products/Methyl-Hesperidin.html

>  <CAS Number> (80)
11013-97-1

>  <ALogP> (80)
-0.79

>  <HBA_Count> (80)
7

>  <HBD_Count> (80)
8

>  <Num_RotatableBonds> (80)
7

>  <Name> (80)
Methyl-Hesperidin.cdx

$$$$
Morin.cdx
csChFnd80/05221715382D

 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
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    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
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (81)
658

>  <Formula> (81)
C15H12O8

>  <MolWeight> (81)
320.25098

>  <Item Name> (81)
Morin hydrate (Aurantica)

>  <Catalog Number> (81)
S2325

>  <Synonyms> (81)
N/A

>  <Target> (81)
Others

>  <Form> (81)
Hydrate

>  <URL> (81)
http://www.selleckchem.com/products/Morin-hydrate(Aurantica).html

>  <CAS Number> (81)
6202-27-3

>  <ALogP> (81)
1.423

>  <HBA_Count> (81)
2

>  <HBD_Count> (81)
5

>  <Num_RotatableBonds> (81)
1

>  <Name> (81)
Morin.cdx

$$$$
Myricetin.cdx
csChFnd80/05221715382D

 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
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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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  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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 10  5  1  0  0  0  0
  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
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 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> (82)
659

>  <Formula> (82)
C15H10O8

>  <MolWeight> (82)
318.2351

>  <Item Name> (82)
Myricetin (Cannabiscetin)

>  <Catalog Number> (82)
S2326

>  <Synonyms> (82)
Cannabiscetin, Myricetol, Myricitin

>  <Target> (82)
NULL

>  <Form> (82)
Free Base

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

>  <CAS Number> (82)
529-44-2

>  <ALogP> (82)
1.388

>  <HBA_Count> (82)
2

>  <HBD_Count> (82)
6

>  <Num_RotatableBonds> (82)
1

>  <Name> (82)
Myricetin.cdx

$$$$
Myricitrin.cdx
csChFnd80/05221715382D

 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> (83)
660

>  <Formula> (83)
C21H20O12

>  <MolWeight> (83)
464.3763

>  <Item Name> (83)
Myricitrin (Myricitrine)

>  <Catalog Number> (83)
S2327

>  <Synonyms> (83)
Myricitrine, Myricitroside, Myricetol 3-rhamnoside, Myricetin 3-O-rhamnoside

>  <Target> (83)
PKC

>  <Form> (83)
Free Base

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

>  <CAS Number> (83)
17912-87-7

>  <ALogP> (83)
0.347

>  <HBA_Count> (83)
4

>  <HBD_Count> (83)
8

>  <Num_RotatableBonds> (83)
3

>  <Name> (83)
Myricitrin.cdx

$$$$
Nalidixic acid.cdx
csChFnd80/05221715382D

 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> (84)
661

>  <Formula> (84)
C12H12N2O3

>  <MolWeight> (84)
232.23528

>  <Item Name> (84)
Nalidixic acid (NegGram)

>  <Catalog Number> (84)
S2328

>  <Synonyms> (84)
NegGram, Nevigramon, Nalidixin, Uronidix

>  <Target> (84)
Topoisomerase

>  <Form> (84)
Free Base

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

>  <CAS Number> (84)
389-08-2

>  <ALogP> (84)
1.176

>  <HBA_Count> (84)
3

>  <HBD_Count> (84)
0

>  <Num_RotatableBonds> (84)
2

>  <Name> (84)
Nalidixic acid.cdx

$$$$
Naringin.cdx
csChFnd80/05221715382D

 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> (85)
662

>  <Formula> (85)
C27H32O14

>  <MolWeight> (85)
580.53458

>  <Item Name> (85)
Naringin (Naringoside)

>  <Catalog Number> (85)
S2329

>  <Synonyms> (85)
Naringoside, Naringenine-7-rhamnosidoglucoside

>  <Target> (85)
P450 (e.g. CYP17)

>  <Form> (85)
Free Base

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

>  <CAS Number> (85)
10236-47-2

>  <ALogP> (85)
-0.415

>  <HBA_Count> (85)
6

>  <HBD_Count> (85)
8

>  <Num_RotatableBonds> (85)
6

>  <Name> (85)
Naringin.cdx

$$$$
Neohesperidin dihydrochalcone.cdx
csChFnd80/05221715382D

 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> (86)
663

>  <Formula> (86)
C28H36O15

>  <MolWeight> (86)
612.57644

>  <Item Name> (86)
Neohesperidin dihydrochalcone (Nhdc)

>  <Catalog Number> (86)
S2331

>  <Synonyms> (86)
Nhdc, Neohesperidin dc, Neohesperidin dhc

>  <Target> (86)
Others

>  <Form> (86)
Free Base

>  <URL> (86)
http://www.selleckchem.com/products/Neohesperidin-dihydrochalcone(Nhdc).html

>  <CAS Number> (86)
20702-77-6

>  <ALogP> (86)
-0.048

>  <HBA_Count> (86)
6

>  <HBD_Count> (86)
9

>  <Num_RotatableBonds> (86)
10

>  <Name> (86)
Neohesperidin dihydrochalcone.cdx

$$$$
Nobiletin.cdx
csChFnd80/05221715382D

 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> (87)
664

>  <Formula> (87)
C21H22O8

>  <MolWeight> (87)
402.39458

>  <Item Name> (87)
Nobiletin (Hexamethoxyflavone)

>  <Catalog Number> (87)
S2333

>  <Synonyms> (87)
N/A

>  <Target> (87)
MMP

>  <Form> (87)
Free Base

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

>  <CAS Number> (87)
478-01-3

>  <ALogP> (87)
3.038

>  <HBA_Count> (87)
8

>  <HBD_Count> (87)
0

>  <Num_RotatableBonds> (87)
7

>  <Name> (87)
Nobiletin.cdx

$$$$
Oleanolic Acid.cdx
csChFnd80/05221715382D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4828    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 19 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  2 30  1  1  0  0  0
  5 31  1  1  0  0  0
  9 32  1  1  0  0  0
 18 33  1  1  0  0  0
  4 34  1  6  0  0  0
 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
M  END
>  <Mol_ID> (88)
665

>  <Formula> (88)
C30H48O3

>  <MolWeight> (88)
456.70032

>  <Item Name> (88)
Oleanolic Acid (Caryophyllin)

>  <Catalog Number> (88)
S2334

>  <Synonyms> (88)
Caryophyllin, Astrantiagenin C, Giganteumgenin C, Virgaureagenin B

>  <Target> (88)
Antifection

>  <Form> (88)
Free Base

>  <URL> (88)
http://www.selleckchem.com/products/Oleanolic-Acid(Caryophyllin).html

>  <CAS Number> (88)
508-02-1

>  <ALogP> (88)
6.282

>  <HBA_Count> (88)
1

>  <HBD_Count> (88)
1

>  <Num_RotatableBonds> (88)
1

>  <Name> (88)
Oleanolic Acid.cdx

$$$$
OROTIC ACID.cdx
csChFnd80/05221715382D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (89)
666

>  <Formula> (89)
C5H4N2O4

>  <MolWeight> (89)
156.09626

>  <Item Name> (89)
Orotic acid (6-Carboxyuracil)

>  <Catalog Number> (89)
S2336

>  <Synonyms> (89)
6-Carboxyuracil, Orodin, Oropur, Orotonin, Orotonsan

>  <Target> (89)
Others

>  <Form> (89)
Free Base

>  <URL> (89)
http://www.selleckchem.com/products/Orotic-acid(6-Carboxyuracil).html

>  <CAS Number> (89)
65-86-1

>  <ALogP> (89)
-1.152

>  <HBA_Count> (89)
3

>  <HBD_Count> (89)
2

>  <Num_RotatableBonds> (89)
1

>  <Name> (89)
OROTIC ACID.cdx

$$$$
Osthole.cdx
csChFnd80/05221715382D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  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
    6.0538    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  9 18  2  0  0  0  0
M  END
>  <Mol_ID> (90)
667

>  <Formula> (90)
C15H16O3

>  <MolWeight> (90)
244.28574

>  <Item Name> (90)
Osthole (Osthol)

>  <Catalog Number> (90)
S2337

>  <Synonyms> (90)
Osthol, Ostole, Ostol

>  <Target> (90)
Others

>  <Form> (90)
Free Base

>  <URL> (90)
http://www.selleckchem.com/products/Osthole(Osthol).html

>  <CAS Number> (90)
484-12-8

>  <ALogP> (90)
3.74

>  <HBA_Count> (90)
3

>  <HBD_Count> (90)
0

>  <Num_RotatableBonds> (90)
3

>  <Name> (90)
Osthole.cdx

$$$$
Oxymatrine.cdx
csChFnd80/05221715382D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (91)
668

>  <Formula> (91)
C15H24N2O2

>  <MolWeight> (91)
264.36326

>  <Item Name> (91)
Oxymatrine (Matrine N-oxide)

>  <Catalog Number> (91)
S2338

>  <Synonyms> (91)
Matrine N-oxide, Matrine oxide, Matrine 1beta-oxide

>  <Target> (91)
Others

>  <Form> (91)
Free Base

>  <URL> (91)
http://www.selleckchem.com/products/Oxymatrine(Matrine-N-oxide).html

>  <CAS Number> (91)
16837-52-8

>  <ALogP> (91)
0.61

>  <HBA_Count> (91)
1

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0

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Oxymatrine.cdx

$$$$
Paeonol.cdx
csChFnd80/05221715382D

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>  <Mol_ID> (92)
669

>  <Formula> (92)
C9H10O3

>  <MolWeight> (92)
166.1739

>  <Item Name> (92)
Paeonol (Peonol)

>  <Catalog Number> (92)
S2339

>  <Synonyms> (92)
Peonol

>  <Target> (92)
MAO

>  <Form> (92)
Free Base

>  <URL> (92)
http://www.selleckchem.com/products/Paeonol(Peonol).html

>  <CAS Number> (92)
552-41-0

>  <ALogP> (92)
1.311

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2

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1

>  <Num_RotatableBonds> (92)
2

>  <Name> (92)
Paeonol.cdx

$$$$
Parthenolide.cdx
csChFnd80/05221715382D

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>  <Mol_ID> (93)
670

>  <Formula> (93)
C15H20O3

>  <MolWeight> (93)
248.3175

>  <Item Name> (93)
Parthenolide ((-)-Parthenolide)

>  <Catalog Number> (93)
S2341

>  <Synonyms> (93)
N/A

>  <Target> (93)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (93)
Free Base

>  <URL> (93)
http://www.selleckchem.com/products/Parthenolide((-)-Parthenolide).html

>  <CAS Number> (93)
20554-84-1

>  <ALogP> (93)
2.923

>  <HBA_Count> (93)
3

>  <HBD_Count> (93)
0

>  <Num_RotatableBonds> (93)
0

>  <Name> (93)
Parthenolide.cdx

$$$$
Phloretin.cdx
csChFnd80/05221715382D

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>  <Mol_ID> (94)
671

>  <Formula> (94)
C15H14O5

>  <MolWeight> (94)
274.26866

>  <Item Name> (94)
Phloretin 

>  <Catalog Number> (94)
S2342

>  <Synonyms> (94)
Dihydronaringenin, Phloretol

>  <Target> (94)
SGLT

>  <Form> (94)
Free Base

>  <URL> (94)
http://www.selleckchem.com/products/Phloretin(Dihydronaringenin).html

>  <CAS Number> (94)
60-82-2

>  <ALogP> (94)
2.757

>  <HBA_Count> (94)
1

>  <HBD_Count> (94)
4

>  <Num_RotatableBonds> (94)
4

>  <Name> (94)
Phloretin.cdx

$$$$
Phlorizin.cdx
csChFnd80/05221715382D

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M  END
>  <Mol_ID> (95)
672

>  <Formula> (95)
C21H24O10

>  <MolWeight> (95)
436.40926

>  <Item Name> (95)
Phlorizin (Phloridzin)

>  <Catalog Number> (95)
S2343

>  <Synonyms> (95)
Phlorhizin, Phlorizoside

>  <Target> (95)
SGLT

>  <Form> (95)
Free Base

>  <URL> (95)
http://www.selleckchem.com/products/Phlorizin(Phloridzin).html

>  <CAS Number> (95)
60-81-1

>  <ALogP> (95)
0.827

>  <HBA_Count> (95)
3

>  <HBD_Count> (95)
7

>  <Num_RotatableBonds> (95)
7

>  <Name> (95)
Phlorizin.cdx

$$$$
Piperine.cdx
csChFnd80/05221715382D

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 20 17  1  0  0  0  0
  7 21  2  0  0  0  0
M  END
>  <Mol_ID> (96)
673

>  <Formula> (96)
C17H19NO3

>  <MolWeight> (96)
285.33766

>  <Item Name> (96)
Piperine (1-Piperoylpiperidine)

>  <Catalog Number> (96)
S2344

>  <Synonyms> (96)
Piperin

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

>  <Form> (96)
Free Base

>  <URL> (96)
http://www.selleckchem.com/products/Piperine(1-Piperoylpiperidine).html

>  <CAS Number> (96)
94-62-2

>  <ALogP> (96)
2.864

>  <HBA_Count> (96)
3

>  <HBD_Count> (96)
0

>  <Num_RotatableBonds> (96)
3

>  <Name> (96)
Piperine.cdx

$$$$
Puerarin.cdx
csChFnd80/05221715382D

 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
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   11.9518    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
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  4 13  1  0  0  0  0
  3 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
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 18 19  2  0  0  0  0
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 20 14  1  6  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
 24 27  1  1  0  0  0
 22 28  1  1  0  0  0
 25 29  1  6  0  0  0
 23 30  1  6  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (97)
674

>  <Formula> (97)
C21H20O10

>  <MolWeight> (97)
432.3775

>  <Item Name> (97)
Puerarin (Kakonein)

>  <Catalog Number> (97)
S2346

>  <Synonyms> (97)
NPI-31G

>  <Target> (97)
5-HT Receptor

>  <Form> (97)
Free Base

>  <URL> (97)
http://www.selleckchem.com/products/Puerarin(Kakonein).html

>  <CAS Number> (97)
3681-99-0

>  <ALogP> (97)
0.21

>  <HBA_Count> (97)
4

>  <HBD_Count> (97)
6

>  <Num_RotatableBonds> (97)
4

>  <Name> (97)
Puerarin.cdx

$$$$
Quercetin dihydrate.cdx
csChFnd80/05221715382D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    1.3976    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
    6.1496    3.8440    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
  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> (98)
675

>  <Formula> (98)
C15H14O9

>  <MolWeight> (98)
338.26626

>  <Item Name> (98)
Quercetin dihydrate (Sophoretin)

>  <Catalog Number> (98)
S2347

>  <Synonyms> (98)
Sophoretin, Meletin, Quercetine, Xanthaurine, Quercetol, Quercitin

>  <Target> (98)
Others

>  <Form> (98)
Dihydrate

>  <URL> (98)
http://www.selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

>  <CAS Number> (98)
6151-25-3

>  <ALogP> (98)
1.216

>  <HBA_Count> (98)
2

>  <HBD_Count> (98)
5

>  <Num_RotatableBonds> (98)
1

>  <Name> (98)
Quercetin dihydrate.cdx

$$$$
Rutaecarpine.cdx
csChFnd80/05221715382D

 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
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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
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 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> (99)
676

>  <Formula> (99)
C18H13N3O

>  <MolWeight> (99)
287.31532

>  <Item Name> (99)
Rutaecarpine (Rutecarpine)

>  <Catalog Number> (99)
S2349

>  <Synonyms> (99)
Rutecarpine, Rutacarpine, Rutaecarpin, Rhetine

>  <Target> (99)
COX

>  <Form> (99)
Free Base

>  <URL> (99)
http://www.selleckchem.com/products/Rutaecarpine(Rutecarpine).html

>  <CAS Number> (99)
84-26-4

>  <ALogP> (99)
3.359

>  <HBA_Count> (99)
2

>  <HBD_Count> (99)
1

>  <Num_RotatableBonds> (99)
0

>  <Name> (99)
Rutaecarpine.cdx

$$$$
Rutin DAB10.cdx
csChFnd80/05221715382D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2620    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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M  END
>  <Mol_ID> (100)
677

>  <Formula> (100)
C27H30O16

>  <MolWeight> (100)
610.5175

>  <Item Name> (100)
Rutin (Rutoside)

>  <Catalog Number> (100)
S2350

>  <Synonyms> (100)
Quercetin 3-rutinoside, Rutin trihydrate, Phytomelin, Birutan, Sophorin, Venoruton, Eldrin

>  <Target> (100)
NULL

>  <Form> (100)
Free Base

>  <URL> (100)
http://www.selleckchem.com/products/Rutin(Rutoside).html

>  <CAS Number> (100)
153-18-4

>  <ALogP> (100)
-1.158

>  <HBA_Count> (100)
6

>  <HBD_Count> (100)
10

>  <Num_RotatableBonds> (100)
6

>  <Name> (100)
Rutin DAB10.cdx

$$$$
Salicin.cdx
csChFnd80/05221715382D

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M  END
>  <Mol_ID> (101)
678

>  <Formula> (101)
C13H18O7

>  <MolWeight> (101)
286.27782

>  <Item Name> (101)
Salicin (Salicoside, Salicine)

>  <Catalog Number> (101)
S2351

>  <Synonyms> (101)
Salicoside, Salicine

>  <Target> (101)
COX

>  <Form> (101)
Free Base

>  <URL> (101)
http://www.selleckchem.com/products/Salicin(Salicoside,-Salicine).html

>  <CAS Number> (101)
138-52-3

>  <ALogP> (101)
-0.947

>  <HBA_Count> (101)
2

>  <HBD_Count> (101)
5

>  <Num_RotatableBonds> (101)
4

>  <Name> (101)
Salicin.cdx

$$$$
Sclareol.cdx
csChFnd80/05221715382D

 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
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M  END
>  <Mol_ID> (102)
679

>  <Formula> (102)
C20H36O2

>  <MolWeight> (102)
308.49864

>  <Item Name> (102)
Sclareol

>  <Catalog Number> (102)
S2354

>  <Synonyms> (102)
N/A

>  <Target> (102)
Others

>  <Form> (102)
Free Base

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

>  <CAS Number> (102)
515-03-7

>  <ALogP> (102)
4.27

>  <HBA_Count> (102)
0

>  <HBD_Count> (102)
0

>  <Num_RotatableBonds> (102)
4

>  <Name> (102)
Sclareol.cdx

$$$$
Sodium Danshensu.cdx
csChFnd80/05221715382D

 15 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (103)
680

>  <Formula> (103)
C9H9NaO5

>  <MolWeight> (103)
220.15453

>  <Item Name> (103)
Sodium Danshensu

>  <Catalog Number> (103)
S2401

>  <Synonyms> (103)
N/A

>  <Target> (103)
P450

>  <Form> (103)
Sodium Salt

>  <URL> (103)
http://www.selleckchem.com/products/Sodium-Danshensu.html

>  <CAS Number> (103)
67920-52-9

>  <ALogP> (103)
-0.795

>  <HBA_Count> (103)
0

>  <HBD_Count> (103)
3

>  <Num_RotatableBonds> (103)
3

>  <Name> (103)
Sodium Danshensu.cdx

$$$$
Isoliquiritigenin.cdx
csChFnd80/05221715382D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (104)
681

>  <Formula> (104)
C15H12O4

>  <MolWeight> (104)
256.25338

>  <Item Name> (104)
Isoliquiritigenin

>  <Catalog Number> (104)
S2404

>  <Synonyms> (104)
N/A

>  <Target> (104)
Others

>  <Form> (104)
Free Base

>  <URL> (104)
http://www.selleckchem.com/products/Isoliquiritigenin.html

>  <CAS Number> (104)
961-29-5

>  <ALogP> (104)
2.975

>  <HBA_Count> (104)
1

>  <HBD_Count> (104)
3

>  <Num_RotatableBonds> (104)
3

>  <Name> (104)
Isoliquiritigenin.cdx

$$$$
Chrysophanic acid.cdx
csChFnd80/05221715382D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (105)
682

>  <Formula> (105)
C15H10O4

>  <MolWeight> (105)
254.2375

>  <Item Name> (105)
Chrysophanic acid (Chrysophanol)

>  <Catalog Number> (105)
S2406

>  <Synonyms> (105)
Chrysophanol, NSC 37132, NSC 646567

>  <Target> (105)
EGFR, mTOR

>  <Form> (105)
Free Base

>  <URL> (105)
http://www.selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

>  <CAS Number> (105)
481-74-3

>  <ALogP> (105)
2.81

>  <HBA_Count> (105)
2

>  <HBD_Count> (105)
2

>  <Num_RotatableBonds> (105)
0

>  <Name> (105)
Chrysophanic acid.cdx

$$$$
Curcumol.cdx
csChFnd80/05221715382D

 18 20  0  0  0  0  0  0  0  0999 V2000
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    6.4166    2.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863    6.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    3.9741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    4.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
  1 11  2  0  0  0  0
 10 12  1  1  0  0  0
  5 13  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  6 16  1  0  0  0  0
  2 17  1  6  0  0  0
  6 18  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (106)
683

>  <Formula> (106)
C15H24O2

>  <MolWeight> (106)
236.34986

>  <Item Name> (106)
Curcumol

>  <Catalog Number> (106)
S2407

>  <Synonyms> (106)
N/A

>  <Target> (106)
JAK

>  <Form> (106)
Free Base

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

>  <CAS Number> (106)
4871-97-0

>  <ALogP> (106)
2.786

>  <HBA_Count> (106)
1

>  <HBD_Count> (106)
0

>  <Num_RotatableBonds> (106)
1

>  <Name> (106)
Curcumol.cdx

$$$$
Astragaloside A.cdx
csChFnd80/05221715382D

 58 65  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    8.3951    0.0000 O   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
    0.0000    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9000    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
    6.0496    6.9951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    9.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    9.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117   10.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4432    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2661    9.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4432   10.9278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4744    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    9.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3242    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5324    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8743   12.2546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6612    9.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2058   12.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2058   14.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8743   14.5199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0514   13.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6619   11.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4432   15.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3767   16.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0786   16.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0809   17.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0809    9.5755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    5.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    5.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  1  0  0  0
  4  8  1  1  0  0  0
  3  9  1  6  0  0  0
  1 10  1  6  0  0  0
 11  8  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 14  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 20 28  1  1  0  0  0
 14 28  1  1  0  0  0
 19 29  1  1  0  0  0
 22 30  1  1  0  0  0
 17 31  1  6  0  0  0
 32 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 36 38  1  1  0  0  0
 34 39  1  1  0  0  0
 37 40  1  6  0  0  0
 35 41  1  6  0  0  0
 39 42  1  0  0  0  0
 21 43  1  6  0  0  0
 27 44  1  0  0  0  0
 26 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 44  1  0  0  0  0
 44 50  1  6  0  0  0
 48 51  1  1  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 27 55  1  6  0  0  0
 13 56  1  6  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
M  END
>  <Mol_ID> (107)
688

>  <Formula> (107)
C41H68O14

>  <MolWeight> (107)
784.97022

>  <Item Name> (107)
Astragaloside A

>  <Catalog Number> (107)
S2415

>  <Synonyms> (107)
Cyclosiversioside F

>  <Target> (107)
Calcium Channel

>  <Form> (107)
Free Base

>  <URL> (107)
http://www.selleckchem.com/products/astragaloside-a.html

>  <CAS Number> (107)
83207-58-3

>  <ALogP> (107)
-0.348

>  <HBA_Count> (107)
5

>  <HBD_Count> (107)
8

>  <Num_RotatableBonds> (107)
7

>  <Name> (107)
Astragaloside A.cdx

$$$$
Neohesperidin.cdx
csChFnd80/05221715382D

 43 47  0  0  0  0  0  0  0  0999 V2000
    8.6143    3.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6143    5.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8267    5.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0392    5.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0392    3.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8267    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    5.9279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4640    5.2279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4640    3.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6723    5.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    1.7328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6723    7.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8847    8.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0971    7.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0971    5.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8847    5.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8267    1.7328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4061    5.9255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3054    5.2279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8847    9.4206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6723   10.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  6  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  6 18  1  0  0  0  0
  2 19  1  0  0  0  0
 16 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 19  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 27 29  1  1  0  0  0
 25 30  1  1  0  0  0
 28 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 35 38  1  1  0  0  0
 26 39  1  6  0  0  0
 34 40  1  6  0  0  0
 36 41  1  6  0  0  0
 37 42  1  6  0  0  0
 30 43  1  0  0  0  0
M  END
>  <Mol_ID> (108)
764

>  <Formula> (108)
C28H34O15

>  <MolWeight> (108)
610.56056

>  <Item Name> (108)
Neohesperidin

>  <Catalog Number> (108)
S2332

>  <Synonyms> (108)
N/A

>  <Target> (108)
ROS

>  <Form> (108)
Free Base

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

>  <CAS Number> (108)
13241-33-3

>  <ALogP> (108)
-0.431

>  <HBA_Count> (108)
7

>  <HBD_Count> (108)
8

>  <Num_RotatableBonds> (108)
7

>  <Name> (108)
Neohesperidin.cdx

$$$$
Azomycin.cdx
csChFnd80/05221715382D

  8  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3810    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4207    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7761    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5670    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9364    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  3  1  0  0  0  0
M  END
>  <Mol_ID> (109)
1016

>  <Formula> (109)
C3H3N3O2

>  <MolWeight> (109)
113.07482

>  <Item Name> (109)
Azomycin (2-Nitroimidazole)

>  <Catalog Number> (109)
S2267

>  <Synonyms> (109)
2-Nitroimidazole

>  <Target> (109)
Others

>  <Form> (109)
Free Base

>  <URL> (109)
http://www.selleckchem.com/products/Azomycin(2-Nitroimidazole).html

>  <CAS Number> (109)
527-73-1

>  <ALogP> (109)
0.153

>  <HBA_Count> (109)
1

>  <HBD_Count> (109)
1

>  <Num_RotatableBonds> (109)
1

>  <Name> (109)
Azomycin.cdx

$$$$
Cyclocytidine hydrochloride.cdx
csChFnd80/05221715382D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8287    5.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    4.5919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    3.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2535    4.5919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2535    5.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8387    3.6020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4743    2.3545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8571    2.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    3.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    1.8415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7202    1.3398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4660    6.6919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431    1.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1092    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7759    0.7856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  1  0  0  0  0
  9  3  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  7  2  1  1  0  0  0
  8  9  1  1  0  0  0
 11 14  1  1  0  0  0
 14 15  1  0  0  0  0
 12 16  1  6  0  0  0
M  END
>  <Mol_ID> (110)
1090

>  <Formula> (110)
C9H12ClN3O4

>  <MolWeight> (110)
261.66228

>  <Item Name> (110)
Cyclocytidine HCl

>  <Catalog Number> (110)
S1973

>  <Synonyms> (110)
N/A

>  <Target> (110)
DNA/RNA Synthesis

>  <Form> (110)
Hydrochloride

>  <URL> (110)
http://www.selleckchem.com/products/cyclocytidine-hcl.html

>  <CAS Number> (110)
10212-25-6

>  <ALogP> (110)
-1.395

>  <HBA_Count> (110)
3

>  <HBD_Count> (110)
2

>  <Num_RotatableBonds> (110)
1

>  <Name> (110)
Cyclocytidine hydrochloride.cdx

$$$$
Inosine.cdx
csChFnd80/05221715382D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.7495    3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    2.4602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0495    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4495    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8822    2.4602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2295    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3954    2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5280    2.8810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    4.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954    4.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2628    2.8810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7954    5.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    6.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954    6.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9954    5.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1905    5.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  6  0  0  0
  4  7  1  6  0  0  0
  2  8  1  1  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  5 14  1  1  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 15 19  2  0  0  0  0
M  END
>  <Mol_ID> (111)
1106

>  <Formula> (111)
C10H12N4O5

>  <MolWeight> (111)
268.22608

>  <Item Name> (111)
Inosine

>  <Catalog Number> (111)
S2442

>  <Synonyms> (111)
N/A

>  <Target> (111)
Others

>  <Form> (111)
Free Base

>  <URL> (111)
http://www.selleckchem.com/products/inosine.html

>  <CAS Number> (111)
58-63-9

>  <ALogP> (111)
-2.249

>  <HBA_Count> (111)
4

>  <HBD_Count> (111)
4

>  <Num_RotatableBonds> (111)
2

>  <Name> (111)
Inosine.cdx

$$$$
Vanillin.cdx
csChFnd80/05221715382D

 11 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  9 10  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <Mol_ID> (112)
1110

>  <Formula> (112)
C8H8O3

>  <MolWeight> (112)
152.14732

>  <Item Name> (112)
Vanillin

>  <Catalog Number> (112)
S3071

>  <Synonyms> (112)
N/A

>  <Target> (112)
Others

>  <Form> (112)
Free Base

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

>  <CAS Number> (112)
121-33-5

>  <ALogP> (112)
1.33

>  <HBA_Count> (112)
2

>  <HBD_Count> (112)
1

>  <Num_RotatableBonds> (112)
2

>  <Name> (112)
Vanillin.cdx

$$$$
Apocynin (acetovanillone).cdx
csChFnd80/05221715382D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (113)
1114

>  <Formula> (113)
C9H10O3

>  <MolWeight> (113)
166.1739

>  <Item Name> (113)
Apocynin (Acetovanillone)

>  <Catalog Number> (113)
S2425

>  <Synonyms> (113)
N/A

>  <Target> (113)
NADPH oxidase

>  <Form> (113)
Free Base

>  <URL> (113)
http://www.selleckchem.com/products/apocynin-acetovanillone.html

>  <CAS Number> (113)
498-02-2

>  <ALogP> (113)
1.311

>  <HBA_Count> (113)
2

>  <HBD_Count> (113)
1

>  <Num_RotatableBonds> (113)
2

>  <Name> (113)
Apocynin (acetovanillone).cdx

$$$$
Guanosine.cdx
csChFnd80/05221715382D

 20 22  0  0  0  0  0  0  0  0999 V2000
    5.6199    4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    2.8755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0358    4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9119    5.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8898    2.4260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3397    2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4692    2.9113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7477    5.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6199    6.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7482    3.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761    1.1295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0358    6.6540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1477    5.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158    7.8709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6308    2.4419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.3022    2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  6  0  0  0
 15 18  1  1  0  0  0
 15 16  1  0  0  0  0
 16 19  1  6  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (114)
1124

>  <Formula> (114)
C10H13N5O5

>  <MolWeight> (114)
283.24072

>  <Item Name> (114)
Guanosine

>  <Catalog Number> (114)
S2439

>  <Synonyms> (114)
N/A

>  <Target> (114)
Others

>  <Form> (114)
Free base

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

>  <CAS Number> (114)
118-00-3

>  <ALogP> (114)
-2.38

>  <HBA_Count> (114)
4

>  <HBD_Count> (114)
5

>  <Num_RotatableBonds> (114)
2

>  <Name> (114)
Guanosine.cdx

$$$$
Triptolide.cdx
csChFnd80/05221715382D

 27 33  0  0  0  0  0  0  0  0999 V2000
    6.1099    4.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3399    3.6242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1099    5.7263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8800    3.6242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3399    2.2287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5697    4.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6089    3.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3399    6.4242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8800    2.2287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6502    4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1099    1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5697    5.7263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7560    3.6459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5872    7.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    3.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7777    6.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3493    0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8156    5.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3782    1.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3223    5.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  1  0  0  0
  6 12  1  0  0  0  0
  6 13  1  1  0  0  0
  8 14  1  6  0  0  0
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  9 25  1  6  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 14  1  6  0  0  0
 15 18  2  0  0  0  0
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 22 24  2  0  0  0  0
 22 23  1  0  0  0  0
  3 26  1  1  0  0  0
  1 26  1  1  0  0  0
  4 27  1  1  0  0  0
M  END
>  <Mol_ID> (115)
1134

>  <Formula> (115)
C20H24O6

>  <MolWeight> (115)
360.40096

>  <Item Name> (115)
Triptolide

>  <Catalog Number> (115)
S3604

>  <Synonyms> (115)
N/A

>  <Target> (115)
NF-¦ÊB

>  <Form> (115)
Free Base

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

>  <CAS Number> (115)
38748-32-2

>  <ALogP> (115)
0.872

>  <HBA_Count> (115)
5

>  <HBD_Count> (115)
1

>  <Num_RotatableBonds> (115)
1

>  <Name> (115)
Triptolide.cdx

$$$$
Taxifolin (Dihydroquercetin).cdx
csChFnd80/05221715382D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  2  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
    4.8497    0.0000    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    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  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
  7 11  2  0  0  0  0
  3 12  1  0  0  0  0
  1 13  1  0  0  0  0
  9 14  1  6  0  0  0
  8 15  1  1  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (116)
1666

>  <Formula> (116)
C15H12O7

>  <MolWeight> (116)
304.25158

>  <Item Name> (116)
Taxifolin (Dihydroquercetin)

>  <Catalog Number> (116)
S2366

>  <Synonyms> (116)
Dihydroquercetin, Taxifolin-(+)

>  <Target> (116)
VEGFR

>  <Form> (116)
Free Base

>  <URL> (116)
http://www.selleckchem.com/products/Taxifolin(Dihydroquercetin).html

>  <CAS Number> (116)
480-18-2

>  <ALogP> (116)
1.479

>  <HBA_Count> (116)
2

>  <HBD_Count> (116)
5

>  <Num_RotatableBonds> (116)
1

>  <Name> (116)
Taxifolin (Dihydroquercetin).cdx

$$$$
Abscisic acid.cdx
csChFnd80/05221715382D

 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
    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  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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4148    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    1.1101    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
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    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> (117)
1899

>  <Formula> (117)
C15H20O4

>  <MolWeight> (117)
264.3169

>  <Item Name> (117)
Abscisic Acid (Dormin)

>  <Catalog Number> (117)
S7594

>  <Synonyms> (117)
Abscisin II

>  <Target> (117)
Others

>  <Form> (117)
Free Base

>  <URL> (117)
http://www.selleckchem.com/products/abscisic-acid-dormin.html

>  <CAS Number> (117)
21293-29-8

>  <ALogP> (117)
2.161

>  <HBA_Count> (117)
2

>  <HBD_Count> (117)
0

>  <Num_RotatableBonds> (117)
3

>  <Name> (117)
Abscisic acid.cdx

$$$$
Piperlongumine.cdx
csChFnd80/05221715382D

 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
    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
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 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
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 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> (118)
1957

>  <Formula> (118)
C17H19NO5

>  <MolWeight> (118)
317.33646

>  <Item Name> (118)
Piperlongumine

>  <Catalog Number> (118)
S7551

>  <Synonyms> (118)
PPLGM

>  <Target> (118)
ROS,CRM

>  <Form> (118)
Free Base

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

>  <CAS Number> (118)
20069-09-4

>  <ALogP> (118)
2.135

>  <HBA_Count> (118)
5

>  <HBD_Count> (118)
0

>  <Num_RotatableBonds> (118)
5

>  <Name> (118)
Piperlongumine.cdx

$$$$
Licochalcone A.cdx
csChFnd80/05221715382D

 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
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8244    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4244    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 12 17  1  0  0  0  0
  7 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 14 21  1  0  0  0  0
 19 22  1  0  0  0  0
 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> (119)
2054

>  <Formula> (119)
C21H22O4

>  <MolWeight> (119)
338.39698

>  <Item Name> (119)
Licochalcone A

>  <Catalog Number> (119)
S7828

>  <Synonyms> (119)
N/A

>  <Target> (119)
Estrogen/progestogen Receptor

>  <Form> (119)
Free Base

>  <URL> (119)
http://www.selleckchem.com/products/licochalcone-a.html

>  <CAS Number> (119)
58749-22-7

>  <ALogP> (119)
4.667

>  <HBA_Count> (119)
2

>  <HBD_Count> (119)
2

>  <Num_RotatableBonds> (119)
6

>  <Name> (119)
Licochalcone A.cdx

$$$$
Xanthohumol.cdx
csChFnd80/05221715382D

 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
    1.2124    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    7.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    8.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    9.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    9.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8582    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2831    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7164    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    7.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    7.0073    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
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  8  9  2  0  0  0  0
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  9 11  1  0  0  0  0
  1 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
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 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
M  CFW   8 B_NG_STER 2
M  END
>  <Mol_ID> (120)
2063

>  <Formula> (120)
C21H22O5

>  <MolWeight> (120)
354.39638

>  <Item Name> (120)
Xanthohumol

>  <Catalog Number> (120)
S7889

>  <Synonyms> (120)
N/A

>  <Target> (120)
COX

>  <Form> (120)
Free Base

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

>  <CAS Number> (120)
6754-58-1

>  <ALogP> (120)
4.816

>  <HBA_Count> (120)
2

>  <HBD_Count> (120)
3

>  <Num_RotatableBonds> (120)
6

>  <Name> (120)
Xanthohumol.cdx

$$$$
Oleuropein.cdx
csChFnd80/05221715382D

 39 41  0  0  0  0  0  0  0  0999 V2000
    0.0095    9.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (121)
2097

>  <Formula> (121)
C25H32O13

>  <MolWeight> (121)
540.51378

>  <Item Name> (121)
Oleuropein

>  <Catalog Number> (121)
S7867

>  <Synonyms> (121)
N/A

>  <Target> (121)
ROS

>  <Form> (121)
Free Base

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

>  <CAS Number> (121)
32619-42-4

>  <ALogP> (121)
0.166

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7

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6

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11

>  <Name> (121)
Oleuropein.cdx

$$$$
S4503.cdx
csChFnd80/05221715382D

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M  END
>  <Mol_ID> (122)
2112

>  <Formula> (122)
C18H32CaN2O10

>  <MolWeight> (122)
476.53208

>  <Item Name> (122)
Calcium D-Panthotenate

>  <Catalog Number> (122)
S4503

>  <Synonyms> (122)
D-Pantothenic Acid Calcium

>  <Target> (122)
Vitamin

>  <Form> (122)
Free Base

>  <URL> (122)
http://www.selleckchem.com/products/calcium-d-panthotenate.html

>  <CAS Number> (122)
137-08-6

>  <ALogP> (122)
-1.935

>  <HBA_Count> (122)
6

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6

>  <Num_RotatableBonds> (122)
16

>  <Name> (122)
S4503.cdx

$$$$
Gossypol-a ceticacid.cdx
csChFnd80/05221715382D

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>  <Mol_ID> (123)
2116

>  <Formula> (123)
C32H34O10

>  <MolWeight> (123)
578.60636

>  <Item Name> (123)
gossypol-Acetic acid 

>  <Catalog Number> (123)
S2303

>  <Synonyms> (123)
Pogosin, AT101

>  <Target> (123)
Dehydrogenase

>  <Form> (123)
Acetate

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

>  <CAS Number> (123)
12542-36-8

>  <ALogP> (123)
6.388

>  <HBA_Count> (123)
3

>  <HBD_Count> (123)
6

>  <Num_RotatableBonds> (123)
5

>  <Name> (123)
Gossypol-a ceticacid.cdx

$$$$
Schisandrin B.cdx
csChFnd80/05221715382D

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 10 18  1  0  0  0  0
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M  END
>  <Mol_ID> (124)
2178

>  <Formula> (124)
C23H28O6

>  <MolWeight> (124)
400.46482

>  <Item Name> (124)
Schisandrin B

>  <Catalog Number> (124)
S3600

>  <Synonyms> (124)
N/A

>  <Target> (124)
Others

>  <Form> (124)
Free Base

>  <URL> (124)
http://www.selleckchem.com/products/schisandrin-b.html

>  <CAS Number> (124)
61281-37-6

>  <ALogP> (124)
5.067

>  <HBA_Count> (124)
6

>  <HBD_Count> (124)
0

>  <Num_RotatableBonds> (124)
4

>  <Name> (124)
Schisandrin B.cdx

$$$$
Tanshinone I.cdx
csChFnd80/05221715382D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 10  5  1  0  0  0  0
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 14  8  1  0  0  0  0
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  6 18  1  0  0  0  0
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M  END
>  <Mol_ID> (125)
2222

>  <Formula> (125)
C18H12O3

>  <MolWeight> (125)
276.28608

>  <Item Name> (125)
Tanshinone I

>  <Catalog Number> (125)
S2364

>  <Synonyms> (125)
N/A

>  <Target> (125)
Others

>  <Form> (125)
Free Base

>  <URL> (125)
http://www.selleckchem.com/products/Tanshinone-I.html

>  <CAS Number> (125)
568-73-0

>  <ALogP> (125)
4.084

>  <HBA_Count> (125)
3

>  <HBD_Count> (125)
0

>  <Num_RotatableBonds> (125)
0

>  <Name> (125)
Tanshinone I.cdx

$$$$
Lappaconite Hydrobromide.cdx
csChFnd80/05221715382D

 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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 44 45  1  0  0  0  0
 11 12  1  6  0  0  0
M  END
>  <Mol_ID> (126)
2223

>  <Formula> (126)
C32H45BrN2O8

>  <MolWeight> (126)
665.6123

>  <Item Name> (126)
Lappaconite Hydrobromide

>  <Catalog Number> (126)
S2387

>  <Synonyms> (126)
N/A

>  <Target> (126)
Others

>  <Form> (126)
Hydrobromide

>  <URL> (126)
http://www.selleckchem.com/products/Lappaconite-Hydrobromide.html

>  <CAS Number> (126)
97792-45-5

>  <ALogP> (126)
0.52

>  <HBA_Count> (126)
6

>  <HBD_Count> (126)
1

>  <Num_RotatableBonds> (126)
8

>  <Name> (126)
Lappaconite Hydrobromide.cdx

$$$$
dihydroartemisinin.cdx
csChFnd80/05221715382D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
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 10  4  1  0  0  0  0
 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (127)
2230

>  <Formula> (127)
C15H24O5

>  <MolWeight> (127)
284.34806

>  <Item Name> (127)
Dihydroartemisinin (DHA)

>  <Catalog Number> (127)
S2290

>  <Synonyms> (127)
N/A

>  <Target> (127)
Others

>  <Form> (127)
Free Base

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

>  <CAS Number> (127)
71939-50-9

>  <ALogP> (127)
1.621

>  <HBA_Count> (127)
4

>  <HBD_Count> (127)
0

>  <Num_RotatableBonds> (127)
0

>  <Name> (127)
dihydroartemisinin.cdx

$$$$
Glycyrrhizic acid.cdx
csChFnd80/05221715382D

 61 67  0  0  0  0  0  0  0  0999 V2000
    9.6869    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Glycyrrhizin (Glycyrrhizic Acid)

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N/A

>  <Target> (128)
Others

>  <Form> (128)
Free Base

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>  <CAS Number> (128)
1405-86-3

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Glycyrrhizic acid.cdx

$$$$
Limonin.cdx
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>  <Mol_ID> (129)
2232

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C26H30O8

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Limonin

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>  <Synonyms> (129)
N/A

>  <Target> (129)
Others

>  <Form> (129)
Free Base

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

>  <CAS Number> (129)
1180-71-8

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Limonin.cdx

$$$$
Oridonin.cdx
csChFnd80/05221715382D

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2233

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Oridonin (Isodonol)

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S2335

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Isodonol

>  <Target> (130)
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Free Base

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http://www.selleckchem.com/products/Oridonin(Isodonol).html

>  <CAS Number> (130)
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Oridonin.cdx

$$$$
Dihydromyricetin.cdx
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    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
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  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
  3 12  1  0  0  0  0
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 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (131)
2234

>  <Formula> (131)
C15H12O8

>  <MolWeight> (131)
320.25098

>  <Item Name> (131)
Dihydromyricetin (Ampeloptin)

>  <Catalog Number> (131)
S2399

>  <Synonyms> (131)
Ampeloptin, Ampelopsin,(+)-Ampelopsin, (+)-Dihydromyricetin

>  <Target> (131)
Others

>  <Form> (131)
Free Base

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

>  <CAS Number> (131)
27200-12-0

>  <ALogP> (131)
1.237

>  <HBA_Count> (131)
2

>  <HBD_Count> (131)
6

>  <Num_RotatableBonds> (131)
1

>  <Name> (131)
Dihydromyricetin.cdx

$$$$
Sophocarpine.cdx
csChFnd80/05221715382D

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    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (132)
2235

>  <Formula> (132)
C15H22N2O

>  <MolWeight> (132)
246.34798

>  <Item Name> (132)
Sophocarpine

>  <Catalog Number> (132)
S2405

>  <Synonyms> (132)
N/A

>  <Target> (132)
Others

>  <Form> (132)
Free Base

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

>  <CAS Number> (132)
6483-15-4

>  <ALogP> (132)
1.394

>  <HBA_Count> (132)
1

>  <HBD_Count> (132)
0

>  <Num_RotatableBonds> (132)
0

>  <Name> (132)
Sophocarpine.cdx

$$$$
N6-methyladenosine.cdx
csChFnd80/05221715382D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891    1.6131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9980    2.9825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7190    3.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2104    3.6825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3568    5.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (133)
2254

>  <Formula> (133)
C11H15N5O4

>  <MolWeight> (133)
281.2679

>  <Item Name> (133)
N6-methyladenosine (m6A)

>  <Catalog Number> (133)
S3190

>  <Synonyms> (133)
N/A

>  <Target> (133)
Others

>  <Form> (133)
Free Base

>  <URL> (133)
http://www.selleckchem.com/products/n6-methyladenosine.html

>  <CAS Number> (133)
1867-73-8

>  <ALogP> (133)
-1.326

>  <HBA_Count> (133)
4

>  <HBD_Count> (133)
4

>  <Num_RotatableBonds> (133)
3

>  <Name> (133)
N6-methyladenosine.cdx

$$$$
