Paclitaxel.cdx
csChFnd80/12052509052D

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>  <Mol_ID> (1)
1

>  <Formula> (1)
C47H51NO14

>  <MolWeight> (1)
853.90614

>  <Cat> (1)
S1150

>  <Name> (1)
Paclitaxel (NSC 125973)

>  <Synonyms> (1)
PTX, Taxol, Onxal, Abraxane,NSC 125973

>  <Target> (1)
ADC Cytotoxin,Antineoplastic and Immunosuppressive Antibiotics,Autophagy,Microtubule Associated

>  <Form> (1)
free base

>  <CAS> (1)
33069-62-4

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

$$$$
Nicotinamide.cdx
csChFnd80/12052509052D

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M  END
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2

>  <Formula> (2)
C6H6N2O

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122.12464

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S1899

>  <Name> (2)
Nicotinamide (NSC 13128)

>  <Synonyms> (2)
Niacinamide, Vitamin PP, Nicotinic acid amide, Vitamin B3, NSC 27452,NSC 13128

>  <Target> (2)
Sirtuin

>  <Form> (2)
free base

>  <CAS> (2)
98-92-0

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

$$$$
Vitamin B12.cdx
csChFnd80/12052509052D

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    3.5485   21.1740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1021   13.8799    0.0000 Co  0  2  0  0  0  0  0  0  0  0  0  0
   11.9222   14.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2882   14.8716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3)
3

>  <Formula> (3)
C63H88CoN14O14P

>  <MolWeight> (3)
1355.365181

>  <Cat> (3)
S1902

>  <Name> (3)
Vitamin B12

>  <Synonyms> (3)
Cobalamin, Cyanocobalamin

>  <Target> (3)
Vitamin

>  <Form> (3)
free base

>  <CAS> (3)
68-19-9

>  <URL> (3)
http://selleckchem.com/products/Vitamin-B12.html

$$$$
Genistein.cdx
csChFnd80/12052509052D

 20 22  0  0  0  0  0  0  0  0999 V2000
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    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
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 15 18  1  0  0  0  0
  1 19  1  0  0  0  0
  5 20  1  0  0  0  0
M  END
>  <Mol_ID> (4)
4

>  <Formula> (4)
C15H10O5

>  <MolWeight> (4)
270.2369

>  <Cat> (4)
S1342

>  <Name> (4)
Genistein (NPI 031L)

>  <Synonyms> (4)
NPI 031L

>  <Target> (4)
EGFR,Topoisomerase

>  <Form> (4)
free base

>  <CAS> (4)
446-72-0

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

$$$$
Ginkgolide B.cdx
csChFnd80/12052509052D

 32 37  0  0  0  0  0  0  0  0999 V2000
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    4.0028    4.5048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9624    3.5680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5318    2.2891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9241    2.4354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5700    3.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914    1.3523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1366    1.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1770    2.6722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6075    3.9512    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8986    5.3206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6862    6.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458    5.0838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5693    2.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8604    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6479    4.8879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318    1.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624    4.7805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    5.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9981    4.7214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9981    3.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9880    2.3315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3894    1.9722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2610    6.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2710    7.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6133    7.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6233    8.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6379    5.8779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1393    4.7574    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  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  4  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  1  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  1  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 11  1  0  0  0  0
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  8 19  1  6  0  0  0
  4 20  1  6  0  0  0
  3 21  1  6  0  0  0
  2 22  1  1  0  0  0
 14 23  1  6  0  0  0
 23 24  1  0  0  0  0
  5 24  1  6  0  0  0
 24 25  2  0  0  0  0
 10 26  1  6  0  0  0
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 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 17 31  1  1  0  0  0
 16 32  2  0  0  0  0
M  END
>  <Mol_ID> (5)
5

>  <Formula> (5)
C20H24O10

>  <MolWeight> (5)
424.39856

>  <Cat> (5)
S1343

>  <Name> (5)
Ginkgolide B

>  <Synonyms> (5)
BN52021

>  <Target> (5)
PAFR

>  <Form> (5)
free base

>  <CAS> (5)
15291-77-7

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

$$$$
resveratrol.cdx
csChFnd80/12052509052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.3476    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4486    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4385    2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0762    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7239    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0627    4.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (6)
6

>  <Formula> (6)
C14H12O3

>  <MolWeight> (6)
228.24328

>  <Cat> (6)
S1396

>  <Name> (6)
Resveratrol (SRT501)

>  <Synonyms> (6)
trans-Resveratrol,SRT501

>  <Target> (6)
AMPK,Apoptosis related,Autophagy,COX,ERK,I¦ÊB/IKK,JNK,Lipoxygenase,Mitophagy,Sirtuin,Src,STAT

>  <Form> (6)
free base

>  <CAS> (6)
501-36-0

>  <URL> (6)
http://selleckchem.com/products/Resveratrol.html

$$$$
Reserpine.cdx
csChFnd80/12052509052D

 47 52  0  0  0  0  0  0  0  0999 V2000
    6.2036   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2036    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4161    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.4161    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6285    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8409    6.9903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8409    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6285    4.8903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8409    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0534    4.8903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0534    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722   10.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722    8.6577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3027   12.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104   12.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875   11.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6569    9.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   11.3614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4161    5.5903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4161    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0638    4.5526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4161    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8409    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0534    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2658    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4783    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4783    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6865    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6865    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8989    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1114    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1114    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8989    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3196    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5320    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3196    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5320    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8989    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1071    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17  2  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  1  0  0  0
  8 25  1  6  0  0  0
  9 26  1  6  0  0  0
 11 27  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 12 31  1  6  0  0  0
 31 32  1  0  0  0  0
 13 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 36  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 38 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Mol_ID> (7)
7

>  <Formula> (7)
C33H40N2O9

>  <MolWeight> (7)
608.6787

>  <Cat> (7)
S1601

>  <Name> (7)
Reserpine

>  <Synonyms> (7)
N/A

>  <Target> (7)
VMAT

>  <Form> (7)
free base

>  <CAS> (7)
50-55-5

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

$$$$
Adenosine.cdx
csChFnd80/12052509052D

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

>  <Formula> (8)
C10H13N5O4

>  <MolWeight> (8)
267.24132

>  <Cat> (8)
S1647

>  <Name> (8)
Adenosine

>  <Synonyms> (8)
N/A

>  <Target> (8)
Adenosine Receptor,Nucleoside Analog/Antimetabolite

>  <Form> (8)
free base

>  <CAS> (8)
58-61-7

>  <URL> (8)
http://selleckchem.com/products/Adenosine(Adenocard).html

$$$$
ESTROGENIC SUBSTANCE (estrone).cdx
csChFnd80/12052509052D

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

>  <Formula> (9)
C18H22O2

>  <MolWeight> (9)
270.36608

>  <Cat> (9)
S1665

>  <Name> (9)
Estrone

>  <Synonyms> (9)
N/A

>  <Target> (9)
Estrogen/progestogen Receptor

>  <Form> (9)
free base

>  <CAS> (9)
53-16-7

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

$$$$
AMINOPHYLLINE (aminophylline).cdx
csChFnd80/12052509052D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.7540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1747    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3829    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    7.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    9.4230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    7.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    6.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    9.1559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    8.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    6.8937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    6.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    9.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   10.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    5.2285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    0.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    2.4322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    0.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   -0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    2.1652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    1.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805   -0.0971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427   -0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    2.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    3.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   -1.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  1  0  0  0  0
 10 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  2  0  0  0  0
 20 29  1  0  0  0  0
 23 30  2  0  0  0  0
M  END
>  <Mol_ID> (10)
10

>  <Formula> (10)
C16H24N10O4

>  <MolWeight> (10)
420.42636

>  <Cat> (10)
S1673

>  <Name> (10)
Aminophylline

>  <Synonyms> (10)
Phyllocontin

>  <Target> (10)
PDE

>  <Form> (10)
Ethylenediamine

>  <CAS> (10)
317-34-0

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

$$$$
estradiol.cdx
csChFnd80/12052509052D

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

>  <Formula> (11)
C18H24O2

>  <MolWeight> (11)
272.38196

>  <Cat> (11)
S1709

>  <Name> (11)
Estradiol

>  <Synonyms> (11)
17¦Â-estradiol, ¦Â-Estradiol, E2, 17¦Â-Oestradiol

>  <Target> (11)
Estrogen/progestogen Receptor,Interleukins

>  <Form> (11)
free base

>  <CAS> (11)
50-28-2

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

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/12052509052D

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

>  <Formula> (12)
C5H5N5S

>  <MolWeight> (12)
167.1917

>  <Cat> (12)
S1774

>  <Name> (12)
Thioguanine (NSC 752)

>  <Synonyms> (12)
NSC 752,6-Thioguanine, 2-Amino-6-purinethiol

>  <Target> (12)
DNA Methyltransferase

>  <Form> (12)
free base

>  <CAS> (12)
154-42-7

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

$$$$
Daidzein.cdx
csChFnd80/12052509052D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 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    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  2 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (13)
13

>  <Formula> (13)
C15H10O4

>  <MolWeight> (13)
254.2375

>  <Cat> (13)
S1849

>  <Name> (13)
Daidzein

>  <Synonyms> (13)
N/A

>  <Target> (13)
PPAR

>  <Form> (13)
free base

>  <CAS> (13)
486-66-8

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

$$$$
MENADIONE (menadione).cdx
csChFnd80/12052509052D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (14)
14

>  <Formula> (14)
C11H8O2

>  <MolWeight> (14)
172.18002

>  <Cat> (14)
S1949

>  <Name> (14)
Menadione (NSC 4170)

>  <Synonyms> (14)
Vitamin K3,NSC 4170

>  <Target> (14)
CDK,DNA/RNA Synthesis,phosphatase

>  <Form> (14)
free base

>  <CAS> (14)
58-27-5

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

$$$$
Methoxsalen.cdx
csChFnd80/12052509052D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  2 14  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (15)
15

>  <Formula> (15)
C12H8O4

>  <MolWeight> (15)
216.18952

>  <Cat> (15)
S1952

>  <Name> (15)
Methoxsalen

>  <Synonyms> (15)
Xanthotoxin, NCI-C55903

>  <Target> (15)
P450 (e.g. CYP17)

>  <Form> (15)
free base

>  <CAS> (15)
298-81-7

>  <URL> (15)
http://selleckchem.com/products/Methoxsalen(Oxsoralen).html

$$$$
Sclareolide.cdx
csChFnd80/12052509052D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.5495    2.7875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5495    1.3875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7620    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.7875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7620    3.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1868    3.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1868    4.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    4.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    3.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    0.9549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5868    3.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5492    2.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0620    4.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9643    1.7975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495    3.9999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  2  1  0  0  0  0
 12 14  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  2 17  1  6  0  0  0
  6 18  1  6  0  0  0
  5 19  1  1  0  0  0
  1 20  1  1  0  0  0
M  END
>  <Mol_ID> (16)
16

>  <Formula> (16)
C16H26O2

>  <MolWeight> (16)
250.37644

>  <Cat> (16)
S2355

>  <Name> (16)
Sclareolide

>  <Synonyms> (16)
Norambreinolide

>  <Target> (16)
Others

>  <Form> (16)
free base

>  <CAS> (16)
564-20-5

>  <URL> (16)
http://selleckchem.com/products/Sclareolide(Norambreinolide).html

$$$$
Shikimic acid.cdx
csChFnd80/12052509052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  1  0  0  0
M  END
>  <Mol_ID> (17)
17

>  <Formula> (17)
C7H10O5

>  <MolWeight> (17)
174.1513

>  <Cat> (17)
S2356

>  <Name> (17)
Shikimic Acid

>  <Synonyms> (17)
Shikimate

>  <Target> (17)
Others

>  <Form> (17)
free base

>  <CAS> (17)
138-59-0

>  <URL> (17)
http://selleckchem.com/products/Shikimic-acid(Shikimate).html

$$$$
Silibinin.cdx
csChFnd80/12052509052D

 35 39  0  0  0  0  0  0  0  0999 V2000
    6.0538    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1159    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3284    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13  8  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  2  0  0  0  0
  2 22  1  6  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 23  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
  1 31  1  1  0  0  0
 31 32  1  0  0  0  0
 14 33  2  0  0  0  0
 18 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
>  <Mol_ID> (18)
18

>  <Formula> (18)
C25H22O10

>  <MolWeight> (18)
482.43618

>  <Cat> (18)
S2357

>  <Name> (18)
Silibinin (NSC 651520)

>  <Synonyms> (18)
Silybin, Silibinin A, Silymarin I, Flavobin

>  <Target> (18)
Others

>  <Form> (18)
free base

>  <CAS> (18)
22888-70-6

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

$$$$
Silymarin.cdx
csChFnd80/12052509052D

 35 39  0  0  0  0  0  0  0  0999 V2000
    2.0976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5927    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2927    1.2082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5927    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.8927    3.6331    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.9927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0927    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6927    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  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 11  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
  6 28  1  0  0  0  0
  1 29  1  0  0  0  0
 29 30  1  0  0  0  0
  7  8  1  0  0  0  0
  8 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 33  2  0  0  0  0
 24 34  1  0  0  0  0
 26 35  1  0  0  0  0
M  END
>  <Mol_ID> (19)
19

>  <Formula> (19)
C25H22O10

>  <MolWeight> (19)
482.43618

>  <Cat> (19)
S2358

>  <Name> (19)
Silymarin

>  <Synonyms> (19)
Silybin B

>  <Target> (19)
Antioxidant

>  <Form> (19)
free base

>  <CAS> (19)
65666-07-1

>  <URL> (19)
http://selleckchem.com/products/Silymarin(Silybin-B).html

$$$$
Sinomenine.cdx
csChFnd80/12052509052D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4207    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 N   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
    7.2789    3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4683    4.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 12 19  2  0  0  0  0
 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> (20)
20

>  <Formula> (20)
C19H23NO4

>  <MolWeight> (20)
329.39022

>  <Cat> (20)
S2359

>  <Name> (20)
Sinomenine

>  <Synonyms> (20)
Cucoline, Kukoline

>  <Target> (20)
Immunology & Inflammation related

>  <Form> (20)
free base

>  <CAS> (20)
115-53-7

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

$$$$
Synephrine.cdx
csChFnd80/12052509052D

 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> (21)
21

>  <Formula> (21)
C9H13NO2

>  <MolWeight> (21)
167.20502

>  <Cat> (21)
S2362

>  <Name> (21)
Synephrine

>  <Synonyms> (21)
Oxedrine

>  <Target> (21)
Adrenergic Receptor

>  <Form> (21)
free base

>  <CAS> (21)
94-07-5

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

$$$$
Tangeretin.cdx
csChFnd80/12052509052D

 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
    9.8309    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    9.8309    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4640    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
  1 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 21  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (22)
22

>  <Formula> (22)
C20H20O7

>  <MolWeight> (22)
372.3686

>  <Cat> (22)
S2363

>  <Name> (22)
Tangeretin

>  <Synonyms> (22)
Tangeritin

>  <Target> (22)
Antioxidant

>  <Form> (22)
free base

>  <CAS> (22)
481-53-8

>  <URL> (22)
http://selleckchem.com/products/Tangeretin(Tangeritin).html

$$$$
Tanshinone IIA.cdx
csChFnd80/12052509052D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.2166    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.4291    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    7.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  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> (23)
23

>  <Formula> (23)
C19H18O3

>  <MolWeight> (23)
294.34442

>  <Cat> (23)
S2365

>  <Name> (23)
Tanshinone IIA

>  <Synonyms> (23)
Tanshinone B

>  <Target> (23)
Lipase

>  <Form> (23)
free base

>  <CAS> (23)
568-72-9

>  <URL> (23)
http://selleckchem.com/products/Tanshinone-IIA(Tanshinone-B).html

$$$$

csChFnd80/12052509052D

 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  2  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  0  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  2  0  0  0  0  0  0  0  0  0
    8.4828    7.5124    0.0000 C   0  0  2  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
    7.2746    8.2100    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
    6.0580    4.7124    0.0000 C   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
    0.0000    1.2149    0.0000 O   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
    9.6953    9.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 22 25  1  1  0  0  0
 18 26  1  1  0  0  0
  9 27  1  1  0  0  0
  5 28  1  1  0  0  0
  2 29  1  1  0  0  0
  4 30  1  6  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 21 33  1  6  0  0  0
 17 34  1  1  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
>  <Mol_ID> (24)
24

>  <Formula> (24)
C30H48O3

>  <MolWeight> (24)
456.70032

>  <Cat> (24)
S2370

>  <Name> (24)
Ursolic Acid

>  <Synonyms> (24)
NSC 167406, NSC-4060, Prunol, Urson, Malol

>  <Target> (24)
Others

>  <Form> (24)
free base

>  <CAS> (24)
77-52-1

>  <URL> (24)
http://selleckchem.com/products/Ursolic-acid(Malol).html

$$$$
Vanillylacetone.cdx
csChFnd80/12052509052D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (25)
25

>  <Formula> (25)
C11H14O3

>  <MolWeight> (25)
194.22706

>  <Cat> (25)
S2371

>  <Name> (25)
Vanillylacetone

>  <Synonyms> (25)
NSC 15335

>  <Target> (25)
NF-¦ÊB

>  <Form> (25)
free base

>  <CAS> (25)
122-48-5

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

$$$$
Ammonium Glycyrrhizinate.cdx
csChFnd80/12052509052D

 64 69  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1201    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9077    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9699    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9699    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7575    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    7.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4825    4.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    5.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7373   10.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9398   10.9011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1634   10.2208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3644   10.9011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3644   12.3009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1634   12.9812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9398   12.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1690   14.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5697   10.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5697   13.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1690    8.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9636   15.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3800   15.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7274   11.6011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1416    0.2188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  6  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
  4 30  1  6  0  0  0
  5 31  1  6  0  0  0
  1 32  1  1  0  0  0
  1 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 13 36  2  0  0  0  0
  9 37  1  1  0  0  0
 12 38  1  1  0  0  0
 17 39  1  1  0  0  0
 24 40  1  1  0  0  0
 26 41  1  1  0  0  0
 28 42  1  1  0  0  0
 11 43  1  6  0  0  0
 18 44  1  6  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 27 47  1  6  0  0  0
 41 48  1  0  0  0  0
 41 49  2  0  0  0  0
 29 50  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 51  1  0  0  0  0
 55 57  1  6  0  0  0
 53 58  1  6  0  0  0
 54 59  1  1  0  0  0
 52 60  1  1  0  0  0
 57 61  2  0  0  0  0
 57 62  1  0  0  0  0
 51 63  1  1  0  0  0
M  END
>  <Mol_ID> (26)
26

>  <Formula> (26)
C42H65NO16

>  <MolWeight> (26)
839.9626

>  <Cat> (26)
S2376

>  <Name> (26)
Ammonium Glycyrrhizinate

>  <Synonyms> (26)
AMGZ, Glycyram, Glycyrrhizin ammonium salt, Glycyrrhizic acid ammonium salt

>  <Target> (26)
Dehydrogenase,High-mobility Group

>  <Form> (26)
Glycyrrhizic acid salt

>  <CAS> (26)
1407-03-0

>  <URL> (26)
http://selleckchem.com/products/Ammonium-Glycyrrhizinate(AMGZ).html

$$$$
Biochanin A.cdx
csChFnd80/12052509052D

 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
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 11  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> (27)
27

>  <Formula> (27)
C16H12O5

>  <MolWeight> (27)
284.26348

>  <Cat> (27)
S2377

>  <Name> (27)
Biochanin A

>  <Synonyms> (27)
4-Methylgenistein

>  <Target> (27)
FAAH

>  <Form> (27)
free base

>  <CAS> (27)
491-80-5

>  <URL> (27)
http://selleckchem.com/products/Biochanin-A(4-Methylgenistein).html

$$$$
Dioscin.cdx
csChFnd80/12052509052D

 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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 14 45  1  1  0  0  0
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 11 50  1  6  0  0  0
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 31 68  1  6  0  0  0
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M  END
>  <Mol_ID> (28)
28

>  <Formula> (28)
C45H72O16

>  <MolWeight> (28)
869.04358

>  <Cat> (28)
S2379

>  <Name> (28)
Dioscin

>  <Synonyms> (28)
Collettiside III, Saponin

>  <Target> (28)
Others

>  <Form> (28)
free base

>  <CAS> (28)
19057-60-4

>  <URL> (28)
http://selleckchem.com/products/Dioscin(Collettiside-III).html

$$$$
Diosmetin.cdx
csChFnd80/12052509052D

 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> (29)
29

>  <Formula> (29)
C16H12O6

>  <MolWeight> (29)
300.26288

>  <Cat> (29)
S2380

>  <Name> (29)
Diosmetin

>  <Synonyms> (29)
Luteolin 4-methyl ether

>  <Target> (29)
P450 (e.g. CYP17)

>  <Form> (29)
free base

>  <CAS> (29)
520-34-3

>  <URL> (29)
http://selleckchem.com/products/Diosmetin(Luteolin-4-methyl-ether).html

$$$$
D-Mannitol.cdx
csChFnd80/12052509052D

 12 11  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (30)
30

>  <Formula> (30)
C6H14O6

>  <MolWeight> (30)
182.17176

>  <Cat> (30)
S2381

>  <Name> (30)
D-Mannitol

>  <Synonyms> (30)
Osmitrol

>  <Target> (30)
Others

>  <Form> (30)
free base

>  <CAS> (30)
69-65-8

>  <URL> (30)
http://selleckchem.com/products/D-Mannitol(Osmitrol).html

$$$$
Gastrodin.cdx
csChFnd80/12052509052D

 20 21  0  0  0  0  0  0  0  0999 V2000
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    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    3.4951    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
    1.2124    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  0  0  0
  6  8  1  1  0  0  0
  2  9  1  1  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
  1 18  1  6  0  0  0
  3 19  1  6  0  0  0
  8 20  1  0  0  0  0
M  END
>  <Mol_ID> (31)
31

>  <Formula> (31)
C13H18O7

>  <MolWeight> (31)
286.27782

>  <Cat> (31)
S2383

>  <Name> (31)
Gastrodin

>  <Synonyms> (31)
Gastrodine

>  <Target> (31)
Immunology & Inflammation related

>  <Form> (31)
free base

>  <CAS> (31)
62499-27-8

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

$$$$
Hordenine.cdx
csChFnd80/12052509052D

 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
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 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
    7.2662    0.0024    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (32)
32

>  <Formula> (32)
C10H15NO

>  <MolWeight> (32)
165.2322

>  <Cat> (32)
S2385

>  <Name> (32)
Hordenine

>  <Synonyms> (32)
N/A

>  <Target> (32)
Antibiotics,Bacterial

>  <Form> (32)
free base

>  <CAS> (32)
539-15-1

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

$$$$
L-carnitine.cdx
csChFnd80/12052509052D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.4024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  6  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
M  END
>  <Mol_ID> (33)
33

>  <Formula> (33)
C7H15NO3

>  <MolWeight> (33)
161.1989

>  <Cat> (33)
S2388

>  <Name> (33)
L-carnitine

>  <Synonyms> (33)
Levocarnitine,Carnitor, vitamin BT, Karnitin,L(-)-Carnitine

>  <Target> (33)
Others

>  <Form> (33)
quaternary-N  salt

>  <CAS> (33)
541-15-1

>  <URL> (33)
http://selleckchem.com/products/L-carnitine(Levocarnitine).html

$$$$
Naringin Dihydrochalcone.cdx
csChFnd80/12052509052D

 42 45  0  0  0  0  0  0  0  0999 V2000
    8.4307    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4307    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434    9.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8562    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8562    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434    6.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434   10.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    9.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2733    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4818    9.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6904    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647   10.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9032    9.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1159    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1159    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9032    6.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6904    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3245    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2221    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0136    7.3584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0136    8.7588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8008    9.4590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5880    8.7588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5880    7.3584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8008    6.6582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8008   10.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922   11.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8296    4.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    3.4673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4005    4.1391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2044    3.4673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2044    2.0673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4005    1.3955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6293    2.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8420    2.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    5.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    9.4565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
  1 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 23 27  1  1  0  0  0
 25 28  1  1  0  0  0
 27 29  1  0  0  0  0
 26 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 31 37  1  1  0  0  0
 35 38  1  1  0  0  0
 33 39  1  1  0  0  0
 32 40  1  1  0  0  0
 34 41  1  6  0  0  0
 24 42  1  6  0  0  0
M  END
>  <Mol_ID> (34)
34

>  <Formula> (34)
C27H34O14

>  <MolWeight> (34)
582.55046

>  <Cat> (34)
S2389

>  <Name> (34)
Naringin Dihydrochalcone

>  <Synonyms> (34)
N/A

>  <Target> (34)
P450 (e.g. CYP17)

>  <Form> (34)
free base

>  <CAS> (34)
18916-17-1

>  <URL> (34)
http://selleckchem.com/products/Naringin-Dihydrochalcone(Naringin-DC).html

$$$$
Polydatin.cdx
csChFnd80/12052509052D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
  6 24  1  1  0  0  0
  2 25  1  1  0  0  0
  1 26  1  6  0  0  0
  3 27  1  6  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (35)
35

>  <Formula> (35)
C20H22O8

>  <MolWeight> (35)
390.38388

>  <Cat> (35)
S2390

>  <Name> (35)
Polydatin

>  <Synonyms> (35)
Piceid

>  <Target> (35)
Phospholipase (e.g. PLA)

>  <Form> (35)
free base

>  <CAS> (35)
65914-17-2

>  <URL> (35)
http://selleckchem.com/products/Polydatin(Piceid).html

$$$$
Synephrine hydrochloride.cdx
csChFnd80/12052509052D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.5736    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5736    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9985    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9985    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4149    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6231    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8314    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8417    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (36)
36

>  <Formula> (36)
C9H14ClNO2

>  <MolWeight> (36)
203.66596

>  <Cat> (36)
S2438

>  <Name> (36)
Synephrine HCl

>  <Synonyms> (36)
N/A

>  <Target> (36)
Adrenergic Receptor

>  <Form> (36)
Hydrochloride

>  <CAS> (36)
5985-28-4

>  <URL> (36)
http://selleckchem.com/products/synephrine-hcl.html

$$$$
Quercetin.cdx
csChFnd80/12052509052D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  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> (37)
37

>  <Formula> (37)
C15H10O7

>  <MolWeight> (37)
302.2357

>  <Cat> (37)
S2391

>  <Name> (37)
Quercetin (NSC 9221)

>  <Synonyms> (37)
Sophoretin, C.I. 75720

>  <Target> (37)
Apoptosis related,Autophagy,Mitophagy,PI3K,PKC,Sirtuin,Src

>  <Form> (37)
Free Base

>  <CAS> (37)
117-39-5

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

$$$$
Sesamin.cdx
csChFnd80/12052509052D

 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
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9999    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0403    3.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4709    4.3133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0786    4.1670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7620    5.6827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5495    6.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091    5.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6911    4.0211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8584    4.4591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0365    6.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1691    5.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4481    5.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
 14 18  1  6  0  0  0
 13 19  1  6  0  0  0
 15 20  1  6  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (38)
38

>  <Formula> (38)
C20H18O6

>  <MolWeight> (38)
354.35332

>  <Cat> (38)
S2392

>  <Name> (38)
Sesamin

>  <Synonyms> (38)
Fagarol, Fsesamin

>  <Target> (38)
Others

>  <Form> (38)
free base

>  <CAS> (38)
607-80-7

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

$$$$
Sorbitol.cdx
csChFnd80/12052509052D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  6  0  0  0
  4 10  1  1  0  0  0
  5 11  1  1  0  0  0
  6 12  1  1  0  0  0
M  END
>  <Mol_ID> (39)
39

>  <Formula> (39)
C6H14O6

>  <MolWeight> (39)
182.17176

>  <Cat> (39)
S2393

>  <Name> (39)
Sorbitol

>  <Synonyms> (39)
Glucitol

>  <Target> (39)
Others

>  <Form> (39)
free base

>  <CAS> (39)
50-70-4

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

$$$$
Naringenin.cdx
csChFnd80/12052509052D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  6  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (40)
40

>  <Formula> (40)
C15H12O5

>  <MolWeight> (40)
272.25278

>  <Cat> (40)
S2394

>  <Name> (40)
Naringenin

>  <Synonyms> (40)
NSC 34875, S-Dihydrogenistein, NSC 11855, Salipurol

>  <Target> (40)
P450 (e.g. CYP17)

>  <Form> (40)
free base

>  <CAS> (40)
480-41-1

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

$$$$
Salidroside.cdx
csChFnd80/12052509052D

 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
    3.6331    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  3  8  1  1  0  0  0
  5  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  2 19  1  6  0  0  0
  4 20  1  6  0  0  0
  7 21  1  0  0  0  0
M  END
>  <Mol_ID> (41)
41

>  <Formula> (41)
C14H20O7

>  <MolWeight> (41)
300.3044

>  <Cat> (41)
S2396

>  <Name> (41)
Salidroside

>  <Synonyms> (41)
Rhodioloside

>  <Target> (41)
Mitophagy,mTOR,PREP

>  <Form> (41)
free base

>  <CAS> (41)
10338-51-9

>  <URL> (41)
http://selleckchem.com/products/Salidroside-Rhodioloside.html

$$$$
Palmatine hydrochloride.cdx
csChFnd80/12052509052D

 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
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6976    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
    8.4828    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402    0.4472    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
 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> (42)
42

>  <Formula> (42)
C21H22ClNO4

>  <MolWeight> (42)
387.85668

>  <Cat> (42)
S2397

>  <Name> (42)
Palmatine chloride

>  <Synonyms> (42)
N/A

>  <Target> (42)
Calcium Channel

>  <Form> (42)
Chloride

>  <CAS> (42)
10605-02-4

>  <URL> (42)
http://selleckchem.com/products/Palmatine-chloride.html

$$$$
dextrose.cdx
csChFnd80/12052509052D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  1  0  0  0
  5 10  1  1  0  0  0
  6 11  1  1  0  0  0
  7 12  2  0  0  0  0
M  END
>  <Mol_ID> (43)
43

>  <Formula> (43)
C6H12O6

>  <MolWeight> (43)
180.15588

>  <Cat> (43)
S2123

>  <Name> (43)
Dextrose

>  <Synonyms> (43)
D-glucose

>  <Target> (43)
Others

>  <Form> (43)
free base

>  <CAS> (43)
50-99-7

>  <URL> (43)
http://selleckchem.com/products/Dextrose(D-glucose).html

$$$$
Biotin.cdx
csChFnd80/12052509052D

 18 19  0  0  0  0  0  0  0  0999 V2000
   10.7008    2.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5545    3.9277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1851    4.2188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4851    3.0063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4218    1.9659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2483    5.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1156    3.2974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9693    4.6897    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    2.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034    1.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438    2.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0752    2.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9132    1.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7851    1.7939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8851    5.4312    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
  1  5  1  0  0  0  0
  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
  7 13  1  6  0  0  0
  1 16  2  0  0  0  0
  4 17  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (44)
44

>  <Formula> (44)
C10H16N2O3S

>  <MolWeight> (44)
244.31064

>  <Cat> (44)
S3130

>  <Name> (44)
Biotin (Vitamin B7)

>  <Synonyms> (44)
N/A

>  <Target> (44)
Dyes,Vitamin

>  <Form> (44)
free base

>  <CAS> (44)
58-85-5

>  <URL> (44)
http://selleckchem.com/products/biotin-vitamin-b7.html

$$$$
Daphnetin.cdx
csChFnd80/12052509052D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    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
  6 12  1  0  0  0  0
  9 13  2  0  0  0  0
M  END
>  <Mol_ID> (45)
45

>  <Formula> (45)
C9H6O4

>  <MolWeight> (45)
178.14154

>  <Cat> (45)
S2554

>  <Name> (45)
Daphnetin

>  <Synonyms> (45)
N/A

>  <Target> (45)
EGFR,PKA,PKC

>  <Form> (45)
free base

>  <CAS> (45)
486-35-1

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

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/12052509052D

 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
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 O   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
    6.0496    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6827    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 14 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 22 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
>  <Mol_ID> (46)
46

>  <Formula> (46)
C22H18O11

>  <MolWeight> (46)
458.37172

>  <Cat> (46)
S2250

>  <Name> (46)
(-)-Epigallocatechin Gallate

>  <Synonyms> (46)
EGCG

>  <Target> (46)
DNA Methyltransferase,EGFR,Fatty Acid Synthase,HER2,Telomerase

>  <Form> (46)
free base

>  <CAS> (46)
989-51-5

>  <URL> (46)
http://selleckchem.com/products/(-)-Epigallocatechin-gallate.html

$$$$
AESCULIN.cdx
csChFnd80/12052509052D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.6289    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4976    0.0000 C   0  0  1  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
    4.8413    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  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
  9 12  2  0  0  0  0
  2 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  1  0  0  0
 18 21  1  1  0  0  0
 20 22  1  0  0  0  0
 17 23  1  6  0  0  0
 19 24  1  6  0  0  0
M  END
>  <Mol_ID> (47)
47

>  <Formula> (47)
C15H16O9

>  <MolWeight> (47)
340.28214

>  <Cat> (47)
S2258

>  <Name> (47)
Esculin

>  <Synonyms> (47)
Aesculin

>  <Target> (47)
Others

>  <Form> (47)
free base

>  <CAS> (47)
531-75-9

>  <URL> (47)
http://selleckchem.com/products/Aesculin(Esculin).html

$$$$
Andrographolide.cdx
csChFnd80/12052509052D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.0523    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0523    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2647    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4772    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4772    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8441    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  4  1  0  0  0  0
  1 11  1  6  0  0  0
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 10 14  1  6  0  0  0
 13 15  1  0  0  0  0
  9 16  2  0  0  0  0
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M  END
>  <Mol_ID> (48)
49

>  <Formula> (48)
C20H30O5

>  <MolWeight> (48)
350.4492

>  <Cat> (48)
S2261

>  <Name> (48)
Andrographolide

>  <Synonyms> (48)
N/A

>  <Target> (48)
NF-¦ÊB

>  <Form> (48)
free base

>  <CAS> (48)
5508-58-7

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

$$$$
Apigenin.cdx
csChFnd80/12052509052D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 19 14  1  0  0  0  0
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M  END
>  <Mol_ID> (49)
50

>  <Formula> (49)
C15H10O5

>  <MolWeight> (49)
270.2369

>  <Cat> (49)
S2262

>  <Name> (49)
Apigenin (LY 080400)

>  <Synonyms> (49)
NSC 83244

>  <Target> (49)
P450 (e.g. CYP17)

>  <Form> (49)
free base

>  <CAS> (49)
520-36-5

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

$$$$
Arbutin.cdx
csChFnd80/12052509052D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0538    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  6  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  9  1  0  0  0  0
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 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
  2 19  1  6  0  0  0
M  END
>  <Mol_ID> (50)
51

>  <Formula> (50)
C12H16O7

>  <MolWeight> (50)
272.25124

>  <Cat> (50)
S2263

>  <Name> (50)
Arbutin

>  <Synonyms> (50)
Uva,p-Arbutin, ¦Â-Arbutin

>  <Target> (50)
Tyrosinase

>  <Form> (50)
free base

>  <CAS> (50)
497-76-7

>  <URL> (50)
http://selleckchem.com/products/Arbutin(Uva,-p-Arbutin).html

$$$$
Baicalein.cdx
csChFnd80/12052509052D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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  1  2  2  0  0  0  0
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 10  5  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
M  END
>  <Mol_ID> (51)
52

>  <Formula> (51)
C15H10O5

>  <MolWeight> (51)
270.2369

>  <Cat> (51)
S2268

>  <Name> (51)
Baicalein

>  <Synonyms> (51)
N/A

>  <Target> (51)
P450 (e.g. CYP17),PREP

>  <Form> (51)
free base

>  <CAS> (51)
491-67-8

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

$$$$
Baicalin.cdx
csChFnd80/12052509052D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1159    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5408    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  6  0  0  0
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  8 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 14 25  1  0  0  0  0
 18 26  2  0  0  0  0
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  1 28  1  6  0  0  0
  2 29  1  1  0  0  0
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 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (52)
53

>  <Formula> (52)
C21H18O11

>  <MolWeight> (52)
446.36102

>  <Cat> (52)
S2269

>  <Name> (52)
Baicalin (NSC-661431)

>  <Synonyms> (52)
N/A

>  <Target> (52)
GABA Receptor,PREP

>  <Form> (52)
free base

>  <CAS> (52)
21967-41-9

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

$$$$
Berberine  Hydrochloride.cdx
csChFnd80/12052509052D

 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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    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    7.2704    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6953    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7357    7.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1662    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7739    8.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6214    0.0802    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (53)
54

>  <Formula> (53)
C20H18ClNO4

>  <MolWeight> (53)
371.81422

>  <Cat> (53)
S2271

>  <Name> (53)
Berberine chloride (NSC 646666)

>  <Synonyms> (53)
Natural Yellow 18 chloride

>  <Target> (53)
Anti-infection,Apoptosis related,Autophagy,Bcl-2,Caspase,IAP,JNK,p38 MAPK,P450 (e.g. CYP17),PARP,ROS,Topoisomerase

>  <Form> (53)
chloride

>  <CAS> (53)
633-65-8

>  <URL> (53)
http://selleckchem.com/products/Berberine-Hydrochloride.html

$$$$
Bilobalide.cdx
csChFnd80/12052509052D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.2921    5.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    4.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    3.4147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9921    3.4147    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4247    4.7462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1595    2.0832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2921    1.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247    2.0832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1247    2.5918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2574    3.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8247    4.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    4.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    3.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    2.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    5.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5842    2.9836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4770    2.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6372    1.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9895    1.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4551    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6271    0.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1247    5.9586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624    0.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    0.8708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  4  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  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> (54)
55

>  <Formula> (54)
C15H18O8

>  <MolWeight> (54)
326.29862

>  <Cat> (54)
S2276

>  <Name> (54)
Bilobalide

>  <Synonyms> (54)
N/A

>  <Target> (54)
Others

>  <Form> (54)
free base

>  <CAS> (54)
33570-04-6

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

$$$$
Caffeic acid.cdx
csChFnd80/12052509052D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (55)
56

>  <Formula> (55)
C9H8O4

>  <MolWeight> (55)
180.15742

>  <Cat> (55)
S2277

>  <Name> (55)
Caffeic Acid

>  <Synonyms> (55)
N/A

>  <Target> (55)
Lipoxygenase,TRP Channel

>  <Form> (55)
free base

>  <CAS> (55)
331-39-5

>  <URL> (55)
http://selleckchem.com/products/Caffeic-acid.html

$$$$
Chlorogenic acid.cdx
csChFnd80/12052509052D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  6  0  0  0
  4  9  1  1  0  0  0
  6 10  1  1  0  0  0
  6 11  1  6  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 14 25  2  0  0  0  0
M  END
>  <Mol_ID> (56)
57

>  <Formula> (56)
C16H18O9

>  <MolWeight> (56)
354.30872

>  <Cat> (56)
S2280

>  <Name> (56)
Chlorogenic Acid

>  <Synonyms> (56)
NSC 407296, Heriguard

>  <Target> (56)
Others

>  <Form> (56)
free base

>  <CAS> (56)
327-97-9

>  <URL> (56)
http://selleckchem.com/products/Chlorogenic-acid.html

$$$$
Chrysin.cdx
csChFnd80/12052509052D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (57)
58

>  <Formula> (57)
C15H10O4

>  <MolWeight> (57)
254.2375

>  <Cat> (57)
S2281

>  <Name> (57)
Chrysin

>  <Synonyms> (57)
NSC 407436

>  <Target> (57)
Others

>  <Form> (57)
free base

>  <CAS> (57)
480-40-0

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

$$$$
Cytisine.cdx
csChFnd80/12052509052D

 14 16  0  0  0  0  0  0  0  0999 V2000
    3.3799    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3799    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899    4.4851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9899    4.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.1052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3899    1.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048    2.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  2  1  0  0  0  0
  3 13  2  0  0  0  0
  7 14  1  1  0  0  0
 11 14  1  1  0  0  0
M  END
>  <Mol_ID> (58)
59

>  <Formula> (58)
C11H14N2O

>  <MolWeight> (58)
190.24166

>  <Cat> (58)
S2287

>  <Name> (58)
Cytisine

>  <Synonyms> (58)
Baphitoxine,Sophorine

>  <Target> (58)
AChR

>  <Form> (58)
free base

>  <CAS> (58)
485-35-8

>  <URL> (58)
http://selleckchem.com/products/Cytisine(Baphitoxine,-Sophorine).html

$$$$
Emodin.cdx
csChFnd80/12052509052D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  5  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  6 17  2  0  0  0  0
  3 18  2  0  0  0  0
 14 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (59)
60

>  <Formula> (59)
C15H10O5

>  <MolWeight> (59)
270.2369

>  <Cat> (59)
S2295

>  <Name> (59)
Emodin

>  <Synonyms> (59)
N/A

>  <Target> (59)
Dehydrogenase

>  <Form> (59)
free base

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

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

$$$$
Enoxolone.cdx
csChFnd80/12052509052D

 38 42  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 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  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183    3.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7053    9.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852    9.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8977    8.6851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852   10.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  2 23  1  1  0  0  0
  3 24  1  0  0  0  0
  5 25  1  1  0  0  0
  9 26  1  1  0  0  0
 18 27  1  1  0  0  0
 17 28  1  1  0  0  0
  2 29  1  6  0  0  0
  3 30  1  0  0  0  0
  4 31  1  6  0  0  0
 10 32  1  6  0  0  0
 11 33  1  6  0  0  0
 21 34  1  6  0  0  0
 21 35  1  1  0  0  0
 14 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  2  0  0  0  0
M  END
>  <Mol_ID> (60)
61

>  <Formula> (60)
C30H46O4

>  <MolWeight> (60)
470.68384

>  <Cat> (60)
S2296

>  <Name> (60)
Enoxolone

>  <Synonyms> (60)
Glycyrrhetin

>  <Target> (60)
Dehydrogenase

>  <Form> (60)
free base

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

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

$$$$
Fisetin.cdx
csChFnd80/12052509052D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    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
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  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  2  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
>  <Mol_ID> (61)
62

>  <Formula> (61)
C15H10O6

>  <MolWeight> (61)
286.2363

>  <Cat> (61)
S2298

>  <Name> (61)
Fisetin

>  <Synonyms> (61)
N/A

>  <Target> (61)
Sirtuin

>  <Form> (61)
free base

>  <CAS> (61)
528-48-3

>  <URL> (61)
http://selleckchem.com/products/Fisetin(Fustel).html

$$$$
Formononetin.cdx
csChFnd80/12052509052D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  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  2  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (62)
63

>  <Formula> (62)
C16H12O4

>  <MolWeight> (62)
268.26408

>  <Cat> (62)
S2299

>  <Name> (62)
Formononetin

>  <Synonyms> (62)
Formononetol, Biochanin B

>  <Target> (62)
Others

>  <Form> (62)
free base

>  <CAS> (62)
485-72-3

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

$$$$
Fumalic acid.cdx
csChFnd80/12052509052D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (63)
64

>  <Formula> (63)
C10H10O4

>  <MolWeight> (63)
194.184

>  <Cat> (63)
S2300

>  <Name> (63)
Ferulic Acid

>  <Synonyms> (63)
Fumalic Acid

>  <Target> (63)
FGFR

>  <Form> (63)
free base

>  <CAS> (63)
1135-24-6

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

$$$$
Glycyrrhizic acid.cdx
csChFnd80/12052509052D

 61 67  0  0  0  0  0  0  0  0999 V2000
    9.6869    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8993    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7490    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7490    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    9.7879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9615   10.4879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3863   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3863   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   12.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9615   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    9.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    5.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1840   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  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
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 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  2 23  1  1  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 18 26  1  1  0  0  0
 17 27  1  1  0  0  0
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 28 30  2  0  0  0  0
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  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 21 40  1  6  0  0  0
 11 41  1  6  0  0  0
 10 42  1  6  0  0  0
  4 43  1  6  0  0  0
 37 44  1  6  0  0  0
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 45 46  1  0  0  0  0
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 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 46  1  0  0  0  0
 36 52  1  1  0  0  0
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 50 54  1  1  0  0  0
 48 55  1  1  0  0  0
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 51 57  1  6  0  0  0
 55 58  1  0  0  0  0
 55 59  2  0  0  0  0
 52 60  1  0  0  0  0
 52 61  2  0  0  0  0
M  END
>  <Mol_ID> (64)
65

>  <Formula> (64)
C42H62O16

>  <MolWeight> (64)
822.93208

>  <Cat> (64)
S2302

>  <Name> (64)
Glycyrrhizin (NSC 167409)

>  <Synonyms> (64)
N/A

>  <Target> (64)
Dehydrogenase,High-mobility Group,MAO

>  <Form> (64)
free base

>  <CAS> (64)
1405-86-3

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

$$$$
Gramine.cdx
csChFnd80/12052509052D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4857    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (65)
66

>  <Formula> (65)
C11H14N2

>  <MolWeight> (65)
174.24226

>  <Cat> (65)
S2304

>  <Name> (65)
Gramine

>  <Synonyms> (65)
N/A

>  <Target> (65)
ADC Cytotoxin,AdipoR,Adrenergic Receptor

>  <Form> (65)
free base

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

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

$$$$

csChFnd80/12052509052D

 67 73  0  0  0  0  0  0  0  0999 V2000
    8.8495  -10.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495  -11.6925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0619  -12.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2743  -11.6925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2743  -10.2925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0619   -9.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4868  -12.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6992  -11.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6992  -10.2925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4868   -9.5925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9116   -9.5925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9116   -8.1925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6992   -7.4925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4868   -8.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2431  -10.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0660   -8.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2431   -7.7599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.2743   -8.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6992   -8.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6992   -6.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4330  -10.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0436   -6.1419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2561   -6.8419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2561   -8.2419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4685   -8.9419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.6809   -8.2419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.6809   -6.8419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4685   -6.1419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6642   -7.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8892   -6.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4685  -10.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6809  -11.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7619  -13.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9742   -5.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5742   -5.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8742   -4.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4742   -4.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7767   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 12  1  0  0  0  0
  2 18  1  1  0  0  0
 19 18  1  1  0  0  0
  5 20  1  1  0  0  0
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 13 22  1  1  0  0  0
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 28 19  1  0  0  0  0
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 28 30  1  6  0  0  0
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 10 32  1  6  0  0  0
 11 33  1  6  0  0  0
 27 34  1  1  0  0  0
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 35 36  1  0  0  0  0
 17 37  1  0  0  0  0
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 39 40  1  0  0  0  0
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 43 44  1  0  0  0  0
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 43 46  1  1  0  0  0
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 49 48  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
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 54 49  1  0  0  0  0
 53 55  1  1  0  0  0
 44 56  1  6  0  0  0
 42 57  1  6  0  0  0
 54 58  1  6  0  0  0
 52 59  1  6  0  0  0
  3 60  1  0  0  0  0
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 37 62  1  0  0  0  0
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 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
M  END
>  <Mol_ID> (66)
67

>  <Formula> (66)
C47H80O17

>  <MolWeight> (66)
917.1279

>  <Cat> (66)
S2306

>  <Name> (66)
Gynostemma Extract

>  <Synonyms> (66)
Gynostemma Pentaphyllum, Gypenoside

>  <Target> (66)
Others

>  <Form> (66)
free base

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

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

$$$$
Hesperetin.cdx
csChFnd80/12052509052D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
   12.1075    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  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  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 15 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (67)
68

>  <Formula> (67)
C16H14O6

>  <MolWeight> (67)
302.27876

>  <Cat> (67)
S2308

>  <Name> (67)
Hesperetin

>  <Synonyms> (67)
N/A

>  <Target> (67)
Histamine Receptor,TGF-beta/Smad

>  <Form> (67)
free base

>  <CAS> (67)
520-33-2

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

$$$$
Hesperidin.cdx
csChFnd80/12052509052D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2704    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    9.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657   11.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   12.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   11.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   13.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   12.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   13.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  1  0  0  0  0
  2  9  1  6  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  5 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  1  0  0  0
  3 29  1  1  0  0  0
 15 30  1  1  0  0  0
 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 28  1  0  0  0  0
 16 36  1  6  0  0  0
 14 37  1  6  0  0  0
  4 38  1  6  0  0  0
 27 39  2  0  0  0  0
 34 40  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
>  <Mol_ID> (68)
69

>  <Formula> (68)
C28H34O15

>  <MolWeight> (68)
610.56056

>  <Cat> (68)
S2309

>  <Name> (68)
Hesperidin

>  <Synonyms> (68)
Cirantin

>  <Target> (68)
Others

>  <Form> (68)
free base

>  <CAS> (68)
520-26-3

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

$$$$
Honokiol.cdx
csChFnd80/12052509052D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (69)
70

>  <Formula> (69)
C18H18O2

>  <MolWeight> (69)
266.33432

>  <Cat> (69)
S2310

>  <Name> (69)
Honokiol (NSC 293100)

>  <Synonyms> (69)
N/A

>  <Target> (69)
Akt,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,HCV,MEK

>  <Form> (69)
free base

>  <CAS> (69)
35354-74-6

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

$$$$
Icariin.cdx
csChFnd80/12052509052D

 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
    1.2082    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    7.6951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    4.8455    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828   11.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911   12.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Mol_ID> (70)
71

>  <Formula> (70)
C33H40O15

>  <MolWeight> (70)
676.6617

>  <Cat> (70)
S2312

>  <Name> (70)
Icariin

>  <Synonyms> (70)
N/A

>  <Target> (70)
PDE

>  <Form> (70)
free base

>  <CAS> (70)
489-32-7

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

$$$$
Kaempferol.cdx
csChFnd80/12052509052D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 17 13  1  0  0  0  0
  1 18  1  0  0  0  0
  3 19  1  0  0  0  0
  7 20  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (71)
72

>  <Formula> (71)
C15H10O6

>  <MolWeight> (71)
286.2363

>  <Cat> (71)
S2314

>  <Name> (71)
Kaempferol (NSC 407289)

>  <Synonyms> (71)
Robigenin

>  <Target> (71)
Estrogen/progestogen Receptor,Fatty Acid Synthase

>  <Form> (71)
free base

>  <CAS> (71)
520-18-3

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

$$$$
Kinetin.cdx
csChFnd80/12052509052D

 16 18  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    7.1180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    8.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    8.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922    7.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
M  END
>  <Mol_ID> (72)
73

>  <Formula> (72)
C10H9N5O

>  <MolWeight> (72)
215.21136

>  <Cat> (72)
S2316

>  <Name> (72)
Kinetin

>  <Synonyms> (72)
6-Furfuryladenine

>  <Target> (72)
Others

>  <Form> (72)
free base

>  <CAS> (72)
525-79-1

>  <URL> (72)
http://selleckchem.com/products/Kinetin(6-Furfuryladenine).html

$$$$
L(+)-Rhamnose Monohydrate.cdx
csChFnd80/12052509052D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.3951    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0951    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4951    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1951    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4951    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3976    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4472    0.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  6  0  0  0
  3  8  1  6  0  0  0
  2  9  1  6  0  0  0
  1 10  1  1  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (73)
74

>  <Formula> (73)
C6H14O6

>  <MolWeight> (73)
182.17176

>  <Cat> (73)
S2317

>  <Name> (73)
L-(+)-Rhamnose Monohydrate

>  <Synonyms> (73)
N/A

>  <Target> (73)
Others

>  <Form> (73)
Monohydrate

>  <CAS> (73)
10030-85-0

>  <URL> (73)
http://selleckchem.com/products/l-positive-rotation-rhamnose-monohydrate.html

$$$$
Limonin.cdx
csChFnd80/12052509052D

 37 43  0  0  0  0  0  0  0  0999 V2000
    8.7460    3.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7460    5.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5335    5.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3211    5.2849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3211    3.8849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5335    3.1849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1086    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    5.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    3.8849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1086    3.1849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6838    3.1849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6838    1.7849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.3523    3.6175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.9212    4.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 21  1  1  0  0  0
 20 21  1  0  0  0  0
 10 22  1  1  0  0  0
  5 23  1  1  0  0  0
  6 23  1  1  0  0  0
  1 24  2  0  0  0  0
 14 25  2  0  0  0  0
 12 26  1  6  0  0  0
  9 27  1  6  0  0  0
  4 28  1  6  0  0  0
  3 29  1  6  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 29  1  0  0  0  0
 15 34  1  6  0  0  0
 19 35  2  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
>  <Mol_ID> (74)
75

>  <Formula> (74)
C26H30O8

>  <MolWeight> (74)
470.5116

>  <Cat> (74)
S2319

>  <Name> (74)
Limonin

>  <Synonyms> (74)
N/A

>  <Target> (74)
HIV Protease

>  <Form> (74)
free base

>  <CAS> (74)
1180-71-8

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

$$$$
Luteolin.cdx
csChFnd80/12052509052D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
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 14 15  2  0  0  0  0
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 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (75)
76

>  <Formula> (75)
C15H10O6

>  <MolWeight> (75)
286.2363

>  <Cat> (75)
S2320

>  <Name> (75)
Luteolin

>  <Synonyms> (75)
Luteoline, Luteolol, Digitoflavone

>  <Target> (75)
ADC Cytotoxin,PDE

>  <Form> (75)
free base

>  <CAS> (75)
491-70-3

>  <URL> (75)
https://www.selleckchem.com/products/luteolin.html

$$$$
Magnolol.cdx
csChFnd80/12052509052D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    2.0976    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    1.2082    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
    6.2927    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
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  3 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (76)
77

>  <Formula> (76)
C18H18O2

>  <MolWeight> (76)
266.33432

>  <Cat> (76)
S2321

>  <Name> (76)
Magnolol

>  <Synonyms> (76)
NSC 293099

>  <Target> (76)
Fungal,NF-¦ÊB

>  <Form> (76)
free base

>  <CAS> (76)
528-43-8

>  <URL> (76)
http://selleckchem.com/products/Magnolol(2,2-Bichavicol).html

$$$$
Myricetin.cdx
csChFnd80/12052509052D

 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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 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
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 15 16  2  0  0  0  0
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 20 15  1  0  0  0  0
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 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (77)
78

>  <Formula> (77)
C15H10O8

>  <MolWeight> (77)
318.2351

>  <Cat> (77)
S2326

>  <Name> (77)
Myricetin

>  <Synonyms> (77)
Cannabiscetin

>  <Target> (77)
MEK

>  <Form> (77)
free base

>  <CAS> (77)
529-44-2

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

$$$$
Myricitrin.cdx
csChFnd80/12052509052D

 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
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    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
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    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
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    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
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 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
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 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> (78)
79

>  <Formula> (78)
C21H20O12

>  <MolWeight> (78)
464.3763

>  <Cat> (78)
S2327

>  <Name> (78)
Myricitrin

>  <Synonyms> (78)
Myricitrine

>  <Target> (78)
PKC

>  <Form> (78)
free base

>  <CAS> (78)
17912-87-7

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

$$$$
Naringin.cdx
csChFnd80/12052509052D

 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
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   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
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    0.6976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4879    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  1  0  0  0  0
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 26 21  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 26 30  1  6  0  0  0
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 34 29  1  0  0  0  0
 23 35  1  1  0  0  0
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 31 37  1  6  0  0  0
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 33 39  1  6  0  0  0
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 35 41  1  0  0  0  0
M  END
>  <Mol_ID> (79)
80

>  <Formula> (79)
C27H32O14

>  <MolWeight> (79)
580.53458

>  <Cat> (79)
S2329

>  <Name> (79)
Naringin

>  <Synonyms> (79)
Naringoside

>  <Target> (79)
P450 (e.g. CYP17)

>  <Form> (79)
free base

>  <CAS> (79)
10236-47-2

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

$$$$
Neohesperidin dihydrochalcone.cdx
csChFnd80/12052509052D

 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
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   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
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   12.1201    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5450    8.3951    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 C   0  0  1  0  0  0  0  0  0  0  0  0
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    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
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    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
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   20.6030    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
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 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> (80)
81

>  <Formula> (80)
C28H36O15

>  <MolWeight> (80)
612.57644

>  <Cat> (80)
S2331

>  <Name> (80)
Neohesperidin Dihydrochalcone (Nhdc)

>  <Synonyms> (80)
NCI-c60764

>  <Target> (80)
Others

>  <Form> (80)
free base

>  <CAS> (80)
20702-77-6

>  <URL> (80)
http://selleckchem.com/products/Neohesperidin-dihydrochalcone(Nhdc).html

$$$$
Nobiletin.cdx
csChFnd80/12052509052D

 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
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    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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 23 24  1  0  0  0  0
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 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> (81)
82

>  <Formula> (81)
C21H22O8

>  <MolWeight> (81)
402.39458

>  <Cat> (81)
S2333

>  <Name> (81)
Nobiletin (NSC 76751)

>  <Synonyms> (81)
Hexamethoxyflavone

>  <Target> (81)
MMP

>  <Form> (81)
free base

>  <CAS> (81)
478-01-3

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

$$$$
Oleanolic Acid.cdx
csChFnd80/12052509052D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9077    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   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
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    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
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 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> (82)
83

>  <Formula> (82)
C30H48O3

>  <MolWeight> (82)
456.70032

>  <Cat> (82)
S2334

>  <Name> (82)
Oleanolic Acid

>  <Synonyms> (82)
Caryophyllin

>  <Target> (82)
Antiviral

>  <Form> (82)
free base

>  <CAS> (82)
508-02-1

>  <URL> (82)
http://selleckchem.com/products/Oleanolic-Acid(Caryophyllin).html

$$$$
Osthole.cdx
csChFnd80/12052509052D

 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
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    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> (83)
84

>  <Formula> (83)
C15H16O3

>  <MolWeight> (83)
244.28574

>  <Cat> (83)
S2337

>  <Name> (83)
Osthole

>  <Synonyms> (83)
Osthol

>  <Target> (83)
Others

>  <Form> (83)
free base

>  <CAS> (83)
484-12-8

>  <URL> (83)
http://selleckchem.com/products/Osthole(Osthol).html

$$$$
Oxymatrine.cdx
csChFnd80/12052509052D

 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
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    7.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  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
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 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
 11 19  1  1  0  0  0
  5 20  1  6  0  0  0
 10 21  1  6  0  0  0
  6 22  1  6  0  0  0
  4 23  1  0  0  0  0
M  END
>  <Mol_ID> (84)
85

>  <Formula> (84)
C15H24N2O2

>  <MolWeight> (84)
264.36326

>  <Cat> (84)
S2338

>  <Name> (84)
Oxymatrine

>  <Synonyms> (84)
Matrine N-oxide

>  <Target> (84)
Immunology & Inflammation related

>  <Form> (84)
free base

>  <CAS> (84)
16837-52-8

>  <URL> (84)
http://selleckchem.com/products/Oxymatrine(Matrine-N-oxide).html

$$$$
Paeonol.cdx
csChFnd80/12052509052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (85)
86

>  <Formula> (85)
C9H10O3

>  <MolWeight> (85)
166.1739

>  <Cat> (85)
S2339

>  <Name> (85)
Paeonol

>  <Synonyms> (85)
Peonol

>  <Target> (85)
MAO

>  <Form> (85)
free base

>  <CAS> (85)
552-41-0

>  <URL> (85)
http://selleckchem.com/products/Paeonol(Peonol).html

$$$$
Parthenolide.cdx
csChFnd80/12052509052D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.4240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  1  0  0  0
  5 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (86)
87

>  <Formula> (86)
C15H20O3

>  <MolWeight> (86)
248.3175

>  <Cat> (86)
S2341

>  <Name> (86)
(-)-Parthenolide

>  <Synonyms> (86)
N/A

>  <Target> (86)
HDAC,MDM2/MDMX,NF-¦ÊB,p53

>  <Form> (86)
free base

>  <CAS> (86)
20554-84-1

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

$$$$
Phloretin.cdx
csChFnd80/12052509052D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (87)
88

>  <Formula> (87)
C15H14O5

>  <MolWeight> (87)
274.26866

>  <Cat> (87)
S2342

>  <Name> (87)
Phloretin (RJC 02792)

>  <Synonyms> (87)
NSC 407292, Dihydronaringenin

>  <Target> (87)
SGLT

>  <Form> (87)
free base

>  <CAS> (87)
60-82-2

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

$$$$
Phlorizin.cdx
csChFnd80/12052509052D

 31 33  0  0  0  0  0  0  0  0999 V2000
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3326    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1202    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  1  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13  5  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 16 24  1  1  0  0  0
 14 25  1  1  0  0  0
 17 26  1  6  0  0  0
 15 27  1  6  0  0  0
 22 28  1  0  0  0  0
  7 29  2  0  0  0  0
  3 30  1  0  0  0  0
 25 31  1  0  0  0  0
M  END
>  <Mol_ID> (88)
89

>  <Formula> (88)
C21H24O10

>  <MolWeight> (88)
436.40926

>  <Cat> (88)
S2343

>  <Name> (88)
Phlorizin

>  <Synonyms> (88)
Phloridzin

>  <Target> (88)
ATPase,SGLT

>  <Form> (88)
free base

>  <CAS> (88)
60-81-1

>  <URL> (88)
http://selleckchem.com/products/Phlorizin(Phloridzin).html

$$$$
Piperine.cdx
csChFnd80/12052509052D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  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
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
  7 21  2  0  0  0  0
M  END
>  <Mol_ID> (89)
90

>  <Formula> (89)
C17H19NO3

>  <MolWeight> (89)
285.33766

>  <Cat> (89)
S2344

>  <Name> (89)
Piperine

>  <Synonyms> (89)
1-Piperoylpiperidine

>  <Target> (89)
P450 (e.g. CYP17)

>  <Form> (89)
free base

>  <CAS> (89)
94-62-2

>  <URL> (89)
http://selleckchem.com/products/Piperine(1-Piperoylpiperidine).html

$$$$
Puerarin.cdx
csChFnd80/12052509052D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.6700    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3892    3.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7890    3.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4697    4.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7504    6.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3506    5.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2702    4.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5896    3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088    2.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7086    2.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946    3.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5535    5.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8646    4.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5058    2.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754    4.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    4.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140    2.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9056    2.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6347    1.2166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0343    1.2166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7048    2.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0343    3.6069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6347    3.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0999    2.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9518    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7393    4.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7393    0.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0492    6.0233    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  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
  7 12  2  0  0  0  0
  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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 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> (90)
91

>  <Formula> (90)
C21H20O10

>  <MolWeight> (90)
432.3775

>  <Cat> (90)
S2346

>  <Name> (90)
Puerarin

>  <Synonyms> (90)
Kakonein

>  <Target> (90)
5-HT Receptor

>  <Form> (90)
free base

>  <CAS> (90)
3681-99-0

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

$$$$
Quercetin dihydrate.cdx
csChFnd80/12052509052D

 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
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (91)
92

>  <Formula> (91)
C15H14O9

>  <MolWeight> (91)
338.26626

>  <Cat> (91)
S2347

>  <Name> (91)
Quercetin Dihydrate

>  <Synonyms> (91)
Sophoretin

>  <Target> (91)
PI3K,Sirtuin

>  <Form> (91)
Dihydrate

>  <CAS> (91)
6151-25-3

>  <URL> (91)
http://selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

$$$$
Rutin DAB10.cdx
csChFnd80/12052509052D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2620    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   13.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   11.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   15.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  1  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
  2 25  1  0  0  0  0
  1 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
  3 34  2  0  0  0  0
  7 35  1  0  0  0  0
  9 36  1  0  0  0  0
 11 25  1  1  0  0  0
 15 37  1  1  0  0  0
 22 38  1  1  0  0  0
 21 39  1  6  0  0  0
 23 40  1  6  0  0  0
 24 41  1  6  0  0  0
 14 42  1  6  0  0  0
 16 43  1  6  0  0  0
M  END
>  <Mol_ID> (92)
93

>  <Formula> (92)
C27H30O16

>  <MolWeight> (92)
610.5175

>  <Cat> (92)
S2350

>  <Name> (92)
Rutin

>  <Synonyms> (92)
Rutoside

>  <Target> (92)
ADC Cytotoxin,Immunology & Inflammation related

>  <Form> (92)
free base

>  <CAS> (92)
153-18-4

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

$$$$
Salicin.cdx
csChFnd80/12052509052D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  1  0  0  0
 17 18  1  0  0  0  0
  2 19  1  6  0  0  0
  3 20  1  1  0  0  0
M  END
>  <Mol_ID> (93)
94

>  <Formula> (93)
C13H18O7

>  <MolWeight> (93)
286.27782

>  <Cat> (93)
S2351

>  <Name> (93)
Salicin

>  <Synonyms> (93)
Salicoside,Salicine

>  <Target> (93)
COX

>  <Form> (93)
free base

>  <CAS> (93)
138-52-3

>  <URL> (93)
http://selleckchem.com/products/Salicin(Salicoside,-Salicine).html

$$$$
Sclareol.cdx
csChFnd80/12052509052D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.3951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6076    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8200    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8200    6.9951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6076    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3324    8.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7324    8.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8200    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428    5.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    4.3062    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
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  2  0  0  0  0
  4 20  1  1  0  0  0
  2 21  1  1  0  0  0
  2 22  1  6  0  0  0
M  END
>  <Mol_ID> (94)
95

>  <Formula> (94)
C20H36O2

>  <MolWeight> (94)
308.49864

>  <Cat> (94)
S2354

>  <Name> (94)
Sclareol

>  <Synonyms> (94)
N/A

>  <Target> (94)
Others

>  <Form> (94)
free base

>  <CAS> (94)
515-03-7

>  <URL> (94)
http://selleckchem.com/products/Sclareol.html

$$$$
Dihydromyricetin.cdx
csChFnd80/12052509052D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  1  0  0  0
  9 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (95)
96

>  <Formula> (95)
C15H12O8

>  <MolWeight> (95)
320.25098

>  <Cat> (95)
S2399

>  <Name> (95)
Dihydromyricetin

>  <Synonyms> (95)
Ampeloptin

>  <Target> (95)
GABA Receptor,ROS

>  <Form> (95)
free base

>  <CAS> (95)
27200-12-0

>  <URL> (95)
http://selleckchem.com/products/Dihydromyricetin-Ampeloptin.html

$$$$
Isoliquiritigenin.cdx
csChFnd80/12052509052D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (96)
97

>  <Formula> (96)
C15H12O4

>  <MolWeight> (96)
256.25338

>  <Cat> (96)
S2404

>  <Name> (96)
Isoliquiritigenin

>  <Synonyms> (96)
N/A

>  <Target> (96)
Aldose Reductase

>  <Form> (96)
free base

>  <CAS> (96)
961-29-5

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

$$$$
Sophocarpine.cdx
csChFnd80/12052509052D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.4249    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 10  1  0  0  0  0
  3 18  2  0  0  0  0
  5 19  1  1  0  0  0
 10 20  1  6  0  0  0
  9 21  1  6  0  0  0
  8 22  1  6  0  0  0
M  END
>  <Mol_ID> (97)
98

>  <Formula> (97)
C15H22N2O

>  <MolWeight> (97)
246.34798

>  <Cat> (97)
S2405

>  <Name> (97)
Sophocarpine

>  <Synonyms> (97)
N/A

>  <Target> (97)
Potassium Channel

>  <Form> (97)
free base

>  <CAS> (97)
6483-15-4

>  <URL> (97)
http://selleckchem.com/products/Sophocarpine.html

$$$$
Chrysophanic acid.cdx
csChFnd80/12052509052D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  3 15  1  0  0  0  0
 10 16  2  0  0  0  0
  7 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (98)
99

>  <Formula> (98)
C15H10O4

>  <MolWeight> (98)
254.2375

>  <Cat> (98)
S2406

>  <Name> (98)
Chrysophanic Acid

>  <Synonyms> (98)
Chrysophanol

>  <Target> (98)
EGFR,mTOR

>  <Form> (98)
free base

>  <CAS> (98)
481-74-3

>  <URL> (98)
http://selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

$$$$
Curcumol.cdx
csChFnd80/12052509052D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2570    4.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    3.2741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3515    2.4012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    2.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    3.9741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    5.2355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3515    5.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    2.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596    1.1533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7190    3.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (99)
100

>  <Formula> (99)
C15H24O2

>  <MolWeight> (99)
236.34986

>  <Cat> (99)
S2407

>  <Name> (99)
Curcumol

>  <Synonyms> (99)
N/A

>  <Target> (99)
JAK

>  <Form> (99)
free base

>  <CAS> (99)
4871-97-0

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

$$$$
Astragaloside A.cdx
csChFnd80/12052509052D

 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
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   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
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 37 40  1  6  0  0  0
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 39 42  1  0  0  0  0
 21 43  1  6  0  0  0
 27 44  1  0  0  0  0
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 49 44  1  0  0  0  0
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 27 55  1  6  0  0  0
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 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
M  END
>  <Mol_ID> (100)
101

>  <Formula> (100)
C41H68O14

>  <MolWeight> (100)
784.97022

>  <Cat> (100)
S2415

>  <Name> (100)
Astragaloside A

>  <Synonyms> (100)
N/A

>  <Target> (100)
Calcium Channel

>  <Form> (100)
free base

>  <CAS> (100)
83207-58-3

>  <URL> (100)
http://selleckchem.com/products/astragaloside-a.html

$$$$
Estriol.cdx
csChFnd80/12052509052D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8199    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
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
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 11 20  1  6  0  0  0
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 17 23  1  1  0  0  0
 16 24  1  6  0  0  0
M  END
>  <Mol_ID> (101)
102

>  <Formula> (101)
C18H24O3

>  <MolWeight> (101)
288.38136

>  <Cat> (101)
S2466

>  <Name> (101)
Estriol

>  <Synonyms> (101)
NSC-12169

>  <Target> (101)
Estrogen/progestogen Receptor

>  <Form> (101)
free base

>  <CAS> (101)
50-27-1

>  <URL> (101)
http://selleckchem.com/products/Estriol(Oestriol).html

$$$$
Novobiocin sodium.cdx
csChFnd80/12052509052D

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    9.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.1781    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5988    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0166    8.0306    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13  9  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 23  1  0  0  0  0
  1 28  1  1  0  0  0
  3 29  1  6  0  0  0
  2 30  1  6  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
 10 37  1  0  0  0  0
 15 38  2  0  0  0  0
 26 39  1  0  0  0  0
 25 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
>  <Mol_ID> (102)
103

>  <Formula> (102)
C31H35N2NaO11

>  <MolWeight> (102)
634.60617

>  <Cat> (102)
S2492

>  <Name> (102)
Novobiocin Sodium (NSC 2382)

>  <Synonyms> (102)
Albamycin,Cathomycin,NSC 2382

>  <Target> (102)
Antineoplastic and Immunosuppressive Antibiotics,Topoisomerase

>  <Form> (102)
Sodium Salt

>  <CAS> (102)
1476-53-5

>  <URL> (102)
http://selleckchem.com/products/Novobiocin-sodium(Albamycin).html

$$$$
Asaraldehyde.cdx
csChFnd80/12052509052D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <Mol_ID> (103)
104

>  <Formula> (103)
C10H12O4

>  <MolWeight> (103)
196.19988

>  <Cat> (103)
S2531

>  <Name> (103)
Asaraldehyde

>  <Synonyms> (103)
Asaronaldehyde

>  <Target> (103)
COX

>  <Form> (103)
free base

>  <CAS> (103)
4460-86-0

>  <URL> (103)
http://selleckchem.com/products/Asaraldehyde-Asaronaldehyde.html

$$$$
Neohesperidin.cdx
csChFnd80/12052509052D

 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
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   12.2516    5.9279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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    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
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 10  5  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
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 37 32  1  0  0  0  0
 35 38  1  1  0  0  0
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 37 42  1  6  0  0  0
 30 43  1  0  0  0  0
M  END
>  <Mol_ID> (104)
105

>  <Formula> (104)
C28H34O15

>  <MolWeight> (104)
610.56056

>  <Cat> (104)
S2332

>  <Name> (104)
Neohesperidin

>  <Synonyms> (104)
NSC 31048

>  <Target> (104)
ROS

>  <Form> (104)
free base

>  <CAS> (104)
13241-33-3

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

$$$$
Niacin(acid).cdx
csChFnd80/12052509052D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (105)
106

>  <Formula> (105)
C6H5NO2

>  <MolWeight> (105)
123.1094

>  <Cat> (105)
S1744

>  <Name> (105)
Nicotinic Acid

>  <Synonyms> (105)
N/A

>  <Target> (105)
Vitamin

>  <Form> (105)
free base

>  <CAS> (105)
59-67-6

>  <URL> (105)
http://selleckchem.com/products/Niacin(Nicotinic-acid).html

$$$$
Ginkgolide A.cdx
csChFnd80/12052509052D

 31 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    2.4591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5544    2.8918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5544    4.2918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2229    4.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859    2.4591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7088    3.5918    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8859    4.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5317    2.4591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8631    2.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8631    4.2918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5317    4.7244    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2482    1.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1693    1.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3989    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    1.4966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    5.6869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    1.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5216    1.4692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9918    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8460    6.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2664    4.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1205    5.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8840    5.0867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 13  8  1  0  0  0  0
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 10 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
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 10 20  1  6  0  0  0
 12 21  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 13  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  1  0  0  0
  7 30  1  0  0  0  0
 28 31  1  1  0  0  0
M  END
>  <Mol_ID> (106)
107

>  <Formula> (106)
C20H24O9

>  <MolWeight> (106)
408.39916

>  <Cat> (106)
S2026

>  <Name> (106)
Ginkgolide A

>  <Synonyms> (106)
BN52020

>  <Target> (106)
GABA Receptor

>  <Form> (106)
free base

>  <CAS> (106)
15291-75-5

>  <URL> (106)
http://selleckchem.com/products/ginkgolide-a.html

$$$$
Curcumin.cdx
csChFnd80/12052509052D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5577    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4158    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  2  9  1  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 12 18  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
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 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (107)
108

>  <Formula> (107)
C21H20O6

>  <MolWeight> (107)
368.3799

>  <Cat> (107)
S1848

>  <Name> (107)
Curcumin

>  <Synonyms> (107)
Diferuloylmethane, Natural Yellow 3, Turmeric yellow

>  <Target> (107)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Ferroptosis,HCV,HDAC,Histone Acetyltransferase,HIV,Influenza Virus,NF-¦ÊB,Nrf2

>  <Form> (107)
free base

>  <CAS> (107)
458-37-7

>  <URL> (107)
http://selleckchem.com/products/Curcumin.html

$$$$
ADONITOL.cdx
csChFnd80/12052509052D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  3  8  1  6  0  0  0
  5  9  1  6  0  0  0
  4 10  1  1  0  0  0
M  END
>  <Mol_ID> (108)
109

>  <Formula> (108)
C5H12O5

>  <MolWeight> (108)
152.14578

>  <Cat> (108)
S2612

>  <Name> (108)
Ribitol

>  <Synonyms> (108)
Adonitol

>  <Target> (108)
Anti-infection

>  <Form> (108)
free base

>  <CAS> (108)
488-81-3

>  <URL> (108)
http://selleckchem.com/products/ribitol-adonitol.html

$$$$
Pyridoxine hydrochloride.cdx
csChFnd80/12052509052D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.6461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
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  9 10  1  0  0  0  0
  3  9  1  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (109)
110

>  <Formula> (109)
C8H12ClNO3

>  <MolWeight> (109)
205.63878

>  <Cat> (109)
S3113

>  <Name> (109)
Pyridoxine HCl

>  <Synonyms> (109)
Vitamin B6,Pyridoxol hydrochloride

>  <Target> (109)
Vitamin

>  <Form> (109)
Hydrochloride

>  <CAS> (109)
58-56-0

>  <URL> (109)
http://selleckchem.com/products/pyridoxine-hydrochloride.html

$$$$
Uridine.cdx
csChFnd80/12052509052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2646    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    1.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9075    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 13 17  1  6  0  0  0
M  END
>  <Mol_ID> (110)
111

>  <Formula> (110)
C9H12N2O6

>  <MolWeight> (110)
244.20138

>  <Cat> (110)
S2029

>  <Name> (110)
Uridine

>  <Synonyms> (110)
NSC 20256,¦Â-Uridine, Uridin

>  <Target> (110)
DNA/RNA Synthesis

>  <Form> (110)
free base

>  <CAS> (110)
58-96-8

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

$$$$
10-DAB.cdx
csChFnd80/12052509052D

 41 45  0  0  0  0  0  0  0  0999 V2000
    6.2413    9.3431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.4538   11.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0138    8.3041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514   10.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514   10.3330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4207    9.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    6.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3331    9.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8079    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0204    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7663    4.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9787    5.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5580    5.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7663    2.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  6  1  1  0  0  0  0
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  1 10  1  1  0  0  0
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 12 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 13  1  0  0  0  0
 12 24  2  0  0  0  0
 13 25  1  1  0  0  0
 15 26  1  1  0  0  0
  2 27  1  6  0  0  0
 19 28  1  6  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
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 34 35  2  0  0  0  0
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 36 37  2  0  0  0  0
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 14 30  1  6  0  0  0
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 38 40  1  0  0  0  0
 38 41  2  0  0  0  0
  3 40  1  6  0  0  0
M  END
>  <Mol_ID> (111)
112

>  <Formula> (111)
C29H36O10

>  <MolWeight> (111)
544.59014

>  <Cat> (111)
S2409

>  <Name> (111)
10-Deacetylbaccatin-III

>  <Synonyms> (111)
10-DB III

>  <Target> (111)
Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (111)
free base

>  <CAS> (111)
32981-86-5

>  <URL> (111)
http://selleckchem.com/products/10-dab-10-deacetylbaccatin.html

$$$$
Genipin.cdx
csChFnd80/12052509052D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564    2.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5521    6.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (112)
113

>  <Formula> (112)
C11H14O5

>  <MolWeight> (112)
226.22586

>  <Cat> (112)
S2412

>  <Name> (112)
Genipin

>  <Synonyms> (112)
(+)-Genipin

>  <Target> (112)
Apoptosis related

>  <Form> (112)
free base

>  <CAS> (112)
6902-77-8

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

$$$$
Geniposide.cdx
csChFnd80/12052509052D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4165    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (113)
114

>  <Formula> (113)
C17H24O10

>  <MolWeight> (113)
388.36646

>  <Cat> (113)
S2411

>  <Name> (113)
Geniposide

>  <Synonyms> (113)
N/A

>  <Target> (113)
Immunology & Inflammation related

>  <Form> (113)
free base

>  <CAS> (113)
24512-63-8

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

$$$$
Geniposidic acid.cdx
csChFnd80/12052509052D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8371    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620    7.6879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    5.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4164    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    9.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0246    4.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3892    4.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  6  0  0  0
 11 10  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
 14 17  1  6  0  0  0
 16 18  1  6  0  0  0
 15 19  1  1  0  0  0
 13 20  1  1  0  0  0
  5 21  1  6  0  0  0
  4 22  1  6  0  0  0
 20 23  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (114)
115

>  <Formula> (114)
C16H22O10

>  <MolWeight> (114)
374.33988

>  <Cat> (114)
S2413

>  <Name> (114)
Geniposidic acid

>  <Synonyms> (114)
N/A

>  <Target> (114)
Immunology & Inflammation related

>  <Form> (114)
free base

>  <CAS> (114)
27741-01-1

>  <URL> (114)
http://selleckchem.com/products/geniposidic-acid.html

$$$$
Paeoniflorin.cdx
csChFnd80/12052509052D

 36 41  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.0593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    2.6593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.9593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.6593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    4.0593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    4.7593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.7569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8041    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8141    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1765    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5288    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5187    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1564    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086    9.5786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4295    5.0387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5664    8.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  3  8  1  1  0  0  0
  5  9  1  1  0  0  0
  2 10  1  6  0  0  0
  4 11  1  6  0  0  0
  7 12  1  0  0  0  0
 13  9  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 13  1  0  0  0  0
 14 24  1  1  0  0  0
 18 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 15 34  1  1  0  0  0
 27 35  2  0  0  0  0
 17 36  1  6  0  0  0
 19 36  1  6  0  0  0
M  END
>  <Mol_ID> (115)
116

>  <Formula> (115)
C23H28O11

>  <MolWeight> (115)
480.46182

>  <Cat> (115)
S2410

>  <Name> (115)
Paeoniflorin (NSC 178886)

>  <Synonyms> (115)
NSC 178886,Peoniflorin

>  <Target> (115)
COX,HIF

>  <Form> (115)
free base

>  <CAS> (115)
23180-57-6

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

$$$$
Scopine.cdx
csChFnd80/12052509052D

 15 17  0  0  0  0  0  0  0  0999 V2000
    2.1048    2.6731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8018    2.1613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4001    3.4272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6833    3.9859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1048    5.4372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689    3.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4127    2.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7230    1.1427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156    4.7931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683    0.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114    1.2778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5237    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833    4.9589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147    6.4273    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
  1  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  6  0  0  0
  2 11  1  6  0  0  0
  1 12  1  1  0  0  0
  8 13  1  6  0  0  0
  4 14  1  6  0  0  0
  5 15  1  0  0  0  0
M  END
>  <Mol_ID> (116)
117

>  <Formula> (116)
C8H13NO2

>  <MolWeight> (116)
155.19432

>  <Cat> (116)
S2545

>  <Name> (116)
Scopine

>  <Synonyms> (116)
6,7-Epoxytropine

>  <Target> (116)
Adrenergic Receptor

>  <Form> (116)
free base

>  <CAS> (116)
498-45-3

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

$$$$
Tylosin tartrate.cdx
csChFnd80/12052509052D

 76 78  0  0  0  0  0  0  0  0999 V2000
    7.2578   11.3182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    9.9182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4702    9.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    9.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   12.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    9.9182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1075   11.3182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3200   12.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3200   13.4182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1075   14.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   14.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5282   11.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5444    7.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5444    6.1051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7568    5.4051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9692    6.1051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9692    7.5051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7568    8.2051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1775    8.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3361    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3361    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5486    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9155    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3261    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6361    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9155    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5486    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364   12.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076    1.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200    2.3552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4324    1.6552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6449    2.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076    0.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7951    2.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6449    3.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8573    1.6552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4324    0.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200    3.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 15 17  2  0  0  0  0
  4 18  2  0  0  0  0
 14 19  1  6  0  0  0
 10 20  1  6  0  0  0
  8 21  1  6  0  0  0
  2 22  1  6  0  0  0
 13 23  1  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
  1 26  1  1  0  0  0
 26 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 30 34  1  1  0  0  0
 31 35  1  1  0  0  0
 32 36  1  6  0  0  0
 34 37  1  0  0  0  0
 29 38  1  1  0  0  0
 38 39  1  0  0  0  0
  7 40  1  6  0  0  0
  9 41  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 42  1  0  0  0  0
 46 48  1  6  0  0  0
 44 49  1  6  0  0  0
 43 50  1  1  0  0  0
 45 51  1  1  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 41 47  1  0  0  0  0
 47 54  1  6  0  0  0
 49 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 55  1  0  0  0  0
 57 61  1  6  0  0  0
 59 62  1  6  0  0  0
 59 63  1  1  0  0  0
 58 64  1  1  0  0  0
 55 65  1  6  0  0  0
 24 66  2  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 67 71  2  0  0  0  0
 67 72  1  0  0  0  0
 70 73  2  0  0  0  0
 70 74  1  0  0  0  0
 69 75  1  6  0  0  0
 68 76  1  6  0  0  0
M  END
>  <Mol_ID> (117)
118

>  <Formula> (117)
C50H83NO23

>  <MolWeight> (117)
1066.18692

>  <Cat> (117)
S3162

>  <Name> (117)
Tylosin tartrate

>  <Synonyms> (117)
N/A

>  <Target> (117)
Antibiotics,Antibiotics for Mammalian Cell Culture

>  <Form> (117)
Tartrate

>  <CAS> (117)
74610-55-2

>  <URL> (117)
http://selleckchem.com/products/tylosin-tartrate.html

$$$$
Ascorbic acid.cdx
csChFnd80/12052509052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.8967    3.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6870    1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3870    0.3105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3870    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    0.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7393    3.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  3  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 10  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <Mol_ID> (118)
119

>  <Formula> (118)
C6H8O6

>  <MolWeight> (118)
176.12412

>  <Cat> (118)
S3114

>  <Name> (118)
Vitamin C

>  <Synonyms> (118)
L-Ascorbic acid

>  <Target> (118)
Vitamin

>  <Form> (118)
free base

>  <CAS> (118)
50-81-7

>  <URL> (118)
http://selleckchem.com/products/vitamin-c-ascorbic-acid.html

$$$$
Equol.cdx
csChFnd80/12052509052D

 18 20  0  0  0  0  0  0  0  0999 V2000
    5.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    1.2124    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
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 15 18  1  0  0  0  0
  2 12  1  1  0  0  0
M  END
>  <Mol_ID> (119)
120

>  <Formula> (119)
C15H14O3

>  <MolWeight> (119)
242.26986

>  <Cat> (119)
S2450

>  <Name> (119)
Equol

>  <Synonyms> (119)
N/A

>  <Target> (119)
Estrogen/progestogen Receptor

>  <Form> (119)
free base

>  <CAS> (119)
531-95-3

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

$$$$
Inosine.cdx
csChFnd80/12052509052D

 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> (120)
121

>  <Formula> (120)
C10H12N4O5

>  <MolWeight> (120)
268.22608

>  <Cat> (120)
S2442

>  <Name> (120)
Inosine

>  <Synonyms> (120)
NSC 20262, INO 495

>  <Target> (120)
Others

>  <Form> (120)
free base

>  <CAS> (120)
58-63-9

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

$$$$
Vanillin.cdx
csChFnd80/12052509052D

 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> (121)
122

>  <Formula> (121)
C8H8O3

>  <MolWeight> (121)
152.14732

>  <Cat> (121)
S3071

>  <Name> (121)
Vanillin

>  <Synonyms> (121)
FEMA 3107

>  <Target> (121)
Others

>  <Form> (121)
free base

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

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

$$$$
Apocynin (acetovanillone).cdx
csChFnd80/12052509052D

 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> (122)
123

>  <Formula> (122)
C9H10O3

>  <MolWeight> (122)
166.1739

>  <Cat> (122)
S2425

>  <Name> (122)
Apocynin (NSC 2146)

>  <Synonyms> (122)
Acetovanillone, NSC 209524

>  <Target> (122)
NADPH-oxidase

>  <Form> (122)
free base

>  <CAS> (122)
498-02-2

>  <URL> (122)
http://selleckchem.com/products/apocynin-acetovanillone.html

$$$$
Guanosine.cdx
csChFnd80/12052509052D

 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
    2.0761    1.1295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2954    0.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000    4.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  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> (123)
124

>  <Formula> (123)
C10H13N5O5

>  <MolWeight> (123)
283.24072

>  <Cat> (123)
S2439

>  <Name> (123)
Guanosine

>  <Synonyms> (123)
N/A

>  <Target> (123)
Nucleoside Analog/Antimetabolite

>  <Form> (123)
free base

>  <CAS> (123)
118-00-3

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

$$$$
Betulinic acid.cdx
csChFnd80/12052509052D

 37 41  0  0  0  0  0  0  0  0999 V2000
    8.5250    6.2476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7513    5.5461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3134    5.5461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8194    7.6016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7513    4.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7715    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1051    5.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    4.1532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1067    6.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2025    7.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8971    8.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5250    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4730    3.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0811    6.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1067    3.4517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3134    2.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855    5.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3682    9.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855    4.1532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1166    2.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    3.4517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9149    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    2.0538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4622    4.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    2.0538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5397    4.8547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    6.9491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    4.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    4.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    0.6657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777    2.7522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637    0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5262    8.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
  8 12  1  0  0  0  0
  9 17  1  0  0  0  0
 11 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  1  0  0  0
 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  6  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 31  1  1  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 33  1  6  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 35  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 25 36  1  0  0  0  0
 11 37  1  0  0  0  0
M  END
>  <Mol_ID> (124)
125

>  <Formula> (124)
C30H48O3

>  <MolWeight> (124)
456.70032

>  <Cat> (124)
S3603

>  <Name> (124)
Betulinic acid

>  <Synonyms> (124)
ALS-357, Lupatic acid, Betulic acid

>  <Target> (124)
NF-¦ÊB,Topoisomerase

>  <Form> (124)
free base

>  <CAS> (124)
472-15-1

>  <URL> (124)
http://selleckchem.com/products/betulinic-acid.html

$$$$
Triptolide.cdx
csChFnd80/12052509052D

 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
    9.7777    7.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000    1.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800    1.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3223    5.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800    5.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  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
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 11  1  0  0  0  0
  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
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 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> (125)
126

>  <Formula> (125)
C20H24O6

>  <MolWeight> (125)
360.40096

>  <Cat> (125)
S3604

>  <Name> (125)
Triptolide (PG490)

>  <Synonyms> (125)
NSC 163062

>  <Target> (125)
ADC Cytotoxin,Apoptosis related,HSP (HSP90),MDM2/MDMX,NF-¦ÊB

>  <Form> (125)
free base

>  <CAS> (125)
38748-32-2

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

$$$$
Melatonin.cdx
csChFnd80/12052509052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.0927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621    2.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085    4.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295    4.6735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5989    1.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9258    2.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9626    1.2758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2894    1.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3262    0.7734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5795    3.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (126)
127

>  <Formula> (126)
C13H16N2O2

>  <MolWeight> (126)
232.27834

>  <Cat> (126)
S1204

>  <Name> (126)
Melatonin (NSC 113928)

>  <Synonyms> (126)
NSC 56423, N-Acetyl-5-methoxytryptamine,NSC 113928,MT

>  <Target> (126)
Apoptosis related,ATF/CREB & c-Fos/c-Jun,Autophagy,COX,Mitophagy,MT Receptor

>  <Form> (126)
free base

>  <CAS> (126)
73-31-4

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

$$$$
Arecoline hydrobromide.cdx
csChFnd80/12052509052D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1290    0.9625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (127)
128

>  <Formula> (127)
C8H14BrNO2

>  <MolWeight> (127)
236.10626

>  <Cat> (127)
S2614

>  <Name> (127)
Arecoline HBr

>  <Synonyms> (127)
NSC-31750

>  <Target> (127)
AChR

>  <Form> (127)
HBr

>  <CAS> (127)
300-08-3

>  <URL> (127)
https://www.selleckchem.com/products/arecoline-hbr.html

$$$$
Hyoscyamine (L).cdx
csChFnd80/12052509052D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.8095    2.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958    3.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1266    2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3399    1.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788    4.2083    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.7011    3.5889    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7399    1.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    5.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4654    2.4010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4441    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    6.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8730    2.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7823    3.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5727    3.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5709    1.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9755    3.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9611    1.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6796    2.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    4.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  6  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 15 21  1  0  0  0  0
  1  4  1  6  0  0  0
M  END
>  <Mol_ID> (128)
129

>  <Formula> (128)
C17H23NO3

>  <MolWeight> (128)
289.36942

>  <Cat> (128)
S4014

>  <Name> (128)
Hyoscyamine

>  <Synonyms> (128)
Daturine

>  <Target> (128)
AChR

>  <Form> (128)
free base

>  <CAS> (128)
101-31-5

>  <URL> (128)
http://selleckchem.com/products/hyoscyamine-daturine.html

$$$$
Mequinol.cdx
csChFnd80/12052509052D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (129)
130

>  <Formula> (129)
C7H8O2

>  <MolWeight> (129)
124.13722

>  <Cat> (129)
S4077

>  <Name> (129)
Mequinol

>  <Synonyms> (129)
N/A

>  <Target> (129)
Others

>  <Form> (129)
free base

>  <CAS> (129)
150-76-5

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

$$$$
Histamine dihydrochloride.cdx
csChFnd80/12052509052D

 10  8  0  0  0  0  0  0  0  0999 V2000
    5.9466    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0929    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1623    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (130)
131

>  <Formula> (130)
C5H11Cl2N3

>  <MolWeight> (130)
184.06694

>  <Cat> (130)
S4118

>  <Name> (130)
Histamine 2HCl

>  <Synonyms> (130)
Ceplene

>  <Target> (130)
Histamine Receptor

>  <Form> (130)
Dihydrochloride

>  <CAS> (130)
56-92-8

>  <URL> (130)
http://selleckchem.com/products/histamine-2hcl.html

$$$$
Tolazoline HCl.cdx
csChFnd80/12052509052D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4321    2.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    2.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    4.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    2.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045    2.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    4.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1293    2.2240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    4.1397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0368    3.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3008    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (131)
132

>  <Formula> (131)
C10H13ClN2

>  <MolWeight> (131)
196.67662

>  <Cat> (131)
S4124

>  <Name> (131)
Tolazoline HCl

>  <Synonyms> (131)
Imidaline hydrochloride,NSC35110 hydrochloride

>  <Target> (131)
Adrenergic Receptor

>  <Form> (131)
Hydrochloride

>  <CAS> (131)
59-97-2

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

$$$$
1-Hexadecanol.cdx
csChFnd80/12052509052D

 17 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (132)
133

>  <Formula> (132)
C16H34O

>  <MolWeight> (132)
242.44056

>  <Cat> (132)
S4173

>  <Name> (132)
1-Hexadecanol

>  <Synonyms> (132)
N/A

>  <Target> (132)
Others

>  <Form> (132)
free base

>  <CAS> (132)
36653-82-4

>  <URL> (132)
http://selleckchem.com/products/1-hexadecanol.html

$$$$
Choline Chloride.cdx
csChFnd80/12052509052D

  8  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 N   0  3  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
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426    3.7853    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (133)
134

>  <Formula> (133)
C5H14ClNO

>  <MolWeight> (133)
139.62376

>  <Cat> (133)
S4171

>  <Name> (133)
Choline Chloride

>  <Synonyms> (133)
Hepacholine

>  <Target> (133)
AChR

>  <Form> (133)
Chloride

>  <CAS> (133)
67-48-1

>  <URL> (133)
http://selleckchem.com/products/choline-chloride.html

$$$$
Coumarin.cdx
csChFnd80/12052509052D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (134)
135

>  <Formula> (134)
C9H6O2

>  <MolWeight> (134)
146.14274

>  <Cat> (134)
S4170

>  <Name> (134)
Coumarin

>  <Synonyms> (134)
N/A

>  <Target> (134)
Immunology & Inflammation related

>  <Form> (134)
free base

>  <CAS> (134)
91-64-5

>  <URL> (134)
http://selleckchem.com/products/coumarin.html

$$$$
Uracil.cdx
csChFnd80/12052509052D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4267    2.0984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (135)
136

>  <Formula> (135)
C4H4N2O2

>  <MolWeight> (135)
112.08676

>  <Cat> (135)
S4177

>  <Name> (135)
Uracil

>  <Synonyms> (135)
N/A

>  <Target> (135)
Others

>  <Form> (135)
free base

>  <CAS> (135)
66-22-8

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

$$$$
Bergapten.cdx
csChFnd80/12052509052D

 16 18  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  2  0  0  0  0
M  END
>  <Mol_ID> (136)
137

>  <Formula> (136)
C12H8O4

>  <MolWeight> (136)
216.18952

>  <Cat> (136)
S4239

>  <Name> (136)
Bergapten

>  <Synonyms> (136)
N/A

>  <Target> (136)
DNA/RNA Synthesis

>  <Form> (136)
free base

>  <CAS> (136)
484-20-8

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

$$$$
sucralose.cdx
csChFnd80/12052509052D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.7900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.3900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.6900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.3900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.4900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    1.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.3900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3285    1.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    2.8609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5653    4.0734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1959    3.7823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    5.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591    4.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    2.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1328    5.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728    3.8438    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
  6 13  1  1  0  0  0
  1 14  1  1  0  0  0
  2 15  1  1  0  0  0
 12 16  1  1  0  0  0
 10 17  1  1  0  0  0
  4  7  1  6  0  0  0
  8 18  1  6  0  0  0
 11 19  1  6  0  0  0
  3 20  1  6  0  0  0
 13 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
M  END
>  <Mol_ID> (137)
138

>  <Formula> (137)
C12H19Cl3O8

>  <MolWeight> (137)
397.63346

>  <Cat> (137)
S4214

>  <Name> (137)
Sucralose

>  <Synonyms> (137)
E955,Trichloro Sucrose

>  <Target> (137)
Others

>  <Form> (137)
free base

>  <CAS> (137)
56038-13-2

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

$$$$
Benzoic acid .cdx
csChFnd80/12052509052D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (138)
139

>  <Formula> (138)
C7H6O2

>  <MolWeight> (138)
122.12134

>  <Cat> (138)
S4161

>  <Name> (138)
Benzoic Acid

>  <Synonyms> (138)
FEMA 2131

>  <Target> (138)
Others

>  <Form> (138)
free base

>  <CAS> (138)
65-85-0

>  <URL> (138)
http://selleckchem.com/products/benzoic-acid.html

$$$$
Cysteamine HCl.cdx
csChFnd80/12052509052D

  5  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5143    0.6732    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
>  <Mol_ID> (139)
140

>  <Formula> (139)
C2H8ClNS

>  <MolWeight> (139)
113.60962

>  <Cat> (139)
S4206

>  <Name> (139)
Cysteamine HCl

>  <Synonyms> (139)
Mercaptamine

>  <Target> (139)
Antioxidant

>  <Form> (139)
Hydrochloride

>  <CAS> (139)
156-57-0

>  <URL> (139)
http://selleckchem.com/products/cysteamine-hcl.html

$$$$
Erythritol.cdx
csChFnd80/12052509052D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6928    1.8613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3969    1.3934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7733    0.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283    3.2414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164    2.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0931    1.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (140)
141

>  <Formula> (140)
C4H10O4

>  <MolWeight> (140)
122.1198

>  <Cat> (140)
S4224

>  <Name> (140)
Erythritol

>  <Synonyms> (140)
meso-Erythritol

>  <Target> (140)
Others

>  <Form> (140)
free base

>  <CAS> (140)
149-32-6

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

$$$$
Flopropione.cdx
csChFnd80/12052509052D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6382    2.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4611    3.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621    1.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440    2.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8519    3.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371    4.7936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5528    0.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009    1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000    3.8463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7869    1.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (141)
142

>  <Formula> (141)
C9H10O4

>  <MolWeight> (141)
182.1733

>  <Cat> (141)
S4249

>  <Name> (141)
Flopropione

>  <Synonyms> (141)
N/A

>  <Target> (141)
5-HT Receptor

>  <Form> (141)
free base

>  <CAS> (141)
2295-58-1

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

$$$$
Aloe-emodin.cdx
csChFnd80/12052509052D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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  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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
  7 16  2  0  0  0  0
 10 17  2  0  0  0  0
  6 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (142)
143

>  <Formula> (142)
C15H10O5

>  <MolWeight> (142)
270.2369

>  <Cat> (142)
S2259

>  <Name> (142)
Aloe-emodin

>  <Synonyms> (142)
NSC 38628, Rhabarberone

>  <Target> (142)
IFN

>  <Form> (142)
free base

>  <CAS> (142)
481-72-1

>  <URL> (142)
http://selleckchem.com/products/Aloe-emodin.html

$$$$
Daidzin.cdx
csChFnd80/12052509052D

 30 33  0  0  0  0  0  0  0  0999 V2000
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    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
    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  1  0  0  0  0  0  0  0  0  0
   12.1159    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  2  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 10 25  2  0  0  0  0
 17 26  1  6  0  0  0
 15 27  1  6  0  0  0
 16 28  1  1  0  0  0
 14 29  1  1  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (143)
144

>  <Formula> (143)
C21H20O9

>  <MolWeight> (143)
416.3781

>  <Cat> (143)
S2289

>  <Name> (143)
Daidzin

>  <Synonyms> (143)
Daidzoside, Daidzein 7-O-glucoside, Daidzein 7-glucoside

>  <Target> (143)
Dehydrogenase

>  <Form> (143)
Free Base

>  <CAS> (143)
552-66-9

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

$$$$
Rifampin.cdx
csChFnd80/12052509052D

 59 63  0  0  0  0  0  0  0  0999 V2000
    7.2620    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1521    6.5295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5827    7.8085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1904    7.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1096    1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5303    1.3964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7406    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7406    3.4927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4273    3.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9488    5.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1571    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1571    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9446    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3087    9.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2568    8.6989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (144)
145

>  <Formula> (144)
C43H58N4O12

>  <MolWeight> (144)
822.94022

>  <Cat> (144)
S1764

>  <Name> (144)
Rifampin (NSC-113926)

>  <Synonyms> (144)
Rimactane, Rifampicin,NSC-113926

>  <Target> (144)
Antibiotics for Plant Cell Culture,Antineoplastic and Immunosuppressive Antibiotics,DNA/RNA Synthesis,Selection Antibiotics for Transfected Cell

>  <Form> (144)
free base

>  <CAS> (144)
13292-46-1

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

$$$$
Taxifolin (Dihydroquercetin).cdx
csChFnd80/12052509052D

 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
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 14 16  2  0  0  0  0
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M  END
>  <Mol_ID> (145)
146

>  <Formula> (145)
C15H12O7

>  <MolWeight> (145)
304.25158

>  <Cat> (145)
S2366

>  <Name> (145)
Taxifolin (Dihydroquercetin)

>  <Synonyms> (145)
N/A

>  <Target> (145)
VEGFR

>  <Form> (145)
free base

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

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

$$$$
Diacerein.cdx
csChFnd80/12052509052D

 27 29  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
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  1  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
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 10 20  2  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (146)
147

>  <Formula> (146)
C19H12O8

>  <MolWeight> (146)
368.29378

>  <Cat> (146)
S4267

>  <Name> (146)
Diacerein

>  <Synonyms> (146)
N/A

>  <Target> (146)
Interleukins

>  <Form> (146)
free base

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

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

$$$$
Vinorelbine tartrate.cdx
csChFnd80/12052509052D

 79 85  0  0  0  0  0  0  0  0999 V2000
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   12.1542    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5749    1.3976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7831    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5749    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9913    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7831    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
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 14 21  1  6  0  0  0
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 13 23  1  6  0  0  0
 23 24  1  0  0  0  0
 12 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
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 29 30  1  0  0  0  0
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 30 32  1  0  0  0  0
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 50 45  1  0  0  0  0
 37 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 51  1  0  0  0  0
 53 57  1  0  0  0  0
 57 58  1  0  0  0  0
 43 59  1  0  0  0  0
 55 59  1  1  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 60 63  2  0  0  0  0
 61 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  6  0  0  0
 65 67  1  0  0  0  0
 65 68  2  0  0  0  0
 61 69  1  6  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 70 73  2  0  0  0  0
 71 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  1  6  0  0  0
 75 77  1  0  0  0  0
 75 78  2  0  0  0  0
 71 79  1  6  0  0  0
M  END
>  <Mol_ID> (147)
148

>  <Formula> (147)
C53H66N4O20

>  <MolWeight> (147)
1079.10594

>  <Cat> (147)
S4269

>  <Name> (147)
Vinorelbine ditartrate (KW-2307)

>  <Synonyms> (147)
Nor-5'-anhydrovinblastine ditartrate,KW-2307

>  <Target> (147)
Apoptosis related,Autophagy,Microtubule Associated

>  <Form> (147)
ditartrate

>  <CAS> (147)
125317-39-7

>  <URL> (147)
http://selleckchem.com/products/vinorelbine-tartrate.html

$$$$
Vincristine Sulfate.cdx
csChFnd80/12052509052D

 68 75  0  0  0  0  0  0  0  0999 V2000
    5.3471    4.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3371    3.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6894    3.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0517    5.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0618    6.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7095    5.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995    3.9626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8635    2.9336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9515    3.8146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4498    5.1217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4397    6.1116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8041    7.3590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4214    7.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2024    5.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8378    6.0383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6003    7.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9414    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1539    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6525    1.5661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5162    2.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8021    4.7593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1901    5.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1801    6.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8105    4.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9520    9.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    9.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3502    7.4334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422   11.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   11.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    9.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6520   10.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0043   10.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2167    9.9100    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.0752    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652    7.2901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5167    8.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6167    9.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4175    7.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3167    8.6976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0167    9.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6690    9.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6590   10.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7652    6.0777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8906    8.8479    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.1030    9.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5383    8.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2529    7.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1906   10.0603    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
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  1  7  1  0  0  0  0
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  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  4 11  1  1  0  0  0
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 12 34  1  6  0  0  0
 16 35  1  6  0  0  0
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 37 38  1  0  0  0  0
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 45 46  1  0  0  0  0
 46 38  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 45  1  0  0  0  0
 43 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 37 54  1  0  0  0  0
 54 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 55  1  0  0  0  0
 53 57  1  0  0  0  0
 55 58  1  0  0  0  0
 57 59  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  1  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 55 63  1  6  0  0  0
 64 65  2  0  0  0  0
 64 66  2  0  0  0  0
 64 67  1  0  0  0  0
 64 68  1  0  0  0  0
M  END
>  <Mol_ID> (148)
149

>  <Formula> (148)
C46H58N4O14S

>  <MolWeight> (148)
923.03612

>  <Cat> (148)
S1241

>  <Name> (148)
Vincristine (NSC-67574) sulfate

>  <Synonyms> (148)
Leurocristine, Oncovin, NSC-67574, 22-Oxovincaleukoblastine

>  <Target> (148)
Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,Microtubule Associated

>  <Form> (148)
free base

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

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

$$$$
Dicoumarol.cdx
csChFnd80/12052509052D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    4.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    4.7758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.5758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  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
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 19 14  2  0  0  0  0
 15 20  2  0  0  0  0
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 24 18  1  0  0  0  0
 19 25  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (149)
150

>  <Formula> (149)
C19H12O6

>  <MolWeight> (149)
336.29498

>  <Cat> (149)
S4299

>  <Name> (149)
Dicoumarol

>  <Synonyms> (149)
Dicumarol

>  <Target> (149)
PDHK

>  <Form> (149)
free base

>  <CAS> (149)
66-76-2

>  <URL> (149)
http://selleckchem.com/products/dicoumarol.html

$$$$
S4503.cdx
csChFnd80/12052509052D

 31 30  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    0.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.0951    0.0000 Ca  0  0  0  0  0  0  0  0  0  0  0  0
   13.9496    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1578    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3661    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5743    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7825    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9907    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1990    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.4072    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1578    3.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9907    3.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1990    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6154    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8236    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    0.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1072    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7072    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  1  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  1  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
  1 28  1  0  0  0  0
 29  1  1  0  0  0  0
 22 30  1  0  0  0  0
 31 22  1  0  0  0  0
M  END
>  <Mol_ID> (150)
151

>  <Formula> (150)
C18H32CaN2O10

>  <MolWeight> (150)
476.53208

>  <Cat> (150)
S4503

>  <Name> (150)
Calcium D-Panthotenate

>  <Synonyms> (150)
D-Pantothenic Acid Calcium

>  <Target> (150)
Vitamin

>  <Form> (150)
free base

>  <CAS> (150)
137-08-6

>  <URL> (150)
http://selleckchem.com/products/calcium-d-panthotenate.html

$$$$
Vinblastine sulfate.cdx
csChFnd80/12052509052D

 67 74  0  0  0  0  0  0  0  0999 V2000
   10.3017    8.1853    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.5141    8.8853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2230   10.2547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8307   10.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2613    9.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8456    8.4527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8860    9.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5949   10.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2634   11.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3017    9.5853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6615   11.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3745   10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3017    6.7853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5141    6.0853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7266    6.7853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7165    5.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0587    5.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0688    6.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4311    7.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5041    5.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5141    4.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3059    3.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7223    3.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7223    2.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9017    8.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9017    6.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6017    5.5729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3017    5.3853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9017    4.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6892    8.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4768    8.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4768    6.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6892    6.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686    6.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686    4.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564    9.6688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793   10.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564   11.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875   13.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521   13.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832   14.8778    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    7.3479   15.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744   10.8014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6720   12.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671   12.0096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0570   12.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2814   14.1311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3776   14.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6237   14.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6337   13.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671   10.6096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1957   14.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9416    5.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1540    6.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623    5.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334    6.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472    1.3951    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
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  2 10  1  6  0  0  0
  6 12  1  6  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  6  1  0  0  0  0
 15 16  1  1  0  0  0
 14 20  1  1  0  0  0
 14 21  1  6  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  1 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 27  1  0  0  0  0
 26 27  1  0  0  0  0
 13 28  1  1  0  0  0
 27 29  1  0  0  0  0
 25 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 26  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 36  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 40  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 47 46  1  1  0  0  0
 47 48  1  0  0  0  0
 43 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 49 31  1  6  0  0  0
 48 53  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 56  1  6  0  0  0
 51 57  1  6  0  0  0
 47 58  1  0  0  0  0
 51 58  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 59 62  1  0  0  0  0
 49 60  1  1  0  0  0
 11 12  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 55 56  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  2  0  0  0  0
 63 66  1  0  0  0  0
 63 67  1  0  0  0  0
M  END
>  <Mol_ID> (151)
152

>  <Formula> (151)
C46H60N4O13S

>  <MolWeight> (151)
909.0526

>  <Cat> (151)
S4505

>  <Name> (151)
Vinblastine (NSC-49842) sulfate

>  <Synonyms> (151)
Vincaleukoblastine sulfate salt, 29060-LE, Exal, Velban, Velbe

>  <Target> (151)
AChR,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,Microtubule Associated

>  <Form> (151)
sulfate

>  <CAS> (151)
143-67-9

>  <URL> (151)
http://selleckchem.com/products/vinblastine-sulfate.html

$$$$
i-Inositol.cdx
csChFnd80/12052509052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    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
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  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
  6  8  1  1  0  0  0
  5  9  1  1  0  0  0
  3 10  1  1  0  0  0
  2 11  1  6  0  0  0
  4 12  1  6  0  0  0
M  END
>  <Mol_ID> (152)
153

>  <Formula> (152)
C6H12O6

>  <MolWeight> (152)
180.15588

>  <Cat> (152)
S4530

>  <Name> (152)
i-Inositol

>  <Synonyms> (152)
myo-inositol

>  <Target> (152)
Others

>  <Form> (152)
free base

>  <CAS> (152)
87-89-8

>  <URL> (152)
http://selleckchem.com/products/i-inositol.html

$$$$
Ethylparaben.cdx
csChFnd80/12052509052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    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
    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (153)
154

>  <Formula> (153)
C9H10O3

>  <MolWeight> (153)
166.1739

>  <Cat> (153)
S4525

>  <Name> (153)
Ethylparaben

>  <Synonyms> (153)
Ethyl parahydroxybenzoate, Ethyl 4-hydroxybenzoate

>  <Target> (153)
Fungal

>  <Form> (153)
free base

>  <CAS> (153)
120-47-8

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

$$$$
Danthron.cdx
csChFnd80/12052509052D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4399    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  7 11  1  0  0  0  0
  9 13  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (154)
155

>  <Formula> (154)
C14H8O4

>  <MolWeight> (154)
240.21092

>  <Cat> (154)
S4561

>  <Name> (154)
Danthron

>  <Synonyms> (154)
chrysazin, Antrapurol

>  <Target> (154)
AMPK

>  <Form> (154)
free base

>  <CAS> (154)
117-10-2

>  <URL> (154)
http://selleckchem.com/products/danthron.html

$$$$
Salicylic acid.cdx
csChFnd80/12052509052D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (155)
156

>  <Formula> (155)
C7H6O3

>  <MolWeight> (155)
138.12074

>  <Cat> (155)
S4539

>  <Name> (155)
Salicylic acid

>  <Synonyms> (155)
2-Hydroxybenzoic acid

>  <Target> (155)
COX

>  <Form> (155)
free base

>  <CAS> (155)
69-72-7

>  <URL> (155)
http://selleckchem.com/products/salicylic-acid.html

$$$$
S4516 (+)-Camphor.cdx
csChFnd80/12052509052D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6574    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8686    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (156)
157

>  <Formula> (156)
C10H16O

>  <MolWeight> (156)
152.23344

>  <Cat> (156)
S4516

>  <Name> (156)
(+)-Camphor

>  <Synonyms> (156)
D-(+)-camphor, (1R)-(+)-camphor

>  <Target> (156)
Fungal,TRP Channel

>  <Form> (156)
free base

>  <CAS> (156)
464-49-3

>  <URL> (156)
http://selleckchem.com/products/positive-rotation-camphor.html

$$$$
Urethane.cdx
csChFnd80/12052509052D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    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
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (157)
158

>  <Formula> (157)
C3H7NO2

>  <MolWeight> (157)
89.09318

>  <Cat> (157)
S4544

>  <Name> (157)
Urethane

>  <Synonyms> (157)
Carbamic acid ethyl ester, Ethyl carbamate, Ethylurethane

>  <Target> (157)
Bacterial

>  <Form> (157)
free base

>  <CAS> (157)
51-79-6

>  <URL> (157)
http://selleckchem.com/products/urethane.html

$$$$
S4603 Gallic acid.cdx
csChFnd80/12052509052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (158)
159

>  <Formula> (158)
C7H6O5

>  <MolWeight> (158)
170.11954

>  <Cat> (158)
S4603

>  <Name> (158)
Gallic acid

>  <Synonyms> (158)
3,4,5-Trihydroxybenzoic acid, Gallate, Benzoic acid

>  <Target> (158)
ROS

>  <Form> (158)
free base

>  <CAS> (158)
149-91-7

>  <URL> (158)
http://selleckchem.com/products/gallic-acid.html

$$$$
S4550 Azelaic acid.cdx
csChFnd80/12052509052D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (159)
160

>  <Formula> (159)
C9H16O4

>  <MolWeight> (159)
188.22094

>  <Cat> (159)
S4550

>  <Name> (159)
Azelaic acid

>  <Synonyms> (159)
Nonanedioic acid, Finacea, Azelex, Anchoic acid

>  <Target> (159)
Bacterial

>  <Form> (159)
free base

>  <CAS> (159)
123-99-9

>  <URL> (159)
http://selleckchem.com/products/azelaic-acid.html

$$$$
S4658 Hydroquinidine.cdx
csChFnd80/12052509052D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8488    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    4.1954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2626    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    4.8960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8501    4.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.7939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5574    5.8354    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.7893    6.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3761    7.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9421    5.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0137    7.0401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7221    8.5625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3870    6.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1732    9.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7090    7.5476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834   10.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0398    3.7233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  6  0  0  0
 21 23  1  1  0  0  0
 23 25  1  0  0  0  0
 10 26  1  6  0  0  0
M  END
>  <Mol_ID> (160)
161

>  <Formula> (160)
C20H26N2O2

>  <MolWeight> (160)
326.43264

>  <Cat> (160)
S4658

>  <Name> (160)
Hydroquinidine

>  <Synonyms> (160)
Dihydroquinidine, Hydroconchinine, Hydroconquinine, Dihydroquinine

>  <Target> (160)
Others

>  <Form> (160)
free base

>  <CAS> (160)
1435-55-8

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

$$$$
S4686 Escin.cdx
csChFnd80/12052509052D

 79 86  0  0  0  0  0  0  0  0999 V2000
    3.4078    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4078    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6203    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8327    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8327    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6203    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0452    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6203    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0452    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0452    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2576    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2576    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0452    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8327    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8327    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6203    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4700    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0452    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3140   10.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9727   10.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225    8.3225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   10.0327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2000   11.2452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   12.4576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000   12.4576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000   11.2452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000   10.0327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4000    8.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   13.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   13.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   13.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6825    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8949    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1073    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.1073    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8949    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6825    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3198    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5322    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5322    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3198    8.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.7446    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7446    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5322   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3198    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9571    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1695    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1695    9.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9571   10.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   20.3819   11.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1695   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9571   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4695   13.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8695   13.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5944    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7446    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3819    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3819    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9571    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5322    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1073    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9049    4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8848    4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2848    4.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8068   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0192    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8068   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5944   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8068   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3819   14.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0192   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8068   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5944   16.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
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  3  9  1  1  0  0  0
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 30 25  1  0  0  0  0
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 56 58  1  0  0  0  0
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 55 60  1  1  0  0  0
 54 61  1  6  0  0  0
 46 62  1  6  0  0  0
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 51 65  1  6  0  0  0
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 37 69  1  1  0  0  0
 69 70  1  0  0  0  0
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 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (161)
162

>  <Formula> (161)
C55H86O24

>  <MolWeight> (161)
1131.25694

>  <Cat> (161)
S4690

>  <Name> (161)
Escin

>  <Synonyms> (161)
Aescin

>  <Target> (161)
Immunology & Inflammation related

>  <Form> (161)
free base

>  <CAS> (161)
6805-41-0

>  <URL> (161)
http://selleckchem.com/products/escin.html

$$$$
S4711 Esculetin.cdx
csChFnd80/12052509052D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   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
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (162)
163

>  <Formula> (162)
C9H6O4

>  <MolWeight> (162)
178.14154

>  <Cat> (162)
S4711

>  <Name> (162)
Esculetin

>  <Synonyms> (162)
Cichorigenin, Aesculetin

>  <Target> (162)
Lipoxygenase

>  <Form> (162)
free base

>  <CAS> (162)
305-01-1

>  <URL> (162)
http://selleckchem.com/products/esculetin.html

$$$$
S4715 Benzamide.cdx
csChFnd80/12052509052D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.6999    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    0.0000    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
    0.0000    2.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
M  END
>  <Mol_ID> (163)
164

>  <Formula> (163)
C7H7NO

>  <MolWeight> (163)
121.13658

>  <Cat> (163)
S4715

>  <Name> (163)
Benzamide

>  <Target> (163)
PARP

>  <Form> (163)
free base

>  <CAS> (163)
55-21-0

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

$$$$
S4708 Palmitoylethanolamide.cdx
csChFnd80/12052509052D

 21 20  0  0  0  0  0  0  0  0999 V2000
   15.7343    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5056    0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9264    0.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2955    0.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1552    0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0851    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3654    0.0367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1735    2.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9296    0.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5757    0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7102    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4998    0.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0057    0.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0883    0.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390    0.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379    0.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (164)
165

>  <Formula> (164)
C18H37NO2

>  <MolWeight> (164)
299.49188

>  <Cat> (164)
S4708

>  <Name> (164)
Palmitoylethanolamide

>  <Synonyms> (164)
Palmidrol|N-palmitoylethanolamine

>  <Target> (164)
PPAR

>  <Form> (164)
free base

>  <CAS> (164)
544-31-0

>  <URL> (164)
http://selleckchem.com/products/palmitoylethanolamide.html

$$$$
S4714 (-)-Menthol.cdx
csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6235    2.1002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6192    3.4946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4011    1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316    4.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    2.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
M  END
>  <Mol_ID> (165)
166

>  <Formula> (165)
C10H20O

>  <MolWeight> (165)
156.2652

>  <Cat> (165)
S4714

>  <Name> (165)
(-)-Menthol

>  <Synonyms> (165)
L-Menthol, Levomenthol, Menthomenthol, Menthacamphor

>  <Target> (165)
TRP Channel

>  <Form> (165)
free base

>  <CAS> (165)
2216-51-5

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

$$$$
S4726 Lauric Acid.cdx
csChFnd80/12052509052D

 14 13  0  0  0  0  0  0  0  0999 V2000
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (166)
167

>  <Formula> (166)
C12H24O2

>  <MolWeight> (166)
200.31776

>  <Cat> (166)
S4726

>  <Name> (166)
Lauric Acid

>  <Synonyms> (166)
dodecanoic acid, N-Dodecanoic acid, Dodecylic acid

>  <Target> (166)
Anti-infection

>  <Form> (166)
free base

>  <CAS> (166)
143-07-7

>  <URL> (166)
http://selleckchem.com/products/lauric-acid.html

$$$$
S4723 (-)Epicatechin.cdx
csChFnd80/12052509052D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (167)
168

>  <Formula> (167)
C15H14O6

>  <MolWeight> (167)
290.26806

>  <Cat> (167)
S4723

>  <Name> (167)
(-)Epicatechin

>  <Synonyms> (167)
L-Epicatechin, (-)-Epicatechol

>  <Target> (167)
Antioxidant

>  <Form> (167)
free base

>  <CAS> (167)
490-46-0

>  <URL> (167)
http://selleckchem.com/products/-epicatechin.html

$$$$
S4746 (20S)-Protopanaxadiol.cdx
csChFnd80/12052509052D

 36 39  0  0  0  0  0  0  0  0999 V2000
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    7.3033    4.1581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.3033    5.5581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.3033    2.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    3.4730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8908    5.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8329    6.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6695    0.5422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9822    8.3394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0860    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  1  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  6  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 30  1  6  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 31  1  1  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 14  1  1  0  0  0
 13 19  1  1  0  0  0
 15 20  1  0  0  0  0
 15 32  1  6  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  1  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
>  <Mol_ID> (168)
169

>  <Formula> (168)
C30H52O3

>  <MolWeight> (168)
460.73208

>  <Cat> (168)
S4746

>  <Name> (168)
(20S)-Protopanaxadiol

>  <Synonyms> (168)
20-Epiprotopanaxadiol

>  <Target> (168)
P-gp

>  <Form> (168)
free base

>  <CAS> (168)
30636-90-9

>  <URL> (168)
http://selleckchem.com/products/20s-protopanaxadiol.html

$$$$
S4739 Oxyresveratrol.cdx
csChFnd80/12052509052D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6987    3.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4520    4.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8954    4.1993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  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
 16 11  1  0  0  0  0
 12 13  1  0  0  0  0
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 15 16  2  0  0  0  0
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M  END
>  <Mol_ID> (169)
170

>  <Formula> (169)
C14H12O4

>  <MolWeight> (169)
244.24268

>  <Cat> (169)
S4739

>  <Name> (169)
Oxyresveratrol

>  <Synonyms> (169)
Tetrahydroxystilbene, 2,3',4,5'-tetrahydroxystilbene

>  <Target> (169)
Tyrosinase

>  <Form> (169)
free base

>  <CAS> (169)
29700-22-9

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

$$$$
S4738 Arctiin.cdx
csChFnd80/12052509052D

 38 41  0  0  0  0  0  0  0  0999 V2000
   12.3073    2.2629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9626    2.1715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0073    3.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8925    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0442    3.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6579    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4093    3.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9194    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6660    2.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5160    2.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7100    7.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  6 10  2  0  0  0  0
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 11 15  2  0  0  0  0
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 20 24  1  0  0  0  0
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 28 25  1  1  0  0  0
 28 29  1  0  0  0  0
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 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
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 34 37  1  6  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (170)
171

>  <Formula> (170)
C27H34O11

>  <MolWeight> (170)
534.55226

>  <Cat> (170)
S4738

>  <Name> (170)
Arctiin

>  <Synonyms> (170)
Arctigenin-4-Glucoside, NSC 315527

>  <Target> (170)
AdipoR

>  <Form> (170)
free base

>  <CAS> (170)
20362-31-6

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

$$$$
S4737 Psoralen.cdx
csChFnd80/12052509052D

 14 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (171)
172

>  <Formula> (171)
C11H6O3

>  <MolWeight> (171)
186.16354

>  <Cat> (171)
S4737

>  <Name> (171)
Psoralen

>  <Synonyms> (171)
Psoralene, Ficusin, Furocoumarin

>  <Target> (171)
ADC Cytotoxin,DNA/RNA Synthesis

>  <Form> (171)
free base

>  <CAS> (171)
66-97-7

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

$$$$
Genistin.cdx
csChFnd80/12052509052D

 31 34  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    7.2704    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1201    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5408    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 15 20  2  0  0  0  0
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  1 22  1  1  0  0  0
  3 23  1  1  0  0  0
  2 24  1  6  0  0  0
 19 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 19  1  0  0  0  0
 22 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (172)
173

>  <Formula> (172)
C21H20O10

>  <MolWeight> (172)
432.3775

>  <Cat> (172)
S2301

>  <Name> (172)
Genistin (Genistoside)

>  <Synonyms> (172)
Genistoside, Genistine, Genistein 7-glucoside, Genistein glucoside

>  <Target> (172)
Estrogen/progestogen Receptor

>  <Form> (172)
free base

>  <CAS> (172)
529-59-9

>  <URL> (172)
http://selleckchem.com/products/Genistin(Genistoside).html

$$$$
S4742 Rebaudioside C.cdx
csChFnd80/12052509052D

 68 75  0  0  0  0  0  0  0  0999 V2000
    9.8438    4.4179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7230    5.0808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0020    5.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5530    3.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8438    3.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5463    4.4179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7230    6.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0020    6.4165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7298    5.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5463    3.0727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4255    5.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8884    8.0696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2673    3.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8317    6.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4557    5.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1573   13.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 63 66  1  1  0  0  0
M  END
>  <Mol_ID> (173)
174

>  <Formula> (173)
C44H70O22

>  <MolWeight> (173)
951.0134

>  <Cat> (173)
S4742

>  <Name> (173)
Rebaudioside C

>  <Synonyms> (173)
Dulcoside B

>  <Target> (173)
Others

>  <Form> (173)
free base

>  <CAS> (173)
63550-99-2

>  <URL> (173)
http://selleckchem.com/products/rebaudioside-c.html

$$$$
S4743 Wogonin.cdx
csChFnd80/12052509052D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6326    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    4.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (174)
175

>  <Formula> (174)
C16H12O5

>  <MolWeight> (174)
284.26348

>  <Cat> (174)
S4743

>  <Name> (174)
Wogonin

>  <Synonyms> (174)
Vogonin

>  <Target> (174)
CDK,Transferase

>  <Form> (174)
free base

>  <CAS> (174)
632-85-9

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

$$$$
S4752 Corticosterone.cdx
csChFnd80/12052509052D

 28 31  0  0  0  0  0  0  0  0999 V2000
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    3.6387    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0721    4.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605    5.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6109    2.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6155    4.6250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4323    5.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4361    3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0508    5.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4208    6.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1161    6.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2996    5.1541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6426    1.4428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.4975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  1  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  1  0  0  0
 16 18  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
  1 25  1  6  0  0  0
  5 26  1  6  0  0  0
  2 27  1  1  0  0  0
  3 28  1  1  0  0  0
M  END
>  <Mol_ID> (175)
176

>  <Formula> (175)
C21H30O4

>  <MolWeight> (175)
346.4605

>  <Cat> (175)
S4752

>  <Name> (175)
Corticosterone (NSC-9705)

>  <Synonyms> (175)
17-deoxycortisol, 11¦Â,21-dihydroxyprogesterone

>  <Target> (175)
Glucocorticoid Receptor

>  <Form> (175)
free base

>  <CAS> (175)
50-22-6

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

$$$$
S4753  Ganoderic acid A.cdx
csChFnd80/12052509052D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.2939    3.5537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0590    2.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2939    4.9232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6361    3.0990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8882    3.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590    1.4253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6282    5.3390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1020    5.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4413    4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    2.8132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8882    4.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650    0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0592    6.6709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6697    1.4162    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4310    3.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0693    7.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    2.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930    1.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    4.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4315    2.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4204    6.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3847    5.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7458    6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9878    4.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    5.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0591    1.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2710    0.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7098    5.2966    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3130    3.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0705    5.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4672    6.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0344    4.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 17 21  1  1  0  0  0
 17 22  1  6  0  0  0
 10 23  1  1  0  0  0
  1 24  1  6  0  0  0
  3 25  1  1  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 11 30  2  0  0  0  0
  4 31  1  6  0  0  0
  6 32  1  1  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (176)
177

>  <Formula> (176)
C30H44O7

>  <MolWeight> (176)
516.66616

>  <Cat> (176)
S4753

>  <Name> (176)
Ganoderic acid A

>  <Synonyms> (176)
N/A

>  <Target> (176)
Immunology & Inflammation related

>  <Form> (176)
free base

>  <CAS> (176)
81907-62-2

>  <URL> (176)
http://selleckchem.com/products/ganoderic-acid-a.html

$$$$
S3609 Berbamine (dihydrochloride).cdx
csChFnd80/12052509052D

 47 51  0  0  0  0  0  0  0  0999 V2000
    9.7222   26.6837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   26.6837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.6373    9.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8415    8.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6294   10.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4699    8.7814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0311    9.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8481    6.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8583   11.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4266   11.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4958    7.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2783    9.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0807   10.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2042    8.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0228    5.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2227   10.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3034    6.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0655    8.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3278   11.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0306    4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2108    6.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5061    5.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0244    7.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2557    3.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4084    5.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3767    4.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9083    6.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4464    4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3419    2.0782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0892    4.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6888    3.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3637    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5598    1.3986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2490    1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9804    4.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6966    2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9950    1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1428    2.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7161    0.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5215    2.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0934    0.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4170    9.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5406   10.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9270    2.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2029    7.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4157    8.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 28  1  0  0  0  0
 26 30  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  1  0  0  0
 29 33  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 36  1  0  0  0  0
 34 39  2  0  0  0  0
 34 40  1  0  0  0  0
 37 41  2  0  0  0  0
 37 42  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  2  0  0  0  0
 14 43  1  0  0  0  0
 19 44  1  0  0  0  0
 26 45  1  0  0  0  0
 45 34  1  0  0  0  0
 21 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Mol_ID> (177)
178

>  <Formula> (177)
C37H42Cl2N2O6

>  <MolWeight> (177)
681.64518

>  <Cat> (177)
S3609

>  <Name> (177)
Berbamine dihydrochloride

>  <Synonyms> (177)
BA, BBM

>  <Target> (177)
Bcr-Abl,CaMK,NF-¦ÊB

>  <Form> (177)
dihydrochloride

>  <CAS> (177)
6078-17-7

>  <URL> (177)
http://selleckchem.com/products/berbamine-dihydrochloride.html

$$$$
S3612 Rosmarinic acid.cdx
csChFnd80/12052509052D

 26 27  0  0  0  0  0  0  0  0999 V2000
   10.9118    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1346    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.1905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3366    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5501    2.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5549    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  5  2  1  1  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (178)
179

>  <Formula> (178)
C18H16O8

>  <MolWeight> (178)
360.31484

>  <Cat> (178)
S3612

>  <Name> (178)
Rosmarinic acid

>  <Synonyms> (178)
Rosemary acid

>  <Target> (178)
Complement System,I¦ÊB/IKK

>  <Form> (178)
free base

>  <CAS> (178)
20283-92-5

>  <URL> (178)
http://selleckchem.com/products/rosmarinic-acid.html

$$$$
S3617 (20S)-Protopanaxatriol.cdx
csChFnd80/12052509052D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2125    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  1  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
    8.6060    3.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    6.0326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0387    7.3642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7073    7.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4161    9.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0847    9.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7936   10.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622   11.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8340   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4713    8.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0623    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3702    6.9314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    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
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 16 23  1  0  0  0  0
 24 15  1  6  0  0  0
 11 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
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
  3 28  1  0  0  0  0
  7 28  1  0  0  0  0
 28 29  1  1  0  0  0
  1 30  1  1  0  0  0
  8 31  1  6  0  0  0
 25 32  1  1  0  0  0
 16 33  1  6  0  0  0
 27 34  1  6  0  0  0
 10 35  1  1  0  0  0
 24 36  1  1  0  0  0
M  END
>  <Mol_ID> (179)
180

>  <Formula> (179)
C30H52O4

>  <MolWeight> (179)
476.73148

>  <Cat> (179)
S3617

>  <Name> (179)
(20S)-Protopanaxatriol

>  <Synonyms> (179)
g-PPT, 20(S)-APPT

>  <Target> (179)
Estrogen/progestogen Receptor,Glucocorticoid Receptor

>  <Form> (179)
free base

>  <CAS> (179)
34080-08-5

>  <URL> (179)
http://selleckchem.com/products/20s-protopanaxatriol.html

$$$$
S3622 Diammonium Glycyrrhizinate.cdx
csChFnd80/12052509052D

 65 69  0  0  0  0  0  0  0  0999 V2000
   13.3576    6.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434    4.8745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3576    5.5532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7147    4.8745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8573    4.8745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4287    3.4637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8752    9.1247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9289    5.5710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0894    6.9818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8573    3.4637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8573    7.7139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    2.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434    7.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3216    7.6783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9289    6.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    5.5888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4287    4.8745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1074    9.8032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7147    3.4637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5720    7.6783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3216    9.0890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0894    5.5532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7863    9.8032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5720    9.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7863    6.9818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2143    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607    9.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    2.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2860    3.4637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1434    3.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2328   11.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003    5.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5720    4.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9289    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7325    7.7139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7863    5.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2860    4.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0007    9.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0007    7.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6787   11.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    1.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0720   12.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5361    6.9639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    5.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    6.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1074   11.2142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5361    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434    6.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7147    6.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3576    4.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465    9.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8398   11.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9110    1.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9647    1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3756   11.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9289    4.1959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7147    2.1066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8607    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
 13  1  2  0  0  0  0
 20  1  1  0  0  0  0
  2  3  1  0  0  0  0
 31  2  1  0  0  0  0
  2 49  1  1  0  0  0
  8  2  1  0  0  0  0
 34  3  1  0  0  0  0
  3 51  1  6  0  0  0
  4  8  1  0  0  0  0
 19  4  1  0  0  0  0
 33  4  1  0  0  0  0
  4 50  1  1  0  0  0
  5 10  1  0  0  0  0
 16  5  1  0  0  0  0
  5 22  1  1  0  0  0
  6 12  1  0  0  0  0
 17  6  1  0  0  0  0
  6 27  1  6  0  0  0
  7 11  1  0  0  0  0
  7 28  1  6  0  0  0
 18  7  1  0  0  0  0
  8 15  1  0  0  0  0
  8 59  1  6  0  0  0
  9 22  1  0  0  0  0
 11  9  1  0  0  0  0
 14  9  1  0  0  0  0
  9 62  1  1  0  0  0
 10 29  1  0  0  0  0
 12 10  1  0  0  0  0
 10 61  1  6  0  0  0
 15 13  1  0  0  0  0
 21 14  1  0  0  0  0
 14 44  1  1  0  0  0
 36 15  2  0  0  0  0
 16 46  1  6  0  0  0
 16 17  1  0  0  0  0
 17 45  1  1  0  0  0
 18 21  1  0  0  0  0
 18 47  1  1  0  0  0
 23 19  1  0  0  0  0
 19 63  1  6  0  0  0
 19 35  1  0  0  0  0
 25 20  1  0  0  0  0
 26 20  1  0  0  0  0
 20 60  1  6  0  0  0
 21 48  1  6  0  0  0
 55 23  1  0  0  0  0
 56 23  1  0  0  0  0
 23 30  1  0  0  0  0
 24 25  1  0  0  0  0
 24 32  1  1  0  0  0
 24 57  1  6  0  0  0
 39 24  1  0  0  0  0
 37 26  1  0  0  0  0
 40 26  1  0  0  0  0
 26 58  1  1  0  0  0
 42 27  2  0  0  0  0
 52 27  1  0  0  0  0
 41 28  2  0  0  0  0
 53 28  1  0  0  0  0
 30 29  1  1  0  0  0
 30 38  1  0  0  0  0
 35 31  1  0  0  0  0
 43 32  2  0  0  0  0
 54 32  1  0  0  0  0
 38 33  1  0  0  0  0
 37 34  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (180)
181

>  <Formula> (180)
C42H68N2O16

>  <MolWeight> (180)
856.99312

>  <Cat> (180)
S3622

>  <Name> (180)
Diammonium Glycyrrhizinate

>  <Synonyms> (180)
N/A

>  <Target> (180)
Immunology & Inflammation related

>  <Form> (180)
ammonium salt

>  <CAS> (180)
79165-06-3

>  <URL> (180)
http://selleckchem.com/products/diammonium-glycyrrhizinate.html

$$$$
S3613 Scoparone.cdx
csChFnd80/12052509052D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8555    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    2.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488    0.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2766    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4845    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (181)
182

>  <Formula> (181)
C11H10O4

>  <MolWeight> (181)
206.1947

>  <Cat> (181)
S3613

>  <Name> (181)
Scoparone

>  <Synonyms> (181)
6,7-dimethoxycoumarin, Aesculetin dimethyl ether, 6,7-Dimethylesculetin, Escoparone

>  <Target> (181)
Others

>  <Form> (181)
free base

>  <CAS> (181)
120-08-1

>  <URL> (181)
http://selleckchem.com/products/scoparone.html

$$$$
S3629 Syringic acid.cdx
csChFnd80/12052509052D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8440    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    3.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2698    2.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    3.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    1.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    6.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (182)
183

>  <Formula> (182)
C9H10O5

>  <MolWeight> (182)
198.1727

>  <Cat> (182)
S3629

>  <Name> (182)
Syringic acid

>  <Synonyms> (182)
3,5-dimethyl ether Gallic Acid, 3,5-dimethoxy-4-hydroxy Benzoic Acid, NSC 2129, SYRA

>  <Target> (182)
Antioxidant

>  <Form> (182)
free base

>  <CAS> (182)
530-57-4

>  <URL> (182)
http://selleckchem.com/products/syringic-acid.html

$$$$
S3630 Methyl Vanillate.cdx
csChFnd80/12052509052D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6085    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    2.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    4.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    4.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0326    4.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    6.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    0.7047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    4.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (183)
184

>  <Formula> (183)
C9H10O4

>  <MolWeight> (183)
182.1733

>  <Cat> (183)
S3630

>  <Name> (183)
Methyl Vanillate

>  <Synonyms> (183)
N/A

>  <Target> (183)
Wnt/beta-catenin

>  <Form> (183)
free base

>  <CAS> (183)
3943-74-6

>  <URL> (183)
http://selleckchem.com/products/methyl-vanillate.html

$$$$
S3610 Cordycepin.cdx
csChFnd80/12052509052D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.8869    5.3861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    5.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    4.0535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0612    6.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    7.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4293    5.1212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    3.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2832    2.9247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8813    7.6513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    7.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6450    5.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    2.2177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4631    1.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6832    2.9247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6360    7.2231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    9.3250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (184)
185

>  <Formula> (184)
C10H13N5O3

>  <MolWeight> (184)
251.24192

>  <Cat> (184)
S3610

>  <Name> (184)
Cordycepin

>  <Synonyms> (184)
3'-Deoxyadenosine

>  <Target> (184)
MMP

>  <Form> (184)
free base

>  <CAS> (184)
73-03-0

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

$$$$
S3625 Tyramine.cdx
csChFnd80/12052509052D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6425    2.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395    2.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    0.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    2.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    0.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928    2.7937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (185)
186

>  <Formula> (185)
C8H11NO

>  <MolWeight> (185)
137.17904

>  <Cat> (185)
S3625

>  <Name> (185)
Tyramine

>  <Synonyms> (185)
4-hydroxyphenethylamine, para-tyramine, mydrial, uteramin

>  <Target> (185)
TAAR

>  <Form> (185)
free base

>  <CAS> (185)
51-67-2

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

$$$$
S3626 Sesamol.cdx
csChFnd80/12052509052D

 10 11  0  0  0  0  0  0  0  0999 V2000
    3.6251    0.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9535    0.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9693    2.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843    1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (186)
187

>  <Formula> (186)
C7H6O3

>  <MolWeight> (186)
138.12074

>  <Cat> (186)
S3626

>  <Name> (186)
Sesamol

>  <Synonyms> (186)
1,3-Benzodioxol-5-ol, 3,4-Methylenedioxyphenol

>  <Target> (186)
Antioxidant

>  <Form> (186)
free base

>  <CAS> (186)
533-31-3

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

$$$$
S3627 Tryptamine.cdx
csChFnd80/12052509052D

 12 13  0  0  0  0  0  0  0  0999 V2000
    5.9680    5.5188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444    4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    3.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    2.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839    1.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    0.2845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 12  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (187)
188

>  <Formula> (187)
C10H12N2

>  <MolWeight> (187)
160.21568

>  <Cat> (187)
S3627

>  <Name> (187)
Tryptamine

>  <Synonyms> (187)
N/A

>  <Target> (187)
TAAR

>  <Form> (187)
free base

>  <CAS> (187)
61-54-1

>  <URL> (187)
http://selleckchem.com/products/tryptamine.html

$$$$
S3675 Umbelliferone.cdx
csChFnd80/12052509052D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.6420    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    2.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8470    2.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (188)
189

>  <Formula> (188)
C9H6O3

>  <MolWeight> (188)
162.14214

>  <Cat> (188)
S3675

>  <Name> (188)
Umbelliferone

>  <Synonyms> (188)
7-hydroxycoumarin, hydrangine, skimmetine, beta-umbelliferone

>  <Target> (188)
Immunology & Inflammation related

>  <Form> (188)
free base

>  <CAS> (188)
93-35-6

>  <URL> (188)
http://selleckchem.com/products/umbelliferone.html

$$$$
S3677 Cinnamic acid.cdx
csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4223    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2709    2.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    4.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (189)
190

>  <Formula> (189)
C9H8O2

>  <MolWeight> (189)
148.15862

>  <Cat> (189)
S3677

>  <Name> (189)
Cinnamic acid

>  <Synonyms> (189)
trans-Cinnamic acid, Phenylacrylic acid, Cinnamylic acid, 3-Phenylacrylic acid|(E)-Cinnamic acid, Benzenepropenoic acid, Isocinnamic acid

>  <Target> (189)
Others

>  <Form> (189)
free base

>  <CAS> (189)
140-10-3

>  <URL> (189)
http://selleckchem.com/products/cinnamic-acid.html

$$$$
S3693 2,6-Dihydroxypurine.cdx
csChFnd80/12052509052D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (190)
191

>  <Formula> (190)
C5H4N4O2

>  <MolWeight> (190)
152.11086

>  <Cat> (190)
S3693

>  <Name> (190)
2,6-Dihydroxypurine

>  <Synonyms> (190)
Xanthine, Isoxanthine

>  <Target> (190)
Others

>  <Form> (190)
free base

>  <CAS> (190)
69-89-6

>  <URL> (190)
http://selleckchem.com/products/2-6-dihydroxypurine.html

$$$$
S3742 Cholic acid.cdx
csChFnd80/12052509052D

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6060    3.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4289    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0387    6.6640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3909    7.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7534    8.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1057    8.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0487    7.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0621    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0955    7.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4680   10.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  6  0  0  0
 15 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  0  0  0  0
  1 27  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  1  1  0  0  0
 19 29  2  0  0  0  0
 19 30  1  0  0  0  0
 26 31  1  6  0  0  0
 11 32  1  1  0  0  0
 12 33  1  6  0  0  0
M  END
>  <Mol_ID> (191)
192

>  <Formula> (191)
C24H40O5

>  <MolWeight> (191)
408.5714

>  <Cat> (191)
S3742

>  <Name> (191)
Cholic acid

>  <Synonyms> (191)
N/A

>  <Target> (191)
Others

>  <Form> (191)
free base

>  <CAS> (191)
81-25-4

>  <URL> (191)
http://selleckchem.com/products/cholic-acid.html

$$$$
S3679 Flavanone.cdx
csChFnd80/12052509052D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4279    4.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    2.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    4.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    4.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    4.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    2.8125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0004    2.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4684    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4760    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (192)
193

>  <Formula> (192)
C15H12O2

>  <MolWeight> (192)
224.25458

>  <Cat> (192)
S3679

>  <Name> (192)
Flavanone

>  <Synonyms> (192)
2,3-Dihydroflavone, 4-Flavanone, 2-Phenyl-4-chromanone, 2-Phenylchroman-4-one

>  <Target> (192)
Antioxidant

>  <Form> (192)
free base

>  <CAS> (192)
487-26-3

>  <URL> (192)
http://selleckchem.com/products/flavanone.html

$$$$
Colchicine.cdx
csChFnd80/12052509052D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.6958    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6958    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1207    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1207    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    2.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.5729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2363    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    4.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    5.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    5.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    5.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    7.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    7.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848    5.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.8729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.9656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    4.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289    2.9705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289    0.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1165    5.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289    4.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5371    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  2  0  0  0  0
  9 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  6 24  1  0  0  0  0
  5 25  1  0  0  0  0
  4 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
  9 30  1  1  0  0  0
M  END
>  <Mol_ID> (193)
194

>  <Formula> (193)
C22H25NO6

>  <MolWeight> (193)
399.437

>  <Cat> (193)
S2284

>  <Name> (193)
Colchicine (NSC 757)

>  <Synonyms> (193)
Colchineos, Colchisol, Colcin,NSC 757

>  <Target> (193)
Microtubule Associated

>  <Form> (193)
free base

>  <CAS> (193)
64-86-8

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

$$$$
Cinchonine.cdx
csChFnd80/12052509052D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8087    5.0754    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.1021    4.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729    6.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544    5.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    6.1861    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8087    6.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    7.5861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4485    8.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2361    7.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    3.6803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8734    8.2861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 22  1  6  0  0  0
 12 23  1  6  0  0  0
 19 24  1  1  0  0  0
 17 16  1  0  0  0  0
M  END
>  <Mol_ID> (194)
195

>  <Formula> (194)
C19H22N2O

>  <MolWeight> (194)
294.39078

>  <Cat> (194)
S2283

>  <Name> (194)
Cinchonine(LA40221)

>  <Synonyms> (194)
N/A

>  <Target> (194)
5-alpha Reductase

>  <Form> (194)
free base

>  <CAS> (194)
118-10-5

>  <URL> (194)
http://selleckchem.com/products/cinchonine.html

$$$$
S4759 p-Coumaric Acid.cdx
csChFnd80/12052509052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (195)
196

>  <Formula> (195)
C9H8O3

>  <MolWeight> (195)
164.15802

>  <Cat> (195)
S4759

>  <Name> (195)
p-Coumaric Acid

>  <Synonyms> (195)
4-Hydroxycinnamic acid, P-Hydroxycinnamic acid, 4-Coumaric acid, Trans-p-Coumaric acid, para-Coumaric Acid

>  <Target> (195)
Anti-infection

>  <Form> (195)
free base

>  <CAS> (195)
501-98-4

>  <URL> (195)
http://selleckchem.com/products/p-coumaric-acid.html

$$$$
S4758 Crocin.cdx
csChFnd80/12052509052D

 68 71  0  0  0  0  0  0  0  0999 V2000
    7.2378   10.4814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2182    9.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4479   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027   11.1579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0413    8.4734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4433   12.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436   10.5636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (196)
197

>  <Formula> (196)
C44H64O24

>  <MolWeight> (196)
976.96456

>  <Cat> (196)
S4758

>  <Name> (196)
Crocin

>  <Synonyms> (196)
Alpha-Crocin, Gardenia Yellow

>  <Target> (196)
Apoptosis related

>  <Form> (196)
free base

>  <CAS> (196)
42553-65-1

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

$$$$
S3938 Bisdemethoxycurcumin.cdx
csChFnd80/12052509052D

 23 24  0  0  0  0  0  0  0  0999 V2000
    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
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (197)
198

>  <Formula> (197)
C19H16O4

>  <MolWeight> (197)
308.32794

>  <Cat> (197)
S3938

>  <Name> (197)
Bisdemethoxycurcumin (BDMC)

>  <Synonyms> (197)
N/A

>  <Target> (197)
Apoptosis related

>  <Form> (197)
free base

>  <CAS> (197)
33171-05-0

>  <URL> (197)
http://selleckchem.com/products/bisdemethoxycurcumin.html

$$$$
S3940 3'-Hydroxypterostilbene.cdx
csChFnd80/12052509052D

 20 21  0  0  0  0  0  0  0  0999 V2000
    9.6900    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (198)
199

>  <Formula> (198)
C16H16O4

>  <MolWeight> (198)
272.29584

>  <Cat> (198)
S3940

>  <Name> (198)
3'-Hydroxypterostilbene

>  <Synonyms> (198)
3'-HPT

>  <Target> (198)
ERK,JNK,p38 MAPK,S6 Kinase

>  <Form> (198)
free base

>  <CAS> (198)
475231-21-1

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

$$$$
S3941 Pinocembrin.cdx
csChFnd80/12052509052D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13 15  2  0  0  0  0
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 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (199)
200

>  <Formula> (199)
C15H12O4

>  <MolWeight> (199)
256.25338

>  <Cat> (199)
S3941

>  <Name> (199)
Pinocembrin

>  <Synonyms> (199)
Dihydrochrysin, Galangin flavanone, 5,7-Dihydroxyflavanone

>  <Target> (199)
ADC Cytotoxin,Anti-infection

>  <Form> (199)
free base

>  <CAS> (199)
480-39-7

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

$$$$
S3942 Cardamonin.cdx
csChFnd80/12052509052D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.8998    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
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (200)
201

>  <Formula> (200)
C16H14O4

>  <MolWeight> (200)
270.27996

>  <Cat> (200)
S3867

>  <Name> (200)
(E)-Cardamonin

>  <Synonyms> (200)
Alpinetin chalcone, cardamomin

>  <Target> (200)
NF-¦ÊB,TRP Channel

>  <Form> (200)
free base

>  <CAS> (200)
19309-14-9

>  <URL> (200)
http://selleckchem.com/products/e-cardamoni.html

$$$$
S3981 Sinapinic Acid.cdx
csChFnd80/12052509052D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2131    4.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    4.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    4.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    4.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    0.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    4.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    4.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4487    4.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    6.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (201)
202

>  <Formula> (201)
C11H12O5

>  <MolWeight> (201)
224.20998

>  <Cat> (201)
S3981

>  <Name> (201)
Sinapinic Acid

>  <Synonyms> (201)
Sinapic acid

>  <Target> (201)
ACE,HDAC

>  <Form> (201)
free base

>  <CAS> (201)
530-59-6

>  <URL> (201)
http://selleckchem.com/products/sinapinic-acid.html

$$$$
S3983 Caryophyllene oxide.cdx
csChFnd80/12052509052D

 19 21  0  0  0  0  0  0  0  0999 V2000
    5.9962    4.3655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4693    3.0770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4087    4.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049    5.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6571    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9962    1.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225    4.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435    3.7682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4225    1.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435    2.3556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1307    3.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307    2.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241    4.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3953    2.3086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    5.0869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    1.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  1  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  1  0  0  0
 10 13  2  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  6  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (202)
203

>  <Formula> (202)
C15H24O

>  <MolWeight> (202)
220.35046

>  <Cat> (202)
S3983

>  <Name> (202)
Caryophyllene oxide

>  <Synonyms> (202)
N/A

>  <Target> (202)
Others

>  <Form> (202)
free base

>  <CAS> (202)
1139-30-6

>  <URL> (202)
http://selleckchem.com/products/caryophyllene-oxide.html

$$$$
S3959 (+)-Borneol.cdx
csChFnd80/12052509052D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6574    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2941    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4060    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8686    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
M  END
>  <Mol_ID> (203)
204

>  <Formula> (203)
C10H18O

>  <MolWeight> (203)
154.24932

>  <Cat> (203)
S3959

>  <Name> (203)
(+)-Borneol

>  <Synonyms> (203)
N/A

>  <Target> (203)
GABA Receptor

>  <Form> (203)
free base

>  <CAS> (203)
464-43-7

>  <URL> (203)
http://selleckchem.com/products/positive-rotation-borneol.html

$$$$
S3956 Tetramethylpyrazine.cdx
csChFnd80/12052509052D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2130    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    2.7858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    0.0000    0.0000 N   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
    3.6326    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (204)
205

>  <Formula> (204)
C8H12N2

>  <MolWeight> (204)
136.19428

>  <Cat> (204)
S3956

>  <Name> (204)
Tetramethylpyrazine

>  <Synonyms> (204)
ligustrazine

>  <Target> (204)
Immunology & Inflammation related

>  <Form> (204)
free base

>  <CAS> (204)
1124-11-4

>  <URL> (204)
http://selleckchem.com/products/tetramethylpyrazine.html

$$$$
S3960 Higenamine hydrochloride.cdx
csChFnd80/12052509052D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9811    1.1620    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (205)
206

>  <Formula> (205)
C16H18ClNO3

>  <MolWeight> (205)
307.77202

>  <Cat> (205)
S3960

>  <Name> (205)
Higenamine hydrochloride

>  <Synonyms> (205)
Norcoclaurine HCl, (+-)-Demethylcoclaurine hydrochloride

>  <Target> (205)
Adrenergic Receptor

>  <Form> (205)
hydrochloride

>  <CAS> (205)
11041-94-4

>  <URL> (205)
http://selleckchem.com/products/higenamine-hydrochloride.html

$$$$
S3839 1-Deoxynojirimycin.cdx
csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1100    3.6488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5066    3.6392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    1.2240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    2.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135    4.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3900    0.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7  9  1  0  0  0  0
  9 11  1  6  0  0  0
M  END
>  <Mol_ID> (206)
207

>  <Formula> (206)
C6H13NO4

>  <MolWeight> (206)
163.17172

>  <Cat> (206)
S3839

>  <Name> (206)
1-Deoxynojirimycin

>  <Synonyms> (206)
duvoglustat, moranolin

>  <Target> (206)
Carbohydrate Metabolism

>  <Form> (206)
free base

>  <CAS> (206)
19130-96-2

>  <URL> (206)
http://selleckchem.com/products/1-deoxynojirimycin.html

$$$$
S3814 Tubeimoside I.cdx
csChFnd80/12052509052D

 95105  0  0  0  0  0  0  0  0999 V2000
   17.0347   11.2562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8343   11.9674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0347    9.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2570   10.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2570   11.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6011   11.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8343   13.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8343    9.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (207)
208

>  <Formula> (207)
C63H98O29

>  <MolWeight> (207)
1319.43482

>  <Cat> (207)
S3814

>  <Name> (207)
Tubeimoside I

>  <Synonyms> (207)
Lobatoside H

>  <Target> (207)
Apoptosis related

>  <Form> (207)
free base

>  <CAS> (207)
102040-03-9

>  <URL> (207)
http://selleckchem.com/products/tubeimoside-i.html

$$$$
S3815 Mogroside V.cdx
csChFnd80/12052509052D

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M  END
>  <Mol_ID> (208)
209

>  <Formula> (208)
C60H102O29

>  <MolWeight> (208)
1287.43448

>  <Cat> (208)
S3815

>  <Name> (208)
Mogroside V

>  <Synonyms> (208)
N/A

>  <Target> (208)
Others

>  <Form> (208)
free base

>  <CAS> (208)
88901-36-4

>  <URL> (208)
http://selleckchem.com/products/mogroside-v.html

$$$$
S3817 Harmine hydrochloride.cdx
csChFnd80/12052509052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.2770    2.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8858    3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0433    5.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3108    4.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5318    1.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4289    3.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7130    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
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  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
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M  END
>  <Mol_ID> (209)
210

>  <Formula> (209)
C13H13ClN2O

>  <MolWeight> (209)
248.70812

>  <Cat> (209)
S3817

>  <Name> (209)
Harmine hydrochloride

>  <Synonyms> (209)
Telepathine hydrochloride

>  <Target> (209)
5-HT Receptor,ADC Cytotoxin,DYRK,MAO

>  <Form> (209)
hydrochloride

>  <CAS> (209)
343-27-1

>  <URL> (209)
http://selleckchem.com/products/harmine-hydrochloride.html

$$$$
S3819 Decursinol angelate.cdx
csChFnd80/12052509052D

 24 26  0  0  0  0  0  0  0  0999 V2000
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 11  4  2  0  0  0  0
 12  6  1  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 15  3  1  0  0  0  0
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 18  3  2  0  0  0  0
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 24 20  1  0  0  0  0
  7 14  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
>  <Mol_ID> (210)
211

>  <Formula> (210)
C19H20O5

>  <MolWeight> (210)
328.3591

>  <Cat> (210)
S3819

>  <Name> (210)
Decursinol angelate

>  <Synonyms> (210)
N/A

>  <Target> (210)
PKC

>  <Form> (210)
free base

>  <CAS> (210)
130848-06-5

>  <URL> (210)
http://selleckchem.com/products/decursinol-angelate.html

$$$$
S3820 Dehydroevodiamine hydrochloride.cdx
csChFnd80/12052509052D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
 13 15  2  0  0  0  0
 16 17  2  0  0  0  0
 17 14  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 10 22  1  0  0  0  0
  7 23  2  0  0  0  0
 16 15  1  0  0  0  0
M  END
>  <Mol_ID> (211)
212

>  <Formula> (211)
C19H16ClN3O

>  <MolWeight> (211)
337.80284

>  <Cat> (211)
S3820

>  <Name> (211)
Dehydroevodiamine hydrochloride

>  <Synonyms> (211)
N/A

>  <Target> (211)
AChR

>  <Form> (211)
hydrochloride

>  <CAS> (211)
111664-82-5

>  <URL> (211)
http://selleckchem.com/products/dehydroevodiamine-hydrochloride.html

$$$$
S3824 Quercitrin.cdx
csChFnd80/12052509052D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2821    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9138    6.9902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9175    8.3902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7107   10.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    6.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1318    9.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  6  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 22  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  6  0  0  0
 26 31  1  6  0  0  0
 26 29  1  0  0  0  0
 29 32  1  1  0  0  0
M  END
>  <Mol_ID> (212)
213

>  <Formula> (212)
C21H20O11

>  <MolWeight> (212)
448.3769

>  <Cat> (212)
S3824

>  <Name> (212)
Quercitrin

>  <Synonyms> (212)
3-rhamnosyl quercetin, Sophoretin, Meletin, Xanthaurine

>  <Target> (212)
Immunology & Inflammation related

>  <Form> (212)
free base

>  <CAS> (212)
522-12-3

>  <URL> (212)
http://selleckchem.com/products/quercitrin.html

$$$$
S3825 Glycitin.cdx
csChFnd80/12052509052D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.5223    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7348    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3099    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3099    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7348    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9472    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7348    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9472    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1596    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1596    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3721    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638    4.2155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3721    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5845    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459    2.8156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603    4.9309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5845    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.1311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2391    4.2464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4782    6.3308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7969    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213    2.8465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4068    0.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357    4.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856    0.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 18 14  1  6  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  6  0  0  0
 25 30  1  6  0  0  0
 25 28  1  0  0  0  0
 28 31  1  1  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (213)
214

>  <Formula> (213)
C22H22O10

>  <MolWeight> (213)
446.40408

>  <Cat> (213)
S3825

>  <Name> (213)
Glycitin

>  <Synonyms> (213)
Glycitein-7-¦Â-O-glucoside

>  <Target> (213)
Others

>  <Form> (213)
free base

>  <CAS> (213)
40246-10-4

>  <URL> (213)
http://selleckchem.com/products/glycitin.html

$$$$
S3826 Hydroxytyrosol.cdx
csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6525    3.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    3.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735    4.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (214)
215

>  <Formula> (214)
C8H10O3

>  <MolWeight> (214)
154.1632

>  <Cat> (214)
S3826

>  <Name> (214)
Hydroxytyrosol

>  <Synonyms> (214)
3-Hydroxytyrosol; 3,4-dihydroxyphenylethanol; Dihydroxyphenylethanol; 2-(3,4-Di-hydroxyphenyl)-ethanol

>  <Target> (214)
Others

>  <Form> (214)
free base

>  <CAS> (214)
10597-60-1

>  <URL> (214)
http://selleckchem.com/products/hydroxytyrosol.html

$$$$
S3827 Royal jelly acid.cdx
csChFnd80/12052509052D

 13 12  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (215)
216

>  <Formula> (215)
C10H18O3

>  <MolWeight> (215)
186.24812

>  <Cat> (215)
S3827

>  <Name> (215)
Royal jelly acid

>  <Synonyms> (215)
10-Hydroxy-trans-2-decenoic acid, 10H2DA

>  <Target> (215)
IFN

>  <Form> (215)
free base

>  <CAS> (215)
14113-05-4

>  <URL> (215)
http://selleckchem.com/products/royal-jelly-acid.html

$$$$
S3828 Orcinol glucoside.cdx
csChFnd80/12052509052D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8498    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  6  0  0  0
  3  4  1  0  0  0  0
  3  8  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  6  0  0  0
  5  6  1  0  0  0  0
  5 10  1  1  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (216)
217

>  <Formula> (216)
C13H18O7

>  <MolWeight> (216)
286.27782

>  <Cat> (216)
S3828

>  <Name> (216)
Orcinol glucoside

>  <Synonyms> (216)
Sakakin

>  <Target> (216)
Others

>  <Form> (216)
free base

>  <CAS> (216)
21082-33-7

>  <URL> (216)
http://selleckchem.com/products/orcinol-glucoside.html

$$$$
S3833 Amentoflavone.cdx
csChFnd80/12052509052D

 40 45  0  0  0  0  0  0  0  0999 V2000
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
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 14 20  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 25 32  2  0  0  0  0
 32 33  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 34 40  2  0  0  0  0
 16 31  1  0  0  0  0
M  END
>  <Mol_ID> (217)
218

>  <Formula> (217)
C30H18O10

>  <MolWeight> (217)
538.45792

>  <Cat> (217)
S3833

>  <Name> (217)
Amentoflavone

>  <Synonyms> (217)
Didemethyl Ginkgetin

>  <Target> (217)
P450 (e.g. CYP17)

>  <Form> (217)
free base

>  <CAS> (217)
1617-53-4

>  <URL> (217)
http://selleckchem.com/products/amentoflavone.html

$$$$
S3834 Astaxanthin.cdx
csChFnd80/12052509052D

 44 45  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1161    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    5.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1948    6.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2949    4.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    4.8156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.3109    2.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3109    5.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  4 10  2  0  0  0  0
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 10 13  1  0  0  0  0
 11 14  1  6  0  0  0
 13 15  2  0  0  0  0
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 15 17  1  0  0  0  0
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 25 26  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
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 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  1  0  0  0  0
 40 43  2  0  0  0  0
 40 42  1  0  0  0  0
 42 44  1  6  0  0  0
M  END
>  <Mol_ID> (218)
219

>  <Formula> (218)
C40H52O4

>  <MolWeight> (218)
596.83848

>  <Cat> (218)
S3834

>  <Name> (218)
Astaxanthin

>  <Synonyms> (218)
¦Â-Carotene-4,4'-dione, Trans-Astaxanthin

>  <Target> (218)
PPAR

>  <Form> (218)
free base

>  <CAS> (218)
472-61-7

>  <URL> (218)
http://selleckchem.com/products/astaxanthin.html

$$$$
S3835 Loganin.cdx
csChFnd80/12052509052D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.2655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    8.6655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.5655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5183    6.8329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    9.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183    9.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954    7.9655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    8.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2954    7.9655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870   10.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034    5.8731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034   10.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864    5.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  1  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
 12  7  1  1  0  0  0
  8 10  1  0  0  0  0
  9 13  1  1  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 19 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 24  1  1  0  0  0
 20 22  1  0  0  0  0
 22 25  1  6  0  0  0
 23 26  1  0  0  0  0
  4 29  1  1  0  0  0
M  END
>  <Mol_ID> (219)
220

>  <Formula> (219)
C17H26O10

>  <MolWeight> (219)
390.38234

>  <Cat> (219)
S3835

>  <Name> (219)
Loganin

>  <Synonyms> (219)
Loganoside

>  <Target> (219)
AChR,BACE,BChE

>  <Form> (219)
free base

>  <CAS> (219)
18524-94-2

>  <URL> (219)
http://selleckchem.com/products/loganin.html

$$$$
S3836 6-Gingerol.cdx
csChFnd80/12052509052D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.8540    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4914    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9162    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1287    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3411    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5535    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7660    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    6.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4256    2.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    2.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    4.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    4.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    0.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7038    6.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
  1 12  1  0  0  0  0
  5 21  1  1  0  0  0
M  END
>  <Mol_ID> (220)
221

>  <Formula> (220)
C17H26O4

>  <MolWeight> (220)
294.38594

>  <Cat> (220)
S3836

>  <Name> (220)
6-Gingerol

>  <Synonyms> (220)
N/A

>  <Target> (220)
Apoptosis related

>  <Form> (220)
free base

>  <CAS> (220)
23513-14-6

>  <URL> (220)
http://selleckchem.com/products/6-gingerol.html

$$$$
S3838 Carnosic acid.cdx
csChFnd80/12052509052D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0439    4.2039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8345    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    3.4901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0439    5.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2389    5.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4712    4.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    6.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0439    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 25  1  1  0  0  0
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 10 17  1  0  0  0  0
 13 20  2  0  0  0  0
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 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (221)
222

>  <Formula> (221)
C20H28O4

>  <MolWeight> (221)
332.43392

>  <Cat> (221)
S3838

>  <Name> (221)
Carnosic acid

>  <Synonyms> (221)
Salvin

>  <Target> (221)
ROS

>  <Form> (221)
free base

>  <CAS> (221)
3650-09-7

>  <URL> (221)
http://selleckchem.com/products/carnosic-acid.html

$$$$
S3841 Eleutheroside B.cdx
csChFnd80/12052509052D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0606    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4855    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    4.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    2.1062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6979    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    4.9065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2159    2.8033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4289    0.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9104    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4221    6.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    2.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1228    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    7.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3352    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  9  4  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  6  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 17 22  1  1  0  0  0
 17 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  6  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (222)
223

>  <Formula> (222)
C17H24O9

>  <MolWeight> (222)
372.36706

>  <Cat> (222)
S3841

>  <Name> (222)
Eleutheroside B

>  <Synonyms> (222)
syringin, Syringoside, Lilacin

>  <Target> (222)
Immunology & Inflammation related

>  <Form> (222)
free base

>  <CAS> (222)
118-34-3

>  <URL> (222)
http://selleckchem.com/products/eleutheroside-b.html

$$$$
S3842 Isoquercitrin.cdx
csChFnd80/12052509052D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 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
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 23 14  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 27 29  1  6  0  0  0
 29 30  1  0  0  0  0
 26 31  1  1  0  0  0
 25 32  1  6  0  0  0
 24 33  1  1  0  0  0
M  END
>  <Mol_ID> (223)
224

>  <Formula> (223)
C21H20O12

>  <MolWeight> (223)
464.3763

>  <Cat> (223)
S3842

>  <Name> (223)
Isoquercitrin

>  <Synonyms> (223)
Hirsutrin, 3-Glucosylquercetin, Quercetin 3-o-glucopyranoside

>  <Target> (223)
Wnt/beta-catenin

>  <Form> (223)
free base

>  <CAS> (223)
482-35-9

>  <URL> (223)
http://selleckchem.com/products/isoquercitrin.html

$$$$
S3962 Dihydroactinidiolide.cdx
csChFnd80/12052509052D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.3820    2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820    3.4269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7194    3.8447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926    2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194    1.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702    1.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926    2.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702    4.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820    4.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388    0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8806    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  3  2  1  0  0  0  0
  8  2  1  0  0  0  0
  2  9  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  4  2  0  0  0  0
 10  6  1  0  0  0  0
 11  6  1  0  0  0  0
 12  6  1  0  0  0  0
  8 13  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
>  <Mol_ID> (224)
225

>  <Formula> (224)
C11H16O2

>  <MolWeight> (224)
180.24354

>  <Cat> (224)
S3962

>  <Name> (224)
Dihydroactinidiolide

>  <Synonyms> (224)
N/A

>  <Target> (224)
Others

>  <Form> (224)
free base

>  <CAS> (224)
17092-92-1

>  <URL> (224)
http://selleckchem.com/products/dihydroactinidiolide.html

$$$$
S3968 Histamine.cdx
csChFnd80/12052509052D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.2157    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (225)
226

>  <Formula> (225)
C5H9N3

>  <MolWeight> (225)
111.14506

>  <Cat> (225)
S3968

>  <Name> (225)
Histamine

>  <Synonyms> (225)
N/A

>  <Target> (225)
Histamine Receptor

>  <Form> (225)
free base

>  <CAS> (225)
51-45-6

>  <URL> (225)
http://selleckchem.com/products/histamine.html

$$$$
S3766 Tanshinone IIA sulfonate (sodium).cdx
csChFnd80/12052509052D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0606    5.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2155    4.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    3.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6155    4.5793    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3918    5.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    5.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    5.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3935    3.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    1.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0155    4.5803    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6145    5.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    3.1793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    7.3758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    5.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8235    7.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    3.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    1.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3471    4.6019    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  2  5  2  0  0  0  0
  4  2  1  0  0  0  0
  2  9  1  0  0  0  0
  9  3  1  0  0  0  0
 10  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  4  2  0  0  0  0
 18  4  2  0  0  0  0
 21  5  1  0  0  0  0
  8  6  1  0  0  0  0
 19  6  2  0  0  0  0
  7  8  1  0  0  0  0
 11  7  1  0  0  0  0
  7 10  2  0  0  0  0
 20  8  2  0  0  0  0
 13 10  1  0  0  0  0
 12 11  2  0  0  0  0
 22 11  1  0  0  0  0
 15 12  1  0  0  0  0
 12 14  1  0  0  0  0
 14 13  2  0  0  0  0
 25 15  1  0  0  0  0
 26 15  1  0  0  0  0
 15 23  1  0  0  0  0
 24 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (226)
227

>  <Formula> (226)
C19H17NaO6S

>  <MolWeight> (226)
396.38945

>  <Cat> (226)
S3766

>  <Name> (226)
Tanshinone IIA sulfonate sodium

>  <Synonyms> (226)
N/A

>  <Target> (226)
Calcium Channel,P2 Receptor,P450 (e.g. CYP17)

>  <Form> (226)
sodium salt

>  <CAS> (226)
69659-80-9

>  <URL> (226)
http://selleckchem.com/products/tanshinone-iia-sulfonate-sodium.html

$$$$
S3771 Stachydrine.cdx
csChFnd80/12052509052D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.5939    1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    2.1586    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2652    1.3430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8410    0.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    3.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401    0.8539    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1841    3.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576    3.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
>  <Mol_ID> (227)
228

>  <Formula> (227)
C7H13NO2

>  <MolWeight> (227)
143.18362

>  <Cat> (227)
S3771

>  <Name> (227)
Stachydrine

>  <Synonyms> (227)
Proline betaine, L-stachydrine, Methyl hygrate betaine

>  <Target> (227)
NF-¦ÊB

>  <Form> (227)
inner salt

>  <CAS> (227)
471-87-4

>  <URL> (227)
http://selleckchem.com/products/stachydrine.html

$$$$
S3773 Tyrosol.cdx
csChFnd80/12052509052D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (228)
229

>  <Formula> (228)
C8H10O2

>  <MolWeight> (228)
138.1638

>  <Cat> (228)
S3773

>  <Name> (228)
Tyrosol

>  <Synonyms> (228)
4-Hydroxyphenylethanol, 4-Hydroxyphenethyl alcohol, 2-(4-Hydroxyphenyl)ethanol

>  <Target> (228)
NF-¦ÊB

>  <Form> (228)
free base

>  <CAS> (228)
501-94-0

>  <URL> (228)
http://selleckchem.com/products/tyrosol.html

$$$$
S3774 Dehydroandrographolide Succinate Potasium Salt.cdx
csChFnd80/12052509052D

 40 41  0  0  0  0  0  0  0  0999 V2000
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   12.1247    8.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (229)
230

>  <Formula> (229)
C28H35KO10

>  <MolWeight> (229)
570.6698

>  <Cat> (229)
S3774

>  <Name> (229)
Dehydroandrographolide Succinate Potasium Salt

>  <Synonyms> (229)
N/A

>  <Target> (229)
Immunology & Inflammation related

>  <Form> (229)
potassium salt

>  <CAS> (229)
76958-99-1

>  <URL> (229)
http://selleckchem.com/products/dehydroandrographolide-succinate-potasium-salt.html

$$$$
S3914 ¦Á-Hederin.cdx
csChFnd80/12052509052D

 56 62  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (230)
231

>  <Formula> (230)
C41H66O12

>  <MolWeight> (230)
750.95554

>  <Cat> (230)
S3914

>  <Name> (230)
¦Á-Hederin

>  <Synonyms> (230)
N/A

>  <Target> (230)
Others

>  <Form> (230)
free base

>  <CAS> (230)
27013-91-8

>  <URL> (230)
http://selleckchem.com/products/alpha-hederin.html

$$$$
S3758 Sinomenine hydrochloride.cdx
csChFnd80/12052509052D

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  2 17  1  0  0  0  0
 13 18  1  0  0  0  0
  8 19  1  6  0  0  0
  7 20  1  6  0  0  0
 21  9  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 16 24  1  0  0  0  0
 21 25  1  6  0  0  0
 25 20  1  6  0  0  0
M  CFW  27 BOND_GSTEREO 4
M  END
>  <Mol_ID> (231)
232

>  <Formula> (231)
C19H24ClNO4

>  <MolWeight> (231)
365.85116

>  <Cat> (231)
S3758

>  <Name> (231)
Sinomenine hydrochloride

>  <Synonyms> (231)
Cucoline hydrochloride, Kukoline hydrochloride, Sabianine A hydrochloride

>  <Target> (231)
Autophagy,Immunology & Inflammation related

>  <Form> (231)
hydrochloride

>  <CAS> (231)
6080-33-7

>  <URL> (231)
http://selleckchem.com/products/sinomenine-hydrochloride.html

$$$$
S3764 Isoferulic Acid.cdx
csChFnd80/12052509052D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8451    3.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    2.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    4.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    4.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2707    3.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106    3.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    4.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7407    3.4808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    5.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (232)
233

>  <Formula> (232)
C10H10O4

>  <MolWeight> (232)
194.184

>  <Cat> (232)
S3764

>  <Name> (232)
Isoferulic Acid

>  <Synonyms> (232)
Hesperetic acid, Hesperetate, Isoferulate

>  <Target> (232)
Adrenergic Receptor

>  <Form> (232)
free base

>  <CAS> (232)
537-73-5

>  <URL> (232)
http://selleckchem.com/products/isoferulic-acid.html

$$$$
S3777 Gentiopicroside.cdx
csChFnd80/12052509052D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  6  0  0  0
 18 21  1  0  0  0  0
 18 22  1  1  0  0  0
 19 23  1  1  0  0  0
 19 21  1  0  0  0  0
 21 24  1  6  0  0  0
 22 25  1  0  0  0  0
 15 26  1  6  0  0  0
M  END
>  <Mol_ID> (233)
234

>  <Formula> (233)
C16H20O9

>  <MolWeight> (233)
356.3246

>  <Cat> (233)
S3777

>  <Name> (233)
Gentiopicroside

>  <Synonyms> (233)
Gentiopicrin

>  <Target> (233)
P450 (e.g. CYP17)

>  <Form> (233)
free base

>  <CAS> (233)
20831-76-9

>  <URL> (233)
http://selleckchem.com/products/gentiopicroside.html

$$$$
S3782 Neomangiferin.cdx
csChFnd80/12052509052D

 41 45  0  0  0  0  0  0  0  0999 V2000
    8.4727    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4727    2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6871    2.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    2.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8946    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8946    2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6871    4.1467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442    2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    4.1467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1089    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0675    2.7668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8297    2.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3096    2.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0537    4.2502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6223    2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5999    2.8082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3233    4.9609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8532    4.9609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    2.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5999    4.2295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8279    2.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2819    6.4306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    4.1260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8141    4.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1042    2.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739    4.7883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    4.7539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5739    6.2166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2143    6.1752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0414    4.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    6.9066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8504    6.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287    8.2865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    8.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
 15  9  1  1  0  0  0
 11 16  1  0  0  0  0
 13 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  6  0  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  1  0  0  0
 23 28  1  1  0  0  0
 23 26  1  0  0  0  0
 29 25  1  1  0  0  0
 26 30  1  6  0  0  0
 27 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  6  0  0  0
 34 37  1  0  0  0  0
 34 38  1  1  0  0  0
 35 39  1  1  0  0  0
 35 37  1  0  0  0  0
 37 40  1  6  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (234)
235

>  <Formula> (234)
C25H28O16

>  <MolWeight> (234)
584.48022

>  <Cat> (234)
S3782

>  <Name> (234)
Neomangiferin

>  <Synonyms> (234)
Mangiferin 7-glucoside

>  <Target> (234)
Others

>  <Form> (234)
free base

>  <CAS> (234)
64809-67-2

>  <URL> (234)
http://selleckchem.com/products/neomangiferin.html

$$$$
S3783 Echinacoside.cdx
csChFnd80/12052509052D

 55 59  0  0  0  0  0  0  0  0999 V2000
    9.7655    7.3069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4955    6.1066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4383    8.5218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3657    7.3085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8638    6.1068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7941    4.8950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8689    8.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7397    9.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6719    8.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5767    7.3146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5623    4.8935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4954    3.6771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4391   10.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9767    7.3129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8070    2.4312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9113    3.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7314   12.1724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5697    9.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6781    8.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4788    1.2519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4070    2.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6101    2.4449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3857   13.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1686    9.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0781    8.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9140    1.2133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.4904   10.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7795    9.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3646   15.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  6  1  6  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  1  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 19 13  1  1  0  0  0
 14 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
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 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  1  0  0  0
 24 31  1  1  0  0  0
 24 29  1  0  0  0  0
 25 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  6  0  0  0
 27 35  1  0  0  0  0
 27 36  2  0  0  0  0
 28 37  1  0  0  0  0
 29 38  1  6  0  0  0
 32 39  1  0  0  0  0
 32 40  1  1  0  0  0
 33 41  1  1  0  0  0
 33 39  1  0  0  0  0
 35 42  2  0  0  0  0
 36 43  1  0  0  0  0
 37 44  2  0  0  0  0
 37 45  1  0  0  0  0
 39 46  1  6  0  0  0
 40 47  1  0  0  0  0
 42 48  1  0  0  0  0
 42 49  1  0  0  0  0
 43 48  2  0  0  0  0
 44 50  1  0  0  0  0
 45 51  2  0  0  0  0
 48 52  1  0  0  0  0
 50 53  2  0  0  0  0
 50 54  1  0  0  0  0
 51 53  1  0  0  0  0
 53 55  1  0  0  0  0
M  END
>  <Mol_ID> (235)
236

>  <Formula> (235)
C35H46O20

>  <MolWeight> (235)
786.72774

>  <Cat> (235)
S3783

>  <Name> (235)
Echinacoside

>  <Synonyms> (235)
N/A

>  <Target> (235)
Tyrosinase

>  <Form> (235)
free base

>  <CAS> (235)
82854-37-3

>  <URL> (235)
http://selleckchem.com/products/echinacoside.html

$$$$
S3784 Obacunone.cdx
csChFnd80/12052509052D

 35 40  0  0  0  0  0  0  0  0999 V2000
    8.1413    4.1628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    3.4726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3566    3.4726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1413    5.5723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1413    2.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    4.1870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5716    4.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3566    6.2674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    6.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1413    6.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    3.4920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.4960    2.0824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4073    4.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2727    8.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5085    8.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4073    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415    4.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9344    4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4960    0.6824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  5  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  6  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  6  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  2 31  1  1  0  0  0
 12 32  1  1  0  0  0
 19 33  1  6  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
>  <Mol_ID> (236)
237

>  <Formula> (236)
C26H30O7

>  <MolWeight> (236)
454.5122

>  <Cat> (236)
S3784

>  <Name> (236)
Obacunone (AI3-37934)

>  <Synonyms> (236)
CCRIS 8657

>  <Target> (236)
Aromatase,Nrf2

>  <Form> (236)
free base

>  <CAS> (236)
751-03-1

>  <URL> (236)
http://selleckchem.com/products/obacunone.html

$$$$
S3786 Glabridin.cdx
csChFnd80/12052509052D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.8248    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    4.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    0.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4896    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4896    4.8474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6995    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144    4.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6995    6.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1241    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144    3.4476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144    7.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1241    6.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3392    7.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (237)
238

>  <Formula> (237)
C20H20O4

>  <MolWeight> (237)
324.3704

>  <Cat> (237)
S3786

>  <Name> (237)
Glabridin

>  <Synonyms> (237)
Q-100692, KB-289522, LS-176045

>  <Target> (237)
GABA Receptor,PPAR

>  <Form> (237)
free base

>  <CAS> (237)
59870-68-7

>  <URL> (237)
http://selleckchem.com/products/glabridin.html

$$$$
S3911 Veratramine.cdx
csChFnd80/12052509052D

 33 37  0  0  0  0  0  0  0  0999 V2000
    4.8426    2.8419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0383    2.1630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6410    2.1210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1191    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0417    3.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0383    0.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    2.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    3.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4770    4.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4416    3.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2018    2.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2820    5.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2828    4.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8389    6.4828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8020    7.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4396    5.2813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5178    7.6423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7975    5.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7186    4.0435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9177    7.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5607    6.3207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9605    6.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426    1.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0383    3.5628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1178    7.9008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 31  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 32  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 12  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  1  1  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  6  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 33  1  1  0  0  0
 24 26  1  0  0  0  0
 24 27  1  1  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
M  END
>  <Mol_ID> (238)
239

>  <Formula> (238)
C27H39NO2

>  <MolWeight> (238)
409.60406

>  <Cat> (238)
S3911

>  <Name> (238)
Veratramine

>  <Synonyms> (238)
NSC 17821, NSC 23880

>  <Target> (238)
Sodium Channel

>  <Form> (238)
free base

>  <CAS> (238)
60-70-8

>  <URL> (238)
http://selleckchem.com/products/veratramine.html

$$$$
S3918 4',7-Dimethoxy-5-Hydroxyflavone.cdx
csChFnd80/12052509052D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13 15  2  0  0  0  0
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 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (239)
240

>  <Formula> (239)
C17H14O5

>  <MolWeight> (239)
298.29006

>  <Cat> (239)
S3918

>  <Name> (239)
4',7-Dimethoxy-5-Hydroxyflavone

>  <Synonyms> (239)
apigenin dimethylether; apigenin 7,4'-dimethyl ether; genkwanin 4'-methyl ether; 4',7-dimethylapigenin

>  <Target> (239)
Carbohydrate Metabolism

>  <Form> (239)
free base

>  <CAS> (239)
5128-44-9

>  <URL> (239)
http://selleckchem.com/products/4-7-dimethoxy-5-hydroxyflavone.html

$$$$
S3929 Liquiritigenin.cdx
csChFnd80/12052509052D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    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
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 15 18  1  0  0  0  0
  1 12  1  1  0  0  0
  8 19  1  0  0  0  0
M  END
>  <Mol_ID> (240)
241

>  <Formula> (240)
C15H12O4

>  <MolWeight> (240)
256.25338

>  <Cat> (240)
S3929

>  <Name> (240)
Liquiritigenin

>  <Synonyms> (240)
4',7-Dihydroxyflavanone

>  <Target> (240)
Estrogen/progestogen Receptor

>  <Form> (240)
free base

>  <CAS> (240)
578-86-9

>  <URL> (240)
http://selleckchem.com/products/liquiritigenin.html

$$$$
S3930 Liquiritin.cdx
csChFnd80/12052509052D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.6280    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    3.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    4.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    4.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481    3.5211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2071    3.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    4.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    5.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4666    3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632    6.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6780    4.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6792    5.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8892    6.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0948    5.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0948    4.2114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3106    6.3145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3072    3.5114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5271    5.6121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3106    7.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5172    4.2100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3072    2.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7314    6.3074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7307    3.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5118    1.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  6  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  6  0  0  0
 23 26  1  0  0  0  0
 23 27  1  1  0  0  0
 24 28  1  1  0  0  0
 24 26  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (241)
242

>  <Formula> (241)
C21H22O9

>  <MolWeight> (241)
418.39398

>  <Cat> (241)
S3930

>  <Name> (241)
Liquiritin

>  <Synonyms> (241)
Liquiritoside, Liquiritigenin-4'-O-glucoside

>  <Target> (241)
AKR1C

>  <Form> (241)
free base

>  <CAS> (241)
551-15-5

>  <URL> (241)
http://selleckchem.com/products/liquiritin.html

$$$$
S3932 Astilbin.cdx
csChFnd80/12052509052D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0942    6.3287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0942    4.9251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3308    7.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    7.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    4.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    8.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    2.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5252    3.5087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7623    7.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308    9.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    7.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5113    2.1225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7307    4.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7623    8.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    2.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7326    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2949    1.4295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9386    3.4993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0145    9.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9411    2.0792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7108    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1424    4.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1355    1.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5295   10.5515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  6  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  1  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 21  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 28 31  1  6  0  0  0
 14 32  1  0  0  0  0
M  END
>  <Mol_ID> (242)
243

>  <Formula> (242)
C21H22O11

>  <MolWeight> (242)
450.39278

>  <Cat> (242)
S3932

>  <Name> (242)
Astilbin

>  <Synonyms> (242)
Isoastilbin, Neoastilbin, Neoisoastilbin, Taxifolin 3-O-rhamnoside, Taxifolin 3-rhamnoside

>  <Target> (242)
Immunology & Inflammation related

>  <Form> (242)
free base

>  <CAS> (242)
29838-67-3

>  <URL> (242)
http://selleckchem.com/products/astilbin.html

$$$$
S3754 4-Hydroxybenzoic acid.cdx
csChFnd80/12052509052D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2303    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    5.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    3.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    3.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468    6.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0219    6.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (243)
244

>  <Formula> (243)
C7H6O3

>  <MolWeight> (243)
138.12074

>  <Cat> (243)
S3754

>  <Name> (243)
4-Hydroxybenzoic acid

>  <Synonyms> (243)
p-hydroxybenzoic acid, PHBA, para-Hydroxybenzoic acid, 4-hydroxybenzoate

>  <Target> (243)
Others

>  <Form> (243)
free base

>  <CAS> (243)
99-96-7

>  <URL> (243)
http://selleckchem.com/products/4-hydroxybenzoic-acid.html

$$$$
S3844 Rosavin.cdx
csChFnd80/12052509052D

 30 32  0  0  0  0  0  0  0  0999 V2000
    7.2707    3.5034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4805    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2707    2.0964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0583    4.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6843    3.5027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4812    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0583    1.3964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461    3.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6843    2.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8968    4.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    4.2036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8968    1.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1095    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    3.5067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6313    5.6354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3218    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    4.2031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4171    2.1067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    6.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5343    3.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0018    3.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7467    4.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7474    5.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9595    3.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9556    6.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1675    4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1684    5.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  1  0  0  0
  6  9  1  0  0  0  0
 12  8  1  1  0  0  0
  9 13  1  6  0  0  0
 10 14  1  0  0  0  0
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 20 22  1  0  0  0  0
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 22 25  1  1  0  0  0
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 29 30  2  0  0  0  0
M  END
>  <Mol_ID> (244)
245

>  <Formula> (244)
C20H28O10

>  <MolWeight> (244)
428.43032

>  <Cat> (244)
S3844

>  <Name> (244)
Rosavin

>  <Synonyms> (244)
N/A

>  <Target> (244)
Others

>  <Form> (244)
free base

>  <CAS> (244)
84954-92-7

>  <URL> (244)
http://selleckchem.com/products/rosavin.html

$$$$
S3846 Eupatilin.cdx
csChFnd80/12052509052D

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    2.4324    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0454    2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2614    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    4.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (245)
246

>  <Formula> (245)
C18H16O7

>  <MolWeight> (245)
344.31544

>  <Cat> (245)
S3846

>  <Name> (245)
Eupatilin

>  <Synonyms> (245)
NSC 122413

>  <Target> (245)
PPAR

>  <Form> (245)
free base

>  <CAS> (245)
22368-21-4

>  <URL> (245)
http://selleckchem.com/products/eupatilin.html

$$$$
S3848 Hydroxytyrosol Acetate.cdx
csChFnd80/12052509052D

 14 14  0  0  0  0  0  0  0  0999 V2000
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  2  4  2  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
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 12  7  1  0  0  0  0
  8  9  1  0  0  0  0
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 11 12  2  0  0  0  0
M  END
>  <Mol_ID> (246)
247

>  <Formula> (246)
C10H12O4

>  <MolWeight> (246)
196.19988

>  <Cat> (246)
S3848

>  <Name> (246)
Hydroxytyrosol Acetate

>  <Synonyms> (246)
HTy-Ac

>  <Target> (246)
Others

>  <Form> (246)
free base

>  <CAS> (246)
69039-02-7

>  <URL> (246)
http://selleckchem.com/products/hydroxytyrosol-acetate.html

$$$$
S4766 Gibberellic acid.cdx
csChFnd80/12052509052D

 27 31  0  0  0  0  0  0  0  0999 V2000
    4.0513    4.4188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4356    4.5089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7071    3.0620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.9478    3.2067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3077    5.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    2.3267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3503    2.6905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  CFW  22 BOND_GSTEREO 5
M  END
>  <Mol_ID> (247)
248

>  <Formula> (247)
C19H22O6

>  <MolWeight> (247)
346.37438

>  <Cat> (247)
S4766

>  <Name> (247)
Gibberellic acid

>  <Synonyms> (247)
Gibberellin, Gibberellin A3, GA3

>  <Target> (247)
Others

>  <Form> (247)
free base

>  <CAS> (247)
77-06-5

>  <URL> (247)
http://selleckchem.com/products/gibberellic-acid.html

$$$$
S3811 Ginsenoside Re.cdx
csChFnd80/12052509052D

 72 78  0  0  0  0  0  0  0  0999 V2000
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
 27 39  1  0  0  0  0
 23 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 47 52  1  0  0  0  0
 53 54  1  0  0  0  0
 52 53  1  1  0  0  0
 51 55  1  6  0  0  0
 50 56  1  1  0  0  0
 49 57  1  6  0  0  0
 48 46  1  1  0  0  0
 40 46  1  0  0  0  0
 44 58  1  0  0  0  0
 34 40  1  0  0  0  0
 39 59  1  1  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 36 62  1  1  0  0  0
 25 63  1  1  0  0  0
 28 22  1  6  0  0  0
 13 22  1  0  0  0  0
 14 11  1  1  0  0  0
  2 11  1  0  0  0  0
 35 64  1  1  0  0  0
 40 65  1  1  0  0  0
 31 66  1  6  0  0  0
 38 67  1  6  0  0  0
 27 68  1  6  0  0  0
 30 69  1  1  0  0  0
 34 70  1  6  0  0  0
 13 71  1  1  0  0  0
  2 72  1  1  0  0  0
M  END
>  <Mol_ID> (248)
249

>  <Formula> (248)
C48H82O18

>  <MolWeight> (248)
947.15388

>  <Cat> (248)
S3811

>  <Name> (248)
Ginsenoside Re

>  <Synonyms> (248)
Panaxoside Re, Sanchinoside Re, Chikusetsusaponin Ivc

>  <Target> (248)
Beta Amyloid,JNK,NF-¦ÊB

>  <Form> (248)
free base

>  <CAS> (248)
52286-59-6

>  <URL> (248)
http://selleckchem.com/products/ginsenoside-re.html

$$$$
S3812 Monocrotaline.cdx
csChFnd80/12052509052D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.8705    1.8541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5374    2.2873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.4543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038    2.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166    1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290    3.5873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374    0.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0246    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8122    3.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040    4.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248    4.6873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956    5.9788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2831    4.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6413    5.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707    7.0705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8081    7.0747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0330    6.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623    8.4787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998    7.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372    7.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7830    8.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8789    3.2707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  6  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  1  0  0  0
 16 21  1  6  0  0  0
 16 18  1  0  0  0  0
 18 22  1  6  0  0  0
 18 23  1  1  0  0  0
M  END
>  <Mol_ID> (249)
250

>  <Formula> (249)
C16H23NO6

>  <MolWeight> (249)
325.35692

>  <Cat> (249)
S3812

>  <Name> (249)
Monocrotaline

>  <Synonyms> (249)
Crotaline

>  <Target> (249)
Others

>  <Form> (249)
free base

>  <CAS> (249)
315-22-0

>  <URL> (249)
http://selleckchem.com/products/monocrotaline.html

$$$$
S3885 Pyrogallol.cdx
csChFnd80/12052509052D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4213    1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    4.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (250)
251

>  <Formula> (250)
C6H6O3

>  <MolWeight> (250)
126.11004

>  <Cat> (250)
S3885

>  <Name> (250)
Pyrogallol

>  <Synonyms> (250)
1,2,3-trihydroxybenzene

>  <Target> (250)
ROS

>  <Form> (250)
free base

>  <CAS> (250)
87-66-1

>  <URL> (250)
http://selleckchem.com/products/pyrogallol.html

$$$$
S3886 Quinic acid.cdx
csChFnd80/12052509052D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6494    3.4914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1374    4.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0264    3.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178    5.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450    5.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2271    3.5126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4175    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146    4.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  1  0  0  0
  9 12  1  6  0  0  0
  9 10  1  0  0  0  0
 10 13  1  6  0  0  0
M  END
>  <Mol_ID> (251)
252

>  <Formula> (251)
C7H12O6

>  <MolWeight> (251)
192.16658

>  <Cat> (251)
S3886

>  <Name> (251)
Quinic acid

>  <Synonyms> (251)
Chinic acid, Kinic acid

>  <Target> (251)
NF-¦ÊB

>  <Form> (251)
free base

>  <CAS> (251)
77-95-2

>  <URL> (251)
http://selleckchem.com/products/quinic-acid.html

$$$$
S3887 L-Rhamnose monohydrate.cdx
csChFnd80/12052509052D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  2  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
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  1  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
    3.6373    2.1000    0.0000 C   0  0  1  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
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1437    3.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  1  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (252)
253

>  <Formula> (252)
C6H14O6

>  <MolWeight> (252)
182.17176

>  <Cat> (252)
S3887

>  <Name> (252)
¦Á-L-Rhamnose monohydrate

>  <Synonyms> (252)
6-deoxy-L-mannose monohydrate, ¦Á-L-Rhamnopyranose monohydrate

>  <Target> (252)
Others

>  <Form> (252)
hydrate

>  <CAS> (252)
6155-35-7

>  <URL> (252)
https://www.selleckchem.com/products/a-l-rhamnose-monohydrate.html

$$$$
S3892 Isopsoralen.cdx
csChFnd80/12052509052D

 14 16  0  0  0  0  0  0  0  0999 V2000
    3.6531    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    1.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    1.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    0.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    4.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    4.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884    1.2613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5616    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
  9 13  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (253)
254

>  <Formula> (253)
C11H6O3

>  <MolWeight> (253)
186.16354

>  <Cat> (253)
S3892

>  <Name> (253)
Isopsoralen

>  <Synonyms> (253)
angelicin

>  <Target> (253)
ADC Cytotoxin,Immunology & Inflammation related

>  <Form> (253)
free base

>  <CAS> (253)
523-50-2

>  <URL> (253)
http://selleckchem.com/products/isopsoralen.html

$$$$
S3873 Methyl 4-hydroxycinnamate.cdx
csChFnd80/12052509052D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6332    2.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6352    0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    2.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8460    2.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    0.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    2.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    2.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    2.8355    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
    8.4851    2.1357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    4.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6976    2.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (254)
255

>  <Formula> (254)
C10H10O3

>  <MolWeight> (254)
178.1846

>  <Cat> (254)
S3873

>  <Name> (254)
Methyl 4-hydroxycinnamate

>  <Synonyms> (254)
OMpCA

>  <Target> (254)
Others

>  <Form> (254)
free base

>  <CAS> (254)
19367-38-5

>  <URL> (254)
http://selleckchem.com/products/methyl-4-hydroxycinnamate.html

$$$$
S3874 Curcumenol.cdx
csChFnd80/12052509052D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.7647    2.9642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7647    4.3230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4640    4.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    2.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0963    2.5261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6968    5.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    4.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183    3.6623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3070    2.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9212    3.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5412    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311    4.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151    6.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389    3.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171    1.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7647    5.5655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  1  0  0  0
  8  3  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (255)
256

>  <Formula> (255)
C15H22O2

>  <MolWeight> (255)
234.33398

>  <Cat> (255)
S3874

>  <Name> (255)
Curcumenol

>  <Synonyms> (255)
N/A

>  <Target> (255)
NF-¦ÊB,P450 (e.g. CYP17)

>  <Form> (255)
free base

>  <CAS> (255)
19431-84-6

>  <URL> (255)
http://selleckchem.com/products/curcumenol.html

$$$$
S3875 Alpinetin.cdx
csChFnd80/12052509052D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6848    2.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014    2.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    2.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    4.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    4.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1205    2.7652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    6.2657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    6.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3329    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    6.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3218    0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5127    2.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5127    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686    0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (256)
257

>  <Formula> (256)
C16H14O4

>  <MolWeight> (256)
270.27996

>  <Cat> (256)
S3875

>  <Name> (256)
Alpinetin

>  <Synonyms> (256)
N/A

>  <Target> (256)
PPAR

>  <Form> (256)
free base

>  <CAS> (256)
36052-37-6

>  <URL> (256)
http://selleckchem.com/products/alpinetin.html

$$$$
S3881 Scopoletin.cdx
csChFnd80/12052509052D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.8567    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554    0.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    2.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    2.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    0.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    2.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2810    0.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    0.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4938    0.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (257)
258

>  <Formula> (257)
C10H8O4

>  <MolWeight> (257)
192.16812

>  <Cat> (257)
S3881

>  <Name> (257)
Scopoletin

>  <Synonyms> (257)
Esculetin 6-methyl ether, Gelseminic acid, 6-Methylesculetin, Chrysatropic acid

>  <Target> (257)
Immunology & Inflammation related

>  <Form> (257)
free base

>  <CAS> (257)
92-61-5

>  <URL> (257)
http://selleckchem.com/products/scopoletin.html

$$$$
S3883 Protopine.cdx
csChFnd80/12052509052D

 26 30  0  0  0  0  0  0  0  0999 V2000
    4.5804    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3690    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211    3.9267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247    1.6614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9740    3.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7969    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9740    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7945    5.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  1  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 13 25  2  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <Mol_ID> (258)
259

>  <Formula> (258)
C20H19NO5

>  <MolWeight> (258)
353.36856

>  <Cat> (258)
S3883

>  <Name> (258)
Protopine

>  <Synonyms> (258)
Corydinine, Fumarine, Biflorine, Macleyine

>  <Target> (258)
ADC Cytotoxin,Calcium Channel

>  <Form> (258)
free base

>  <CAS> (258)
130-86-9

>  <URL> (258)
http://selleckchem.com/products/protopine.html

$$$$
S3803 Angelic acid.cdx
csChFnd80/12052509052D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (259)
260

>  <Formula> (259)
C5H8O2

>  <MolWeight> (259)
100.11582

>  <Cat> (259)
S3803

>  <Name> (259)
Angelic acid

>  <Synonyms> (259)
(Z)-2-Methylbut-2-enoic acid

>  <Target> (259)
Others

>  <Form> (259)
free base

>  <CAS> (259)
565-63-9

>  <URL> (259)
http://selleckchem.com/products/angelic-acid.html

$$$$
S3804 Alpha-Mangostin.cdx
csChFnd80/12052509052D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8632    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    0.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    2.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    4.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    6.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454    7.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    7.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    2.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3493    2.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5662    2.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3412    4.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 21  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
>  <Mol_ID> (260)
261

>  <Formula> (260)
C24H26O6

>  <MolWeight> (260)
410.45964

>  <Cat> (260)
S3804

>  <Name> (260)
Alpha-Mangostin

>  <Synonyms> (260)
N/A

>  <Target> (260)
Dehydrogenase,STING

>  <Form> (260)
free base

>  <CAS> (260)
6147-11-1

>  <URL> (260)
http://selleckchem.com/products/alpha-mangostin.html

$$$$
S3807 Dehydroandrographolide.cdx
csChFnd80/12052509052D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.6568    3.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6568    4.4971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8805    2.3971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4329    2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    5.1874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8805    5.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    5.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    3.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3568    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3455    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    3.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    6.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3133    2.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    7.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1488    8.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2373    7.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964    9.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3962    8.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034    9.4624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810   10.6024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 24  1  6  0  0  0
  2  5  1  0  0  0  0
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  5 13  1  0  0  0  0
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 11 13  1  0  0  0  0
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 18 20  1  0  0  0  0
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 21 22  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <Mol_ID> (261)
262

>  <Formula> (261)
C20H28O4

>  <MolWeight> (261)
332.43392

>  <Cat> (261)
S3807

>  <Name> (261)
Dehydroandrographolide

>  <Synonyms> (261)
N/A

>  <Target> (261)
Chloride Channel

>  <Form> (261)
free base

>  <CAS> (261)
134418-28-3

>  <URL> (261)
http://selleckchem.com/products/dehydroandrographolide.html

$$$$
S3808 Mangiferin.cdx
csChFnd80/12052509052D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4961    4.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4961    5.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    3.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9238    4.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2015    4.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
 13  7  1  1  0  0  0
  7 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 11  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 19 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  1  0  0  0
 22 28  1  1  0  0  0
 22 26  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (262)
263

>  <Formula> (262)
C19H18O11

>  <MolWeight> (262)
422.33962

>  <Cat> (262)
S3808

>  <Name> (262)
Mangiferin

>  <Synonyms> (262)
Alpizarin, Chinomin, Hedysarid

>  <Target> (262)
NF-¦ÊB,Nrf2

>  <Form> (262)
free base

>  <CAS> (262)
4773-96-0

>  <URL> (262)
http://selleckchem.com/products/mangiferin.html

$$$$
S3809 Imperatorin.cdx
csChFnd80/12052509052D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.3622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5777    4.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1528    4.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5747    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7947    6.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0018    4.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0056    5.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2142    3.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
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  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (263)
264

>  <Formula> (263)
C16H14O4

>  <MolWeight> (263)
270.27996

>  <Cat> (263)
S3809

>  <Name> (263)
Imperatorin

>  <Synonyms> (263)
Ammidin, Marmelosin, Pentosalen, 8-Isoamylenoxypsoralen, 8-Isopentenyloxypsoralene

>  <Target> (263)
Calcium Channel

>  <Form> (263)
free base

>  <CAS> (263)
482-44-0

>  <URL> (263)
http://selleckchem.com/products/imperatorin.html

$$$$
S3847 Panaxatriol.cdx
csChFnd80/12052509052D

 38 42  0  0  0  0  0  0  0  0999 V2000
    6.0432    3.4839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1653    4.1465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8036    4.1946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0432    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9791    4.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1492    5.5891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4691    3.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1653    2.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    3.4998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7875    5.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    1.3786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5011    6.0112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9951    6.3317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3345    4.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    2.0893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  5  1  1  0  0  0
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  6 35  1  1  0  0  0
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 10 13  1  0  0  0  0
 11 18  1  1  0  0  0
 11 15  1  0  0  0  0
 12 19  1  0  0  0  0
 12 14  1  0  0  0  0
 13 20  1  1  0  0  0
 15 21  1  0  0  0  0
 15 36  1  6  0  0  0
 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
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 22 25  1  0  0  0  0
 23 28  1  0  0  0  0
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 25 30  1  1  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 31  1  0  0  0  0
 19 37  1  1  0  0  0
 12 38  1  6  0  0  0
M  END
>  <Mol_ID> (264)
265

>  <Formula> (264)
C30H52O4

>  <MolWeight> (264)
476.73148

>  <Cat> (264)
S3847

>  <Name> (264)
Panaxatriol

>  <Synonyms> (264)
N/A

>  <Target> (264)
Others

>  <Form> (264)
free base

>  <CAS> (264)
32791-84-7

>  <URL> (264)
http://selleckchem.com/products/panaxatriol.html

$$$$
S3915 Gracillin.cdx
csChFnd80/12052509052D

 70 78  0  0  0  0  0  0  0  0999 V2000
    1.2124    8.6800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2124   11.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (265)
266

>  <Formula> (265)
C45H72O17

>  <MolWeight> (265)
885.04298

>  <Cat> (265)
S3915

>  <Name> (265)
Gracillin

>  <Synonyms> (265)
N/A

>  <Target> (265)
Others

>  <Form> (265)
free base

>  <CAS> (265)
19083-00-2

>  <URL> (265)
http://selleckchem.com/products/gracillin.html

$$$$
S3916 Macranthoidin B.cdx
csChFnd80/12052509052D

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102103  1  0  0  0  0
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M  END
>  <Mol_ID> (266)
267

>  <Formula> (266)
C65H106O32

>  <MolWeight> (266)
1399.51794

>  <Cat> (266)
S3916

>  <Name> (266)
Macranthoidin B

>  <Synonyms> (266)
Macranthoiside I

>  <Target> (266)
Others

>  <Form> (266)
free base

>  <CAS> (266)
136849-88-2

>  <URL> (266)
http://selleckchem.com/products/macranthoidin-b.html

$$$$
S3901 Astragaloside IV.cdx
csChFnd80/12052509052D

 58 65  0  0  0  0  0  0  0  0999 V2000
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 24 17  1  1  0  0  0
 18 25  1  1  0  0  0
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 30 25  1  1  0  0  0
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 26 33  1  6  0  0  0
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 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 37  1  0  0  0  0
 31 38  1  0  0  0  0
 32 39  1  0  0  0  0
 34 40  1  0  0  0  0
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 35 42  1  1  0  0  0
 35 40  1  0  0  0  0
 36 43  1  0  0  0  0
 36 44  1  6  0  0  0
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 38 46  1  1  0  0  0
 38 39  1  0  0  0  0
 40 47  1  6  0  0  0
 41 48  1  0  0  0  0
 43 49  1  0  0  0  0
 43 50  1  1  0  0  0
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 49 54  1  6  0  0  0
 29 58  1  6  0  0  0
M  END
>  <Mol_ID> (267)
268

>  <Formula> (267)
C41H68O14

>  <MolWeight> (267)
784.97022

>  <Cat> (267)
S3901

>  <Name> (267)
Astragaloside IV

>  <Synonyms> (267)
AST-IV, AS-IV

>  <Target> (267)
Akt,ERK,JNK,mTOR,NF-¦ÊB

>  <Form> (267)
free base

>  <CAS> (267)
84687-43-4

>  <URL> (267)
http://selleckchem.com/products/sastragaloside-iv.html

$$$$
S3778 Patchouli alcohol.cdx
csChFnd80/12052509052D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.8974    2.2469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7063    4.1351    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2171    1.6063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2324    1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2400    3.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368    4.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460    4.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011    0.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437    2.5051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8667    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647    1.3982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3043    3.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8648    1.2439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 16  1  1  0  0  0
  1 17  1  6  0  0  0
  3 18  1  6  0  0  0
M  END
>  <Mol_ID> (268)
269

>  <Formula> (268)
C15H26O

>  <MolWeight> (268)
222.36634

>  <Cat> (268)
S3778

>  <Name> (268)
Patchouli alcohol

>  <Synonyms> (268)
(-)-Patchouli Alcohol, Patchoulol, Patchouli camphor

>  <Target> (268)
Fungal

>  <Form> (268)
free base

>  <CAS> (268)
5986-55-0

>  <URL> (268)
http://selleckchem.com/products/patchouli-alcohol.html

$$$$
S3781 Ginkgolide C.cdx
csChFnd80/12052509052D

 32 37  0  0  0  0  0  0  0  0999 V2000
    6.0576    3.5342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2155    4.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    3.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168    5.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6325    4.9289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6263    3.5288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8359    2.8234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0574    4.9185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2654    5.6136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6277    0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0379    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
 11  1  1  0  0  0  0
  1  7  1  6  0  0  0
  1 15  1  0  0  0  0
  4  2  1  0  0  0  0
  2 23  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  4 20  1  1  0  0  0
  5  4  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  1  0  0  0
  5  6  1  0  0  0  0
  6 22  1  1  0  0  0
  6  7  1  0  0  0  0
  7 25  1  1  0  0  0
  8 18  1  1  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 14 10  1  0  0  0  0
 11 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 26  1  6  0  0  0
 12 13  1  0  0  0  0
 13 24  2  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  1  0  0  0
 16 17  1  0  0  0  0
 16 27  1  6  0  0  0
 17 29  1  6  0  0  0
 18 19  1  0  0  0  0
 18 28  2  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
M  END
>  <Mol_ID> (269)
270

>  <Formula> (269)
C20H24O11

>  <MolWeight> (269)
440.39796

>  <Cat> (269)
S3781

>  <Name> (269)
Ginkgolide C

>  <Synonyms> (269)
BN-52022

>  <Target> (269)
MMP

>  <Form> (269)
free base

>  <CAS> (269)
15291-76-6

>  <URL> (269)
http://selleckchem.com/products/ginkgolide-c.html

$$$$
S3789 Tiglic acid.cdx
csChFnd80/12052509052D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (270)
271

>  <Formula> (270)
C5H8O2

>  <MolWeight> (270)
100.11582

>  <Cat> (270)
S3789

>  <Name> (270)
Tiglic acid

>  <Synonyms> (270)
Cevadic acid, Sabadillic acid, Tiglinic acid

>  <Target> (270)
Others

>  <Form> (270)
free base

>  <CAS> (270)
80-59-1

>  <URL> (270)
http://selleckchem.com/products/tiglic-acid.html

$$$$
S3790 Methyl gallate.cdx
csChFnd80/12052509052D

 13 13  0  0  0  0  0  0  0  0999 V2000
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 10  2  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (271)
272

>  <Formula> (271)
C8H8O5

>  <MolWeight> (271)
184.14612

>  <Cat> (271)
S3790

>  <Name> (271)
Methyl gallate

>  <Synonyms> (271)
Methylgallate, Gallic acid methyl ester, Gallicin

>  <Target> (271)
Immunology & Inflammation related

>  <Form> (271)
free base

>  <CAS> (271)
99-24-1

>  <URL> (271)
http://selleckchem.com/products/methyl-gallate.html

$$$$
S3791 Succinic acid.cdx
csChFnd80/12052509052D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <Mol_ID> (272)
273

>  <Formula> (272)
C4H6O4

>  <MolWeight> (272)
118.08804

>  <Cat> (272)
S3791

>  <Name> (272)
Succinic acid

>  <Synonyms> (272)
1,4-Butandioic Acid, 1,2-Ethanedicarboxylic acid, Amber acid, Asuccin, Butanedioic acid

>  <Target> (272)
Others

>  <Form> (272)
free base

>  <CAS> (272)
110-15-6

>  <URL> (272)
http://selleckchem.com/products/succinic-acid.html

$$$$
S3795 Phloretic acid.cdx
csChFnd80/12052509052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6482    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    0.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8607    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2688    2.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094    2.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2688    4.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (273)
274

>  <Formula> (273)
C9H10O3

>  <MolWeight> (273)
166.1739

>  <Cat> (273)
S3795

>  <Name> (273)
Phloretic acid

>  <Synonyms> (273)
Desaminotyrosine, Hydro-p-coumaric acid, Phloretate, 3-(4-Hydroxyphenyl)propanoic acid

>  <Target> (273)
Others

>  <Form> (273)
free base

>  <CAS> (273)
501-97-3

>  <URL> (273)
http://selleckchem.com/products/phloretic-acid.html

$$$$
S3796 Rebaudioside A.cdx
csChFnd80/12052509052D

 70 77  0  0  0  0  0  0  0  0999 V2000
    9.8975    4.2874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7487    4.9233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0873    4.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8670    3.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8975    2.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5899    4.2874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7487    6.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0873    6.2567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5745    5.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7487    2.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5899    2.9129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4412    4.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5899    5.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8975    6.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7483    7.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8774    5.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4412    2.2153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2514    4.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1435    7.7766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2514    2.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8873    1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9540    1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7895    9.0414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0130    6.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5230    0.9434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6771    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2270    9.1184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9568   10.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3884    6.6538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6717    2.0925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8733   10.3603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9672    7.9318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1674    5.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770    3.4361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.9795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0544   11.1120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3641    8.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5643    5.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258    4.5847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3947    3.0975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6717    0.6665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0853   12.5697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3636   10.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9691    4.4311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9796    5.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8675   13.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3173   13.2628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6096   11.1294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1794    5.5899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1589    7.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5511   12.5858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3064   14.6628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8274   10.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7578   13.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0397   11.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7487    3.7642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5899    1.6103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3353   11.4700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1121   12.6370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4898   13.8932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0908   13.9824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3140   12.8154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9363   11.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9168   12.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2954   14.1590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4693   15.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5093   12.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2656   15.0587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3441   10.4787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 57  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  6  0  0  0
  7 14  1  0  0  0  0
  8 15  1  6  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 11 58  1  1  0  0  0
 12 18  1  0  0  0  0
 19 15  1  1  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 17 22  1  1  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  2  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  6  0  0  0
 24 29  1  0  0  0  0
 30 25  1  1  0  0  0
 27 31  1  1  0  0  0
 27 32  1  0  0  0  0
 29 33  1  1  0  0  0
 29 32  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 36 31  1  1  0  0  0
 32 37  1  6  0  0  0
 33 38  1  0  0  0  0
 34 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  6  0  0  0
 36 42  1  0  0  0  0
 36 43  1  0  0  0  0
 39 44  1  0  0  0  0
 39 45  1  1  0  0  0
 40 46  1  1  0  0  0
 40 44  1  0  0  0  0
 42 47  1  6  0  0  0
 42 48  1  0  0  0  0
 43 49  1  0  0  0  0
 44 50  1  6  0  0  0
 45 51  1  0  0  0  0
 48 52  1  0  0  0  0
 48 53  1  1  0  0  0
 49 54  1  1  0  0  0
 49 52  1  0  0  0  0
 52 55  1  6  0  0  0
 54 56  1  0  0  0  0
 28 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 59  1  0  0  0  0
 63 65  1  6  0  0  0
 65 66  1  0  0  0  0
 62 67  1  1  0  0  0
 60 68  1  1  0  0  0
 61 69  1  6  0  0  0
 59 70  1  1  0  0  0
M  END
>  <Mol_ID> (274)
275

>  <Formula> (274)
C44H70O23

>  <MolWeight> (274)
967.0128

>  <Cat> (274)
S3796

>  <Name> (274)
Rebaudioside A

>  <Synonyms> (274)
Reb A, Glycoside A3, Stevioside A3

>  <Target> (274)
Carbohydrate Metabolism

>  <Form> (274)
free base

>  <CAS> (274)
58543-16-1

>  <URL> (274)
http://selleckchem.com/products/rebaudioside-a.html

$$$$
S3797 Helicide.cdx
csChFnd80/12052509052D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  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
    2.4249    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  6  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  6  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (275)
276

>  <Formula> (275)
C13H16O7

>  <MolWeight> (275)
284.26194

>  <Cat> (275)
S3797

>  <Name> (275)
Helicide

>  <Synonyms> (275)
4-formylphenyl-O-¦Â-d-allopyranoside

>  <Target> (275)
Others

>  <Form> (275)
free base

>  <CAS> (275)
80154-34-3

>  <URL> (275)
http://selleckchem.com/products/helicide.html

$$$$
S3799 Gentisic acid.cdx
csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 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
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (276)
277

>  <Formula> (276)
C7H6O4

>  <MolWeight> (276)
154.12014

>  <Cat> (276)
S3799

>  <Name> (276)
Gentisic acid

>  <Synonyms> (276)
DHB, 2,5-dihydroxybenzoic acid, 5-Hydroxysalicylic acid, Gentianic acid, Carboxyhydroquinone, Hydroquinonecarboxylic acid

>  <Target> (276)
Immunology & Inflammation related

>  <Form> (276)
free base

>  <CAS> (276)
490-79-9

>  <URL> (276)
http://selleckchem.com/products/gentisic-acid.html

$$$$

csChFnd80/12052509052D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.5544    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5544    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2229    3.9326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2229    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0738    1.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4387    1.5386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0461    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4387    4.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0738    4.3729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7903    5.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4080    0.7077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4080    4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2348    1.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5348    0.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362    5.7252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  5  1  0  0  0  0
  7 15  1  6  0  0  0
  8 16  1  6  0  0  0
  2 17  1  6  0  0  0
 11 18  1  6  0  0  0
 12 18  1  6  0  0  0
  1 19  1  1  0  0  0
  6 20  1  1  0  0  0
  3 21  2  0  0  0  0
  4 22  1  0  0  0  0
  5 23  2  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 14 26  1  6  0  0  0
M  END
>  <Mol_ID> (277)
278

>  <Formula> (277)
C20H30O5

>  <MolWeight> (277)
350.4492

>  <Cat> (277)
S3920

>  <Name> (277)
7¦Â-Hydroxylathyrol

>  <Synonyms> (277)
7beta-Hydroxylathyrol, 7-Hydroxylathyrol

>  <Target> (277)
Others

>  <Form> (277)
free base

>  <CAS> (277)
34208-98-5

>  <URL> (277)
http://selleckchem.com/products/7-beta-hydroxylathyrol.html

$$$$
S3931 Ginsenoside Rd.cdx
csChFnd80/12052509052D

 69 75  0  0  0  0  0  0  0  0999 V2000
   13.4161    8.4662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5923    7.7521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1667    7.7521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4161    9.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8733    8.4662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5923    6.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923    8.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    6.2925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9275    8.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    9.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923   10.6190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8733    9.8628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2069    8.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8733    7.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4161    5.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9275    5.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5923   11.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0472    9.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093    6.2925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5156    4.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918    4.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6164   11.6691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2819    6.3058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6796   13.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9818   11.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3984   12.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    5.6032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2819    7.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8896   13.7749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9793   10.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6349    5.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.3095   13.7749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0995   15.8706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   21.3095   15.1720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5194   13.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0995   17.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11 18  1  1  0  0  0
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 12 19  1  0  0  0  0
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 13 20  1  0  0  0  0
 16 22  1  0  0  0  0
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 17 22  1  0  0  0  0
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 19 20  1  1  0  0  0
 26 21  1  1  0  0  0
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 30 34  1  6  0  0  0
 30 35  1  0  0  0  0
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 40 34  1  1  0  0  0
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 36 43  1  1  0  0  0
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 38 46  1  6  0  0  0
 39 47  2  0  0  0  0
 40 48  1  0  0  0  0
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 49 58  1  0  0  0  0
 49 59  1  6  0  0  0
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 63 66  1  0  0  0  0
 22 21  1  1  0  0  0
M  END
>  <Mol_ID> (278)
279

>  <Formula> (278)
C48H82O18

>  <MolWeight> (278)
947.15388

>  <Cat> (278)
S3931

>  <Name> (278)
Ginsenoside Rd

>  <Synonyms> (278)
Panaxoside Rd, Sanchinoside Rd

>  <Target> (278)
Calcium Channel,COX,NF-¦ÊB,NOS,P450 (e.g. CYP17)

>  <Form> (278)
free base

>  <CAS> (278)
52705-93-8

>  <URL> (278)
http://selleckchem.com/products/ginsenoside-rd.html

$$$$
S3765 Picroside II.cdx
csChFnd80/12052509052D

 38 42  0  0  0  0  0  0  0  0999 V2000
    7.4409    5.8897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2212    7.0600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0611    6.2926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8450    5.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1992    4.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537    8.1650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0601    7.6958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8484    5.5912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0012    4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1114    6.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7874    8.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    5.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1165    5.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1142   10.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2286    4.9051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1821    9.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  4  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  6  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  6  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 16 12  1  1  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  6  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  1  0  0  0
 24 30  1  1  0  0  0
 24 28  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 31  2  0  0  0  0
 28 33  1  6  0  0  0
 29 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
  3 37  1  6  0  0  0
  7 38  1  6  0  0  0
M  END
>  <Mol_ID> (279)
280

>  <Formula> (279)
C23H28O13

>  <MolWeight> (279)
512.46062

>  <Cat> (279)
S3765

>  <Name> (279)
Picroside II

>  <Synonyms> (279)
6-Vanilloylcatalpol, Vanilloyl catalpol

>  <Target> (279)
Immunology & Inflammation related

>  <Form> (279)
free base

>  <CAS> (279)
39012-20-9

>  <URL> (279)
http://selleckchem.com/products/picroside-ii.html

$$$$
S4754 Betulin.cdx
csChFnd80/12052509052D

 36 40  0  0  0  0  0  0  0  0999 V2000
    8.4282    6.1017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2409    5.3920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6594    5.4113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7228    7.4919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2602    3.9825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0340    6.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    4.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6971    6.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8033    4.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745    7.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8250    8.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    3.2728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4719    3.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3422    2.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    5.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8847    5.4307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3028    9.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877    8.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    3.9825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0533    1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1161    4.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253    3.2728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8513    1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    1.8584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4184    3.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818    4.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    3.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    1.8584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    0.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4719    4.8369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1781    6.8691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754    2.6694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879    0.3572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 33  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 34  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  1  0  0  0
 15 19  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  6  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 24 36  1  6  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  6  0  0  0
 27 31  1  1  0  0  0
 28 29  1  0  0  0  0
 29 32  1  1  0  0  0
M  END
>  <Mol_ID> (280)
281

>  <Formula> (280)
C30H50O2

>  <MolWeight> (280)
442.7168

>  <Cat> (280)
S4754

>  <Name> (280)
Betulin

>  <Synonyms> (280)
betulinol, betuline, betulinic alcohol

>  <Target> (280)
Fatty Acid Synthase

>  <Form> (280)
free base

>  <CAS> (280)
473-98-3

>  <URL> (280)
http://selleckchem.com/products/betulin.html

$$$$
S3925 (-)-Epicatechin gallate.cdx
csChFnd80/12052509052D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0625    2.8070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0625    4.1979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2716    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    2.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    4.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    4.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    2.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    4.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    6.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7214    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    6.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    6.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7214    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    2.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    6.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6916    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    8.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9166    0.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    6.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928    9.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    8.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1161    6.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928   10.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1168    9.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 18  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 21  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (281)
282

>  <Formula> (281)
C22H18O10

>  <MolWeight> (281)
442.37232

>  <Cat> (281)
S3925

>  <Name> (281)
(-)-Epicatechin gallate

>  <Synonyms> (281)
(?)-ECG, (?)-Epicatechin 3-gallate, (?)-Epicatechin-3-O-gallate

>  <Target> (281)
COX

>  <Form> (281)
free base

>  <CAS> (281)
1257-08-5

>  <URL> (281)
http://selleckchem.com/products/epicatechin-gallate.html

$$$$
S3927 Swertiamarin.cdx
csChFnd80/12052509052D

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.4764    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    3.4981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6327    3.4981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2656    4.2009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6327    2.0929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4219    1.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0546    3.4981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4219    4.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    4.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    2.0929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6873    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.4981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0546    2.0929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    5.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8983    2.0929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6873    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6873    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    1.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    6.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8983    3.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    4.8981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  9  1  2  0  0  0  0
 12  1  1  0  0  0  0
  4  2  1  0  0  0  0
 18  2  1  0  0  0  0
  3 10  1  1  0  0  0
  5  3  1  0  0  0  0
  8  3  1  0  0  0  0
  4 15  1  6  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5 19  1  6  0  0  0
  6 20  1  1  0  0  0
 11  6  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  1  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  6  0  0  0
 16 12  1  0  0  0  0
 17 12  2  0  0  0  0
 13 24  1  1  0  0  0
 21 15  2  0  0  0  0
 23 16  1  0  0  0  0
 23 18  1  0  0  0  0
 25 24  1  0  0  0  0
  2 26  1  1  0  0  0
M  END
>  <Mol_ID> (282)
283

>  <Formula> (282)
C16H22O10

>  <MolWeight> (282)
374.33988

>  <Cat> (282)
S3927

>  <Name> (282)
Swertiamarin

>  <Synonyms> (282)
Swertiamaroside

>  <Target> (282)
Others

>  <Form> (282)
free base

>  <CAS> (282)
17388-39-5

>  <URL> (282)
http://selleckchem.com/products/swertiamarin.html

$$$$
S3872 Guaiacol.cdx
csChFnd80/12052509052D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4266    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    2.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (283)
284

>  <Formula> (283)
C7H8O2

>  <MolWeight> (283)
124.13722

>  <Cat> (283)
S3872

>  <Name> (283)
Guaiacol

>  <Synonyms> (283)
o-methoxyphenol, 2-hydroxyanisole, O-methylcatechol

>  <Target> (283)
COX,NF-¦ÊB

>  <Form> (283)
free base

>  <CAS> (283)
90-05-1

>  <URL> (283)
http://selleckchem.com/products/guaiacol.html

$$$$
S3908 4'-Demethylpodophyllotoxin.cdx
csChFnd80/12052509052D

 31 35  0  0  0  0  0  0  0  0999 V2000
    5.8013    5.6099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5874    6.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0338    6.3236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7754    4.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5874    7.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3519    5.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0338    7.7066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3627    5.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622    3.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8013    8.4107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3519    8.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362    6.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3627    8.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1453    7.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8139    4.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622    2.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8013    9.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7876    5.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7470    1.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3209    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7876    8.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7470    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414    2.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4165    2.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1923    4.9348    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
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 30  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  6  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  6  0  0  0
 12 20  2  0  0  0  0
 13 21  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 22  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (284)
285

>  <Formula> (284)
C21H20O8

>  <MolWeight> (284)
400.3787

>  <Cat> (284)
S3908

>  <Name> (284)
4'-Demethylpodophyllotoxin

>  <Synonyms> (284)
N/A

>  <Target> (284)
Others

>  <Form> (284)
free base

>  <CAS> (284)
40505-27-9

>  <URL> (284)
http://selleckchem.com/products/4-demethylpodophyllotoxin.html

$$$$
S3909 Catalpol.cdx
csChFnd80/12052509052D

 28 31  0  0  0  0  0  0  0  0999 V2000
    5.7355    5.3729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7898    4.4419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3288    6.7111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2655    6.4392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4036    5.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9533    5.1155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8065    3.0364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6696    6.4892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6621    6.1469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1986    4.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273    2.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1494    2.3776    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6369    3.6710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2495    3.8667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.0500    0.3723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2685    8.1098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 26  1  1  0  0  0
  3  8  1  0  0  0  0
  3  4  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  1  0  0  0
  7 11  1  1  0  0  0
  7 12  1  0  0  0  0
  8 13  1  1  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  6  0  0  0
 18 21  1  0  0  0  0
 18 22  1  1  0  0  0
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 19 21  1  0  0  0  0
 21 24  1  6  0  0  0
 22 25  1  0  0  0  0
  3 28  1  6  0  0  0
M  END
>  <Mol_ID> (285)
286

>  <Formula> (285)
C15H22O10

>  <MolWeight> (285)
362.32918

>  <Cat> (285)
S3909

>  <Name> (285)
Catalpol

>  <Synonyms> (285)
Catalpinoside, Digitalis purpurea L

>  <Target> (285)
Others

>  <Form> (285)
free base

>  <CAS> (285)
2415-24-9

>  <URL> (285)
http://selleckchem.com/products/catalpol.html

$$$$
S3910 4',7-Dimethoxyisoflavone.cdx
csChFnd80/12052509052D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (286)
287

>  <Formula> (286)
C17H14O4

>  <MolWeight> (286)
282.29066

>  <Cat> (286)
S3910

>  <Name> (286)
4',7-Dimethoxyisoflavone

>  <Synonyms> (286)
N/A

>  <Target> (286)
Fungal

>  <Form> (286)
free base

>  <CAS> (286)
1157-39-7

>  <URL> (286)
http://selleckchem.com/products/4-7-dimethoxyisoflavone.html

$$$$
S3922 (-)-epigallocatechin.cdx
csChFnd80/12052509052D

 22 24  0  0  0  0  0  0  0  0999 V2000
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    7.2745    3.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531    5.5896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2805    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4840    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343    4.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8377    6.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    6.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6283    5.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7054    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5020    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  1  0  0  0
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  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (287)
288

>  <Formula> (287)
C15H14O7

>  <MolWeight> (287)
306.26746

>  <Cat> (287)
S3922

>  <Name> (287)
(-)-epigallocatechin

>  <Synonyms> (287)
N/A

>  <Target> (287)
Beta Amyloid

>  <Form> (287)
free base

>  <CAS> (287)
970-74-1

>  <URL> (287)
http://selleckchem.com/products/neg-rotation-epigallocatechin.html

$$$$
S3923 Ginsenoside Rg1.cdx
csChFnd80/12052509052D

 59 64  0  0  0  0  0  0  0  0999 V2000
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    3.6045    9.6825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8009   11.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386   10.3438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0421    8.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0421   11.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045    8.2409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4154   10.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045   11.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9974   12.4693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2386   11.7632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5837    9.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1550   12.0234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2929   15.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3822   10.8568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5297   11.9565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9989    9.6156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1690   10.7005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3027   13.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3960    9.5264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2483    8.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5662   10.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9905    8.2409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8429    7.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8233    8.8428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045    6.8437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386   13.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9183    5.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7421    3.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7399    2.1245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1787    2.0853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3437    4.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7191   18.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 15  1  0  0  0  0
  8 42  1  6  0  0  0
  9 17  1  0  0  0  0
 11 18  1  1  0  0  0
 11 12  1  0  0  0  0
 12 19  1  0  0  0  0
 12 43  1  1  0  0  0
 13 20  1  0  0  0  0
 15 44  1  6  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 21  1  0  0  0  0
 19 24  1  0  0  0  0
 19 20  1  1  0  0  0
 21 25  1  1  0  0  0
 24 26  1  1  0  0  0
 24 27  1  0  0  0  0
 24 59  1  0  0  0  0
 28 26  1  1  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  6  0  0  0
 32 56  2  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  1  0  0  0
 34 38  1  1  0  0  0
 34 36  1  0  0  0  0
 36 39  1  6  0  0  0
 37 40  1  0  0  0  0
 45 44  1  1  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  6  0  0  0
 48 51  1  0  0  0  0
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 49 53  1  1  0  0  0
 49 51  1  0  0  0  0
 51 54  1  6  0  0  0
 52 55  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
M  END
>  <Mol_ID> (288)
289

>  <Formula> (288)
C42H72O14

>  <MolWeight> (288)
801.01268

>  <Cat> (288)
S3923

>  <Name> (288)
Ginsenoside Rg1

>  <Synonyms> (288)
Ginsenoside A2, Panaxoside A, Panaxoside Rg1, Sanchinoside C1, Sanchinoside Rg1

>  <Target> (288)
Beta Amyloid,NF-¦ÊB

>  <Form> (288)
free base

>  <CAS> (288)
22427-39-0

>  <URL> (288)
http://selleckchem.com/products/ginsenoside-rg1.html

$$$$
S3924 Ginsenoside Rb1.cdx
csChFnd80/12052509052D

 81 88  0  0  0  0  0  0  0  0999 V2000
   13.1660    8.6148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3997    7.8581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9531    7.9204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1660   10.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6332    8.6148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3997    6.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3997    9.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9531    6.5103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7197    8.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9841    9.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3997   10.6984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6332   10.0040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0696    8.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6023    6.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1660    5.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7197    5.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4857    7.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3997   12.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8359   10.6984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0696   10.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4857    6.5103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4450    4.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8177    4.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8359   12.1085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2523    5.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5091   12.7407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0696   12.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2922   13.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0498    6.5415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3638   14.1610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2823   12.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8056    5.8158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0184    7.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5859   14.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1890   14.8754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4540   12.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8056    4.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4889    6.5103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7227    8.6148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6099   16.2647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1765   16.3122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9828   14.1381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6253   12.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6963    3.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4889    7.9204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2762    5.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6914   10.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4351   16.9790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7970   16.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0411   17.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8278   12.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6078    1.3892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8679    1.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2307   16.8945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3430    2.0215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1717    4.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4761   16.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2399   18.2652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1717    1.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6380   16.8821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4418   18.9717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0372   18.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6209   18.2882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.8085   16.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4658   20.3715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7919   18.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0190   16.7584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1660    7.2568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  1 78  1  6  0  0  0
  2  5  1  0  0  0  0
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  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 15  1  0  0  0  0
  8 79  1  6  0  0  0
  9 17  1  0  0  0  0
 11 18  1  1  0  0  0
 11 12  1  0  0  0  0
 12 19  1  0  0  0  0
 12 80  1  1  0  0  0
 13 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 21  1  0  0  0  0
 19 24  1  0  0  0  0
 19 20  1  0  0  0  0
 19 81  1  6  0  0  0
 21 25  1  1  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  6  0  0  0
 29 25  1  1  0  0  0
 30 26  1  1  0  0  0
 27 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  6  0  0  0
 32 38  1  0  0  0  0
 33 39  1  0  0  0  0
 34 40  1  0  0  0  0
 35 41  1  0  0  0  0
 35 42  1  6  0  0  0
 36 43  2  0  0  0  0
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 38 45  1  0  0  0  0
 38 46  1  1  0  0  0
 39 47  1  1  0  0  0
 39 45  1  0  0  0  0
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 41 48  1  0  0  0  0
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 43 52  1  0  0  0  0
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 44 54  1  0  0  0  0
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 47 56  1  0  0  0  0
 48 57  1  6  0  0  0
 49 58  1  0  0  0  0
 53 59  1  0  0  0  0
 54 60  1  0  0  0  0
 54 61  1  6  0  0  0
 62 58  1  1  0  0  0
 59 63  1  0  0  0  0
 59 64  1  1  0  0  0
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 62 66  1  0  0  0  0
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 63 68  1  6  0  0  0
 64 69  1  0  0  0  0
 66 70  1  0  0  0  0
 67 71  1  0  0  0  0
 67 72  1  6  0  0  0
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 71 75  1  1  0  0  0
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 73 76  1  6  0  0  0
 74 77  1  0  0  0  0
M  END
>  <Mol_ID> (289)
290

>  <Formula> (289)
C54H92O23

>  <MolWeight> (289)
1109.29448

>  <Cat> (289)
S3924

>  <Name> (289)
Ginsenoside Rb1

>  <Synonyms> (289)
Gypenoside ¢ó

>  <Target> (289)
ATPase,IFN,IRAK,NF-¦ÊB,NOS,TLR,TNF-alpha

>  <Form> (289)
free base

>  <CAS> (289)
41753-43-9

>  <URL> (289)
http://selleckchem.com/products/ginsenoside-rb1.html

$$$$
S3862 Gallic acid trimethyl ether.cdx
csChFnd80/12052509052D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   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    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 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
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (290)
291

>  <Formula> (290)
C10H12O5

>  <MolWeight> (290)
212.19928

>  <Cat> (290)
S3862

>  <Name> (290)
Gallic acid trimethyl ether

>  <Synonyms> (290)
Eudesmic acid, Tri-O-methylgallic acid, Benzoic acid, 3,4,5-Trimethoxybenzoic acid

>  <Target> (290)
Others

>  <Form> (290)
free base

>  <CAS> (290)
118-41-2

>  <URL> (290)
http://selleckchem.com/products/gallic-acid-trimethyl-ether.html

$$$$
S3863 Methyl EudesMate.cdx
csChFnd80/12052509052D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2254    2.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4449    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130    2.0912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4449    0.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    4.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130    0.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    4.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    4.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    4.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    6.3189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    4.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (291)
292

>  <Formula> (291)
C11H14O5

>  <MolWeight> (291)
226.22586

>  <Cat> (291)
S3863

>  <Name> (291)
Methyl EudesMate

>  <Synonyms> (291)
3,4,5-Trimethoxybenzoic acid methyl ester; Trimethylgallic acid methyl ester; Methyl tri-O-methylgallate; Methyl gallate trimethyl ether

>  <Target> (291)
Others

>  <Form> (291)
free base

>  <CAS> (291)
1916-07-0

>  <URL> (291)
http://selleckchem.com/products/methyl-eudesMate.html

$$$$
S3864 Dulcitol.cdx
csChFnd80/12052509052D

 12 11  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (292)
293

>  <Formula> (292)
C6H14O6

>  <MolWeight> (292)
182.17176

>  <Cat> (292)
S3864

>  <Name> (292)
Dulcitol

>  <Synonyms> (292)
Galactitol, D-Galactitol, Dulcose

>  <Target> (292)
Others

>  <Form> (292)
free base

>  <CAS> (292)
608-66-2

>  <URL> (292)
http://selleckchem.com/products/dulcitol.html

$$$$
S3868 Harmine.cdx
csChFnd80/12052509052D

 16 18  0  0  0  0  0  0  0  0999 V2000
    6.3186    2.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0313    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    3.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238    2.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983    0.1451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4312    1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4198    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1355    2.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    0.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (293)
294

>  <Formula> (293)
C13H12N2O

>  <MolWeight> (293)
212.24718

>  <Cat> (293)
S3868

>  <Name> (293)
Harmine

>  <Synonyms> (293)
Telepathine

>  <Target> (293)
MAO,PPAR

>  <Form> (293)
free base

>  <CAS> (293)
442-51-3

>  <URL> (293)
http://selleckchem.com/products/harmine.html

$$$$
S3869 Methyl protocatechuate.cdx
csChFnd80/12052509052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6226    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    2.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    2.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450    2.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203    2.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636    2.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (294)
295

>  <Formula> (294)
C8H8O4

>  <MolWeight> (294)
168.14672

>  <Cat> (294)
S3869

>  <Name> (294)
Methyl protocatechuate

>  <Synonyms> (294)
Methyl 3,4-dihydroxybenzoate; 3,4-Dihydroxybenzoic acid methyl ester; Protocatechuic Acid Methyl Ester

>  <Target> (294)
Others

>  <Form> (294)
free base

>  <CAS> (294)
2150-43-8

>  <URL> (294)
http://selleckchem.com/products/methyl-protocatechuate.html

$$$$
S3849 D-Galactose.cdx
csChFnd80/12052509052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.1000    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  6  0  0  0
M  END
>  <Mol_ID> (295)
296

>  <Formula> (295)
C6H12O6

>  <MolWeight> (295)
180.15588

>  <Cat> (295)
S3849

>  <Name> (295)
D-Galactose

>  <Synonyms> (295)
D-Galactopyranose, D-(+)-Galactose

>  <Target> (295)
Others

>  <Form> (295)
free base

>  <CAS> (295)
59-23-4

>  <URL> (295)
http://selleckchem.com/products/d-galactose.html

$$$$
S3851 Camphor.cdx
csChFnd80/12052509052D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6529    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621    0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    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
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (296)
297

>  <Formula> (296)
C10H16O

>  <MolWeight> (296)
152.23344

>  <Cat> (296)
S3851

>  <Name> (296)
Camphor

>  <Synonyms> (296)
2-Bornanone, Bornan-2-one, 2-Camphanone, Formosa

>  <Target> (296)
TRP Channel

>  <Form> (296)
free base

>  <CAS> (296)
76-22-2

>  <URL> (296)
http://selleckchem.com/products/camphor.html

$$$$
S3854 Tetrahydropalmatine hydrochloride.cdx
csChFnd80/12052509052D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.3062    4.2163    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5187    4.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3062    2.8314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873    4.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7374    4.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5187    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5187    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8688    4.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9561    4.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7374    2.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7374    6.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8688    2.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    4.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9561    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7374    8.3711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6746    2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    4.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1750    6.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9315    9.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    2.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929    0.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3876    6.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    2.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4455    0.5972    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (297)
298

>  <Formula> (297)
C21H26ClNO4

>  <MolWeight> (297)
391.88844

>  <Cat> (297)
S3854

>  <Name> (297)
Tetrahydropalmatine hydrochloride

>  <Synonyms> (297)
Gindarine hydrochloride, 1-Tetrahydropalmitine HCl

>  <Target> (297)
ADC Cytotoxin,Dopamine Receptor

>  <Form> (297)
hydrochloride

>  <CAS> (297)
6024-85-7

>  <URL> (297)
http://selleckchem.com/products/tetrahydropalmatine-hydrochloride.html

$$$$
S3855 Ethyl ferulate.cdx
csChFnd80/12052509052D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.6314    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180    4.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    0.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498    4.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4348    4.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498    6.3281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6792    4.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8571    4.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (298)
299

>  <Formula> (298)
C12H14O4

>  <MolWeight> (298)
222.23716

>  <Cat> (298)
S3855

>  <Name> (298)
Ethyl ferulate

>  <Synonyms> (298)
Ferulic acid ethyl ester, Ethyl 4'-hydroxy-3'-methoxycinnamate, Ethyl 3-(4-hydroxy-3-methoxyphenyl)acrylate

>  <Target> (298)
Others

>  <Form> (298)
free base

>  <CAS> (298)
4046-02-0

>  <URL> (298)
http://selleckchem.com/products/ethyl-ferulate.html

$$$$
S3856 Allantoin.cdx
csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6434    0.7015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9245    0.1443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.0015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8573    1.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597    2.3948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468    3.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2505    1.0592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    2.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (299)
300

>  <Formula> (299)
C4H6N4O3

>  <MolWeight> (299)
158.11544

>  <Cat> (299)
S3856

>  <Name> (299)
Allantoin

>  <Synonyms> (299)
Glyoxyldiureide, 5-Ureidohydantoin

>  <Target> (299)
Others

>  <Form> (299)
free base

>  <CAS> (299)
97-59-6

>  <URL> (299)
http://selleckchem.com/products/allantoin.html

$$$$
S3858 Lawsone.cdx
csChFnd80/12052509052D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    4.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    4.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (300)
301

>  <Formula> (300)
C10H6O3

>  <MolWeight> (300)
174.15284

>  <Cat> (300)
S3858

>  <Name> (300)
Lawsone

>  <Synonyms> (300)
Hennotannic acid, 2-hydroxy-1,4-naphthoquinone

>  <Target> (300)
Others

>  <Form> (300)
free base

>  <CAS> (300)
83-72-7

>  <URL> (300)
http://selleckchem.com/products/lawsone.html

$$$$
S3859 Vanillyl Alcohol.cdx
csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8493    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    4.2001    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
  8  9  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (301)
302

>  <Formula> (301)
C8H10O3

>  <MolWeight> (301)
154.1632

>  <Cat> (301)
S3859

>  <Name> (301)
Vanillyl Alcohol

>  <Synonyms> (301)
4-Hydroxy-3-methoxybenzyl alcohol, Vanillin alcohol, Vanillic alcohol, 3-Methoxy-4-hydroxybenzyl alcohol, 4-Hydroxy-3-methoxybenzenemethanol

>  <Target> (301)
Others

>  <Form> (301)
free base

>  <CAS> (301)
498-00-0

>  <URL> (301)
http://selleckchem.com/products/vanillyl-alcohol.html

$$$$
S3894 Cycloastragenol.cdx
csChFnd80/12052509052D

 38 43  0  0  0  0  0  0  0  0999 V2000
    1.2084    3.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    2.0995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4209    1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.0995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6332    3.4995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4209    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    1.3995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0582    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582    3.4995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8457    4.1995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2707    4.1995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2707    5.5995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0582    6.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    5.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6021    3.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4250    4.8995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6021    6.0320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2357    6.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3406    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8202    4.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226    0.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548    0.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    4.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2761    7.9910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5453    7.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4998    8.4238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8207    9.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4466    9.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8894    8.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0597    9.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7192    6.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2790    8.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582    4.8995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9544    6.3944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9120    8.3057    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
  4  3  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
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 12 18  1  1  0  0  0
  2 19  1  1  0  0  0
  7 20  1  6  0  0  0
 11 21  1  6  0  0  0
 16 22  1  1  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 10 25  1  1  0  0  0
  5 25  1  1  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 28 31  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
  4 35  1  6  0  0  0
  9 36  1  1  0  0  0
 17 37  1  6  0  0  0
 26 38  1  1  0  0  0
M  END
>  <Mol_ID> (302)
303

>  <Formula> (302)
C30H50O5

>  <MolWeight> (302)
490.715

>  <Cat> (302)
S3894

>  <Name> (302)
Cycloastragenol

>  <Synonyms> (302)
CAG, TA-65, Cyclogalegigenin, Astramembrangenin

>  <Target> (302)
Telomerase

>  <Form> (302)
free base

>  <CAS> (302)
84605-18-5

>  <URL> (302)
http://selleckchem.com/products/cycloastragenol.html

$$$$
S3899 Hederagenin.cdx
csChFnd80/12052509052D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.2610    5.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2610    6.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    4.3763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4851    4.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2765    3.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4851    7.1582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0731    7.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    5.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0731    2.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    6.4385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4851    8.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    6.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    4.3763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8698    2.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    7.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8762    5.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    9.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    2.9723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4272    5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    5.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    8.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
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  6 35  1  1  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
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  8 36  1  6  0  0  0
  9 16  1  0  0  0  0
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 16 20  1  0  0  0  0
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 28 30  1  0  0  0  0
 28 31  1  6  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 30 33  1  1  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (303)
304

>  <Formula> (303)
C30H48O4

>  <MolWeight> (303)
472.69972

>  <Cat> (303)
S3899

>  <Name> (303)
Hederagenin

>  <Synonyms> (303)
Caulosapogenin, Hederagenol, Hederagenic acid, Astrantiagenin E

>  <Target> (303)
COX,NF-¦ÊB,NOS

>  <Form> (303)
free base

>  <CAS> (303)
465-99-6

>  <URL> (303)
http://selleckchem.com/products/hederagenin.html

$$$$
S3900 Betulonic acid.cdx
csChFnd80/12052509052D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.2865    4.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0721    3.4288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6433    3.4288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7153    5.5362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5010    6.2327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2865    5.5541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8576    4.1254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6433    2.0180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4288    1.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8045    7.6079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1261    5.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5010    3.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    2.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7153    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7689    6.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4288    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    5.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1796    7.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2865    6.9471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
 12  1  1  0  0  0  0
  1 27  1  6  0  0  0
  7  2  1  0  0  0  0
 13  2  1  0  0  0  0
  2 29  1  1  0  0  0
  3  7  1  0  0  0  0
 18  3  1  0  0  0  0
  3 30  1  1  0  0  0
  3  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 11  1  1  0  0  0
 15  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
 10  5  1  0  0  0  0
  5 36  1  6  0  0  0
 17  6  1  0  0  0  0
  6 37  1  1  0  0  0
  7 35  1  6  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9  8  1  0  0  0  0
  8 34  1  6  0  0  0
 16  9  1  0  0  0  0
 31  9  1  0  0  0  0
 32  9  1  0  0  0  0
 21 10  1  0  0  0  0
 10 22  1  6  0  0  0
 24 11  2  0  0  0  0
 28 11  1  0  0  0  0
 14 12  1  0  0  0  0
 20 13  1  0  0  0  0
 15 21  1  0  0  0  0
 25 16  2  0  0  0  0
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 19 17  1  0  0  0  0
 23 18  1  0  0  0  0
 26 22  2  0  0  0  0
 33 22  1  0  0  0  0
M  END
>  <Mol_ID> (304)
305

>  <Formula> (304)
C30H46O3

>  <MolWeight> (304)
454.68444

>  <Cat> (304)
S3900

>  <Name> (304)
Betulonic acid

>  <Synonyms> (304)
Liquidambaric acid

>  <Target> (304)
Others

>  <Form> (304)
free base

>  <CAS> (304)
4481-62-3

>  <URL> (304)
http://selleckchem.com/products/betulonic-acid.html

$$$$
S3902 Ursonic acid.cdx
csChFnd80/12052509052D

 36 40  0  0  0  0  0  0  0  0999 V2000
    7.3088    5.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    4.1066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0606    3.4192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5210    6.2233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6364    3.4192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7330    5.5359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8484    4.1248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6364    2.0081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4242    1.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    6.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5652    4.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5210    7.6526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5210    3.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    2.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    5.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7330    4.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    2.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    4.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    1.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9452    6.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    3.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0225    3.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8765    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7330    9.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5028    4.8303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    0.6513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
 10  1  2  0  0  0  0
  3  2  1  0  0  0  0
 13  2  1  0  0  0  0
  2 26  1  6  0  0  0
 14  3  1  0  0  0  0
  3 28  1  1  0  0  0
  3  7  1  0  0  0  0
  6  4  1  0  0  0  0
 12  4  1  0  0  0  0
  4 34  1  1  0  0  0
  5  7  1  0  0  0  0
  8  5  1  0  0  0  0
 18  5  1  0  0  0  0
  5 29  1  1  0  0  0
  6 11  1  1  0  0  0
 16  6  1  0  0  0  0
 20  6  1  0  0  0  0
  7 15  1  0  0  0  0
  7 36  1  6  0  0  0
  9  8  1  0  0  0  0
  8 35  1  6  0  0  0
 19  8  1  0  0  0  0
 30  9  1  0  0  0  0
 31  9  1  0  0  0  0
 17  9  1  0  0  0  0
 15 10  1  0  0  0  0
 22 11  2  0  0  0  0
 27 11  1  0  0  0  0
 23 12  1  0  0  0  0
 12 32  1  1  0  0  0
 13 16  1  0  0  0  0
 19 14  1  0  0  0  0
 17 21  1  0  0  0  0
 25 17  2  0  0  0  0
 21 18  1  0  0  0  0
 24 20  1  0  0  0  0
 24 23  1  0  0  0  0
 23 33  1  6  0  0  0
M  END
>  <Mol_ID> (305)
306

>  <Formula> (305)
C30H46O3

>  <MolWeight> (305)
454.68444

>  <Cat> (305)
S3902

>  <Name> (305)
Ursonic acid

>  <Synonyms> (305)
Prunol, Malol, beta-Ursolic acid, NSC4060, CCRIS 7123, TOS-BB-0966, 3-beta-hydroxyurs-12-en-28-oic acid

>  <Target> (305)
Others

>  <Form> (305)
free base

>  <CAS> (305)
6246-46-4

>  <URL> (305)
http://selleckchem.com/products/ursonic-acid.html

$$$$
S3904 Isoimperatorin.cdx
csChFnd80/12052509052D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.3211    2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0968    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981    2.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5041    4.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7981    0.3017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
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  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (306)
307

>  <Formula> (306)
C16H14O4

>  <MolWeight> (306)
270.27996

>  <Cat> (306)
S3904

>  <Name> (306)
Isoimperatorin

>  <Synonyms> (306)
N/A

>  <Target> (306)
AChR

>  <Form> (306)
free base

>  <CAS> (306)
482-45-1

>  <URL> (306)
http://selleckchem.com/products/isoimperatorin.html

$$$$
S3905 Iso-Steviol.cdx
csChFnd80/12052509052D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.3124    5.1121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5002    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1010    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.7352    5.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3582    4.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    3.0031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8896    5.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    5.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3124    2.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
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 12 14  1  6  0  0  0
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 16 19  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
  1 25  1  1  0  0  0
M  END
>  <Mol_ID> (307)
308

>  <Formula> (307)
C20H30O3

>  <MolWeight> (307)
318.4504

>  <Cat> (307)
S3905

>  <Name> (307)
Iso-Steviol

>  <Synonyms> (307)
N/A

>  <Target> (307)
Others

>  <Form> (307)
free base

>  <CAS> (307)
27975-19-5

>  <URL> (307)
http://selleckchem.com/products/iso-steviol.html

$$$$
S4761 Thymoquinone.cdx
csChFnd80/12052509052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 10  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (308)
309

>  <Formula> (308)
C10H12O2

>  <MolWeight> (308)
164.20108

>  <Cat> (308)
S4761

>  <Name> (308)
Thymoquinone

>  <Synonyms> (308)
N/A

>  <Target> (308)
Immunology & Inflammation related

>  <Form> (308)
free base

>  <CAS> (308)
490-91-5

>  <URL> (308)
http://selleckchem.com/products/thymoquinone.html

$$$$
S3816 Dehydroevodiamine.cdx
csChFnd80/12052509052D

 23 27  0  0  0  0  0  0  0  0999 V2000
    8.8273    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906    1.3845    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    2.4116    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    3.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    4.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    3.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    1.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9273    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Mol_ID> (309)
310

>  <Formula> (309)
C19H15N3O

>  <MolWeight> (309)
301.3419

>  <Cat> (309)
S3816

>  <Name> (309)
Dehydroevodiamine

>  <Synonyms> (309)
DHED

>  <Target> (309)
COX,NF-¦ÊB,PGES,ROS

>  <Form> (309)
inner salt

>  <CAS> (309)
67909-49-3

>  <URL> (309)
http://selleckchem.com/products/dehydroevodiamine.html

$$$$
S3818 Tectoridin.cdx
csChFnd80/12052509052D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.4232    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4232    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063    1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    1.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8441    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8441    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    5.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063    5.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    1.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0610    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    4.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5873    2.0471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0610    5.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2715    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    5.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6063    3.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705    1.3880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2715    6.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4947    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021    4.1641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1853    2.0978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3261    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4947    5.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853    3.4732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4338    5.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6928    6.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    4.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486    6.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 16 13  1  1  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  6  0  0  0
 22 27  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  6  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (310)
311

>  <Formula> (310)
C22H22O11

>  <MolWeight> (310)
462.40348

>  <Cat> (310)
S3818

>  <Name> (310)
Tectoridin

>  <Synonyms> (310)
Shekanin

>  <Target> (310)
Others

>  <Form> (310)
free base

>  <CAS> (310)
611-40-5

>  <URL> (310)
http://selleckchem.com/products/tectoridin.html

$$$$
S4790 3-Hydroxyflavone.cdx
csChFnd80/12052509052D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    2.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    4.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0561    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    4.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4850    2.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    4.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    2.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4810    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    4.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040    4.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  8 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (311)
312

>  <Formula> (311)
C15H10O3

>  <MolWeight> (311)
238.2381

>  <Cat> (311)
S4790

>  <Name> (311)
3-Hydroxyflavone

>  <Synonyms> (311)
Flavon-3-ol, 3-HF, 3-Hydroxy-2-phenylchromone

>  <Target> (311)
Others

>  <Form> (311)
free base

>  <CAS> (311)
577-85-5

>  <URL> (311)
http://selleckchem.com/products/3-hydroxyflavone.html

$$$$
S4793 Cedryl acetate.cdx
csChFnd80/12052509052D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.9610    1.1318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5609    1.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271    2.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590    3.2855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783    4.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917    5.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681    5.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0903    4.6186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5241    3.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011    4.2381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4211    5.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001    2.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770    2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3924    2.4636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5414    3.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7850    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8150    4.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9553    3.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483    5.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
  1 15  1  0  0  0  0
  4 15  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  6  0  0  0
  1 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (312)
313

>  <Formula> (312)
C17H28O2

>  <MolWeight> (312)
264.40302

>  <Cat> (312)
S4793

>  <Name> (312)
Cedryl acetate

>  <Synonyms> (312)
Cedrol acetate, Cedranyl acetate

>  <Target> (312)
Carbohydrate Metabolism,Fungal

>  <Form> (312)
free base

>  <CAS> (312)
77-54-3

>  <URL> (312)
http://selleckchem.com/products/cedryl-acetate.html

$$$$
S4780 7-Methoxy-4-methylcoumarin.cdx
csChFnd80/12052509052D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    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
    8.4871    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  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8  9  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (313)
314

>  <Formula> (313)
C11H10O3

>  <MolWeight> (313)
190.1953

>  <Cat> (313)
S4780

>  <Name> (313)
7-Methoxy-4-methylcoumarin

>  <Synonyms> (313)
N/A

>  <Target> (313)
Bacterial,Dyes

>  <Form> (313)
free base

>  <CAS> (313)
2555-28-4

>  <URL> (313)
http://selleckchem.com/products/7-methoxy-4-methylcoumarin.html

$$$$
S4781 Xanthoxyline.cdx
csChFnd80/12052509052D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (314)
315

>  <Formula> (314)
C10H12O4

>  <MolWeight> (314)
196.19988

>  <Cat> (314)
S4781

>  <Name> (314)
Xanthoxyline

>  <Synonyms> (314)
Brevifolin

>  <Target> (314)
Fungal

>  <Form> (314)
free base

>  <CAS> (314)
90-24-4

>  <URL> (314)
http://selleckchem.com/products/xanthoxyline.html

$$$$
S4783 Benzyl isothiocyanate.cdx
csChFnd80/12052509052D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4162    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    2.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    2.1266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514    2.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    3.5278    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (315)
316

>  <Formula> (315)
C8H7NS

>  <MolWeight> (315)
149.21288

>  <Cat> (315)
S4783

>  <Name> (315)
Benzyl isothiocyanate

>  <Synonyms> (315)
Benzoylthiocarbimide, Isothiocyanic Acid Benzoyl Ester

>  <Target> (315)
Antibiotics

>  <Form> (315)
free base

>  <CAS> (315)
622-78-6

>  <URL> (315)
http://selleckchem.com/products/benzyl-isothiocyanate.html

$$$$
S4784 Phloracetophenone.cdx
csChFnd80/12052509052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6396    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    0.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    2.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    4.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (316)
317

>  <Formula> (316)
C8H8O4

>  <MolWeight> (316)
168.14672

>  <Cat> (316)
S4784

>  <Name> (316)
Phloracetophenone

>  <Synonyms> (316)
2,4,6-trihydroxyacetophenone

>  <Target> (316)
P450 (e.g. CYP17)

>  <Form> (316)
free base

>  <CAS> (316)
480-66-0

>  <URL> (316)
http://selleckchem.com/products/phloracetophenone.html

$$$$
S4785 Nicotinamide N-oxide.cdx
csChFnd80/12052509052D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4179    3.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038    4.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    3.4874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    5.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (317)
318

>  <Formula> (317)
C6H6N2O2

>  <MolWeight> (317)
138.12404

>  <Cat> (317)
S4785

>  <Name> (317)
Nicotinamide N-oxide

>  <Synonyms> (317)
Nicotinamide 1-oxide, 1-oxynicotinamide, 1-Oxy-nicotinamide

>  <Target> (317)
CXCR

>  <Form> (317)
free base

>  <CAS> (317)
1986-81-8

>  <URL> (317)
http://selleckchem.com/products/nicotinamide-n-oxide.html

$$$$
S4787 Methyl syringate.cdx
csChFnd80/12052509052D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <Mol_ID> (318)
319

>  <Formula> (318)
C10H12O5

>  <MolWeight> (318)
212.19928

>  <Cat> (318)
S4787

>  <Name> (318)
Methyl syringate

>  <Synonyms> (318)
Syringic Acid Methyl Ester

>  <Target> (318)
TRP Channel

>  <Form> (318)
free base

>  <CAS> (318)
884-35-5

>  <URL> (318)
http://selleckchem.com/products/methyl-syringate.html

$$$$
S4772 alpha-Asarone.cdx
csChFnd80/12052509052D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (319)
320

>  <Formula> (319)
C12H16O3

>  <MolWeight> (319)
208.25364

>  <Cat> (319)
S4772

>  <Name> (319)
alpha-Asarone

>  <Synonyms> (319)
trans-Asarone

>  <Target> (319)
GABA Receptor

>  <Form> (319)
free base

>  <CAS> (319)
2883-98-9

>  <URL> (319)
http://selleckchem.com/products/alpha-asarone.html

$$$$
S4799 Indole-3-acetic acid.cdx
csChFnd80/12052509052D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4447    2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823    2.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    0.2308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340    3.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0201    2.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6074    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5831    3.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9892    5.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (320)
321

>  <Formula> (320)
C10H9NO2

>  <MolWeight> (320)
175.18396

>  <Cat> (320)
S4799

>  <Name> (320)
Indole-3-acetic acid

>  <Synonyms> (320)
indolylacetic acid, 1H-Indole-3-acetic acid, indoleacetic acid, heteroauxin, IAA

>  <Target> (320)
Others

>  <Form> (320)
free base

>  <CAS> (320)
87-51-4

>  <URL> (320)
http://selleckchem.com/products/indole-3-acetic-acid.html

$$$$
S4803 Thymidine.cdx
csChFnd80/12052509052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.4448    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796    1.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033    2.3981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1051    2.3981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9237    1.2582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    3.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    4.5554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2918    3.7338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    5.9524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    6.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    8.0534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    8.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255   10.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    8.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    8.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    6.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <Mol_ID> (321)
322

>  <Formula> (321)
C10H14N2O5

>  <MolWeight> (321)
242.22856

>  <Cat> (321)
S4803

>  <Name> (321)
Thymidine (NSC 21548)

>  <Synonyms> (321)
Deoxythymidine, 2'-Deoxythymidine, 5-Methyldeoxyuridine, DThyd

>  <Target> (321)
DNA/RNA Synthesis

>  <Form> (321)
free base

>  <CAS> (321)
50-89-5

>  <URL> (321)
http://selleckchem.com/products/thymidine.html

$$$$
S4762 2,4-Dihydroxyacetophenone.cdx
csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2238    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    3.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    3.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    5.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    4.2053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    6.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120    6.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (322)
323

>  <Formula> (322)
C8H8O3

>  <MolWeight> (322)
152.14732

>  <Cat> (322)
S4762

>  <Name> (322)
2,4-Dihydroxyacetophenone

>  <Synonyms> (322)
Resacetophenone, 4-Acetylresorcinol

>  <Target> (322)
Others

>  <Form> (322)
free base

>  <CAS> (322)
89-84-9

>  <URL> (322)
http://selleckchem.com/products/2-4-dihydroxyacetophenone.html

$$$$
S4765 Syringaldehyde.cdx
csChFnd80/12052509052D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252    2.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128    2.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    0.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405    4.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6548    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405    6.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0486    4.2210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (323)
324

>  <Formula> (323)
C9H10O4

>  <MolWeight> (323)
182.1733

>  <Cat> (323)
S4765

>  <Name> (323)
Syringaldehyde

>  <Synonyms> (323)
Syringic aldehyde

>  <Target> (323)
COX

>  <Form> (323)
free base

>  <CAS> (323)
134-96-3

>  <URL> (323)
http://selleckchem.com/products/syringaldehyde.html

$$$$
S3950 Maltitol.cdx
csChFnd80/12052509052D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.4956    4.8497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1956    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891    6.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    4.8497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5956    3.6373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4872    7.2666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3993    6.0630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3999    3.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2956    4.8497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2956    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1223    7.2666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1875    8.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6956    4.8497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5956    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5956    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6956    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016    8.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6092    8.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3956    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3956    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2956    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7956    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  1  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  6  0  0  0
 10 16  1  0  0  0  0
 10 17  1  6  0  0  0
 11 18  1  6  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  6  0  0  0
 16 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (324)
325

>  <Formula> (324)
C12H24O11

>  <MolWeight> (324)
344.31236

>  <Cat> (324)
S3950

>  <Name> (324)
Maltitol

>  <Synonyms> (324)
Maltisorb, 4-O-¦Á-glucopyranosyl-D-sorbitol

>  <Target> (324)
Others

>  <Form> (324)
free base

>  <CAS> (324)
585-88-6

>  <URL> (324)
http://selleckchem.com/products/maltitol.html

$$$$
S3967 Flavone.cdx
csChFnd80/12052509052D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4322    4.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    4.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    4.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    2.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    2.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    4.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    6.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    4.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0584    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2598    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4832    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759    0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (325)
326

>  <Formula> (325)
C15H10O2

>  <MolWeight> (325)
222.2387

>  <Cat> (325)
S3967

>  <Name> (325)
Flavone

>  <Synonyms> (325)
2-Phenylchromone, 2-Phenyl-4-chromone, 2-Phenyl-4-benzopyron

>  <Target> (325)
Apoptosis related

>  <Form> (325)
free base

>  <CAS> (325)
525-82-6

>  <URL> (325)
http://selleckchem.com/products/flavone.html

$$$$
S3975 Protocatechuic acid.cdx
csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6385    3.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637    3.4988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    5.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (326)
327

>  <Formula> (326)
C7H6O4

>  <MolWeight> (326)
154.12014

>  <Cat> (326)
S3975

>  <Name> (326)
Protocatechuic acid

>  <Synonyms> (326)
3,4-Dihydroxybenzoic acid, Protocatechuate

>  <Target> (326)
Apoptosis related

>  <Form> (326)
free base

>  <CAS> (326)
99-50-3

>  <URL> (326)
http://selleckchem.com/products/protocatechuic-acid.html

$$$$
S3977 (-)-Borneol.cdx
csChFnd80/12052509052D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7041    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.2429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7020    2.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.6063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3545    3.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    3.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3960    3.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    0.0000    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
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  6  0  0  0
  4 11  1  6  0  0  0
  2 12  1  1  0  0  0
M  END
>  <Mol_ID> (327)
328

>  <Formula> (327)
C10H18O

>  <MolWeight> (327)
154.24932

>  <Cat> (327)
S3977

>  <Name> (327)
(-)-Borneol

>  <Synonyms> (327)
L-Borneol

>  <Target> (327)
GABA Receptor

>  <Form> (327)
free base

>  <CAS> (327)
464-45-9

>  <URL> (327)
http://selleckchem.com/products/l-borneol.html

$$$$
S3980 Pyridoxine.cdx
csChFnd80/12052509052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6436    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8192    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0317    2.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    4.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0505    0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
>  <Mol_ID> (328)
329

>  <Formula> (328)
C8H11NO3

>  <MolWeight> (328)
169.17784

>  <Cat> (328)
S3980

>  <Name> (328)
Pyridoxine

>  <Synonyms> (328)
Pyridoxol, Vitamin B6, Gravidox

>  <Target> (328)
Vitamin

>  <Form> (328)
free base

>  <CAS> (328)
65-23-6

>  <URL> (328)
http://selleckchem.com/products/pyridoxine.html

$$$$
S3985 Methyl 4-hydroxybenzoate.cdx
csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6354    2.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337    2.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    2.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0632    2.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    4.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    2.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (329)
330

>  <Formula> (329)
C8H8O3

>  <MolWeight> (329)
152.14732

>  <Cat> (329)
S3985

>  <Name> (329)
Methyl 4-hydroxybenzoate

>  <Synonyms> (329)
Methylparaben, Methyl paraben, Methyl p-hydroxybenzoate, Nipagin, Methyl parahydroxybenzoate

>  <Target> (329)
Fungal

>  <Form> (329)
free base

>  <CAS> (329)
99-76-3

>  <URL> (329)
http://selleckchem.com/products/methyl-4-hydroxybenzoate.html

$$$$
S3986 L(+)-Arabinose.cdx
csChFnd80/12052509052D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.5107    1.2154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1047    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2102    2.4456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4909    3.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0861    3.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2107    0.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6102    2.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  1  7  1  6  0  0  0
  5  2  1  0  0  0  0
  2  8  1  1  0  0  0
  4  3  1  0  0  0  0
  3  9  1  6  0  0  0
  6  4  1  0  0  0  0
  5 10  1  1  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (330)
331

>  <Formula> (330)
C5H10O5

>  <MolWeight> (330)
150.1299

>  <Cat> (330)
S3986

>  <Name> (330)
L-Arabinose

>  <Synonyms> (330)
L-Ara

>  <Target> (330)
Others

>  <Form> (330)
free base

>  <CAS> (330)
87-72-9

>  <URL> (330)
http://selleckchem.com/products/l-arabinose.html

$$$$
S3987 L-Tryptophan.cdx
csChFnd80/12052509052D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.7841    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    1.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5708    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    3.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398    1.8313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7485    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398    0.4337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9607    1.8313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7485    3.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (331)
332

>  <Formula> (331)
C11H12N2O2

>  <MolWeight> (331)
204.22518

>  <Cat> (331)
S3987

>  <Name> (331)
L-Tryptophan

>  <Synonyms> (331)
N/A

>  <Target> (331)
Others

>  <Form> (331)
free base

>  <CAS> (331)
73-22-3

>  <URL> (331)
http://selleckchem.com/products/l-tryptophan.html

$$$$
S3990 Trans-Anethole.cdx
csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6483    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8591    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0737    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276    0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672    2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2769    2.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4895    2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (332)
333

>  <Formula> (332)
C10H12O

>  <MolWeight> (332)
148.20168

>  <Cat> (332)
S3990

>  <Name> (332)
Trans-Anethole

>  <Synonyms> (332)
4-Propenylanisole

>  <Target> (332)
Fungal

>  <Form> (332)
free base

>  <CAS> (332)
4180-23-8

>  <URL> (332)
http://selleckchem.com/products/trans-tnethole.html

$$$$
S3991 Ketoisophorone.cdx
csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.5030    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    3.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    3.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    5.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058    4.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9453    4.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    1.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <Mol_ID> (333)
334

>  <Formula> (333)
C9H12O2

>  <MolWeight> (333)
152.19038

>  <Cat> (333)
S3991

>  <Name> (333)
Ketoisophorone

>  <Synonyms> (333)
4-Oxoisophorone; 2,6,6-Trimethyl-2-cyclohexene-1,4-dione

>  <Target> (333)
Others

>  <Form> (333)
free base

>  <CAS> (333)
1125-21-9

>  <URL> (333)
http://selleckchem.com/products/ketoisophorone.html

$$$$
S3992 D-(+)-Trehalose dihydrate.cdx
csChFnd80/12052509052D

 25 24  0  0  0  0  0  0  0  0999 V2000
    8.1650    4.8521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8836    4.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3837    4.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1650    6.2929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6648    3.5308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5740    4.8976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3837    6.9820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9520    7.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648    2.1243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5740    6.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8153    4.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3837    8.3717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388    3.5308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4462    1.3897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8836    1.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8153    6.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8746    5.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388    2.1243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0145    4.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0145    1.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722    3.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   12.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  6  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  1  0  0  0
 15 21  1  1  0  0  0
 15 19  1  0  0  0  0
 19 22  1  6  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (334)
335

>  <Formula> (334)
C12H26O13

>  <MolWeight> (334)
378.32704

>  <Cat> (334)
S3992

>  <Name> (334)
D-(+)-Trehalose dihydrate

>  <Synonyms> (334)
N/A

>  <Target> (334)
Others

>  <Form> (334)
dihydrate

>  <CAS> (334)
6138-23-4

>  <URL> (334)
http://selleckchem.com/products/d-trehalose-dihyd.html

$$$$
S3993 Ethyl Vanillate.cdx
csChFnd80/12052509052D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6372    4.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    4.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190    2.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0631    4.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    6.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223    2.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190    0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2733    4.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4845    4.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (335)
336

>  <Formula> (335)
C10H12O4

>  <MolWeight> (335)
196.19988

>  <Cat> (335)
S3993

>  <Name> (335)
Ethyl Vanillate

>  <Synonyms> (335)
Bourbonal, Ethylprotal

>  <Target> (335)
Dehydrogenase

>  <Form> (335)
free base

>  <CAS> (335)
617-05-0

>  <URL> (335)
http://selleckchem.com/products/ethylvanillate.html

$$$$
S3879 kaempferide.cdx
csChFnd80/12052509052D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  8 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (336)
337

>  <Formula> (336)
C16H12O6

>  <MolWeight> (336)
300.26288

>  <Cat> (336)
S3879

>  <Name> (336)
Kaempferide

>  <Synonyms> (336)
4'-Methylkaempferol, 4'-O-Methylkaempferol, Kaempferol 4'-methyl ether

>  <Target> (336)
EGFR

>  <Form> (336)
free base

>  <CAS> (336)
491-54-3

>  <URL> (336)
http://selleckchem.com/products/kaempferide.html

$$$$
S4981 Cyclogalegenol.cdx
csChFnd80/12052509052D

 38 43  0  0  0  0  0  0  0  0999 V2000
    8.9322    7.3486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0428    6.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1961    7.2883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7975    8.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2120    2.1015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4202    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    3.5015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.7726    5.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8215    7.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8177    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2339    4.6400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8124    4.8314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
 22  1  1  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  6  0  0  0
  2  3  1  0  0  0  0
  3 31  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
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  7 35  1  1  0  0  0
  8 11  1  0  0  0  0
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  8 29  1  0  0  0  0
 10  9  1  0  0  0  0
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 10 23  1  1  0  0  0
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 11 30  1  6  0  0  0
 12 13  1  0  0  0  0
 12 36  1  6  0  0  0
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 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  1  0  0  0
 15 27  1  1  0  0  0
 15 19  1  0  0  0  0
 18 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 22 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 26  1  6  0  0  0
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 22 37  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (337)
338

>  <Formula> (337)
C30H50O5

>  <MolWeight> (337)
490.715

>  <Cat> (337)
S4981

>  <Name> (337)
Cyclogalegenol

>  <Synonyms> (337)
Astramembrangenin, Cyclosieversigenin

>  <Target> (337)
Telomerase

>  <Form> (337)
Cyclohexanol

>  <CAS> (337)
78574-94-4

>  <URL> (337)
http://selleckchem.com/products/cyclogalegenol.html

$$$$
S3843 Madecassoside.cdx
csChFnd80/12052509052D

 71 78  0  0  0  0  0  0  0  0999 V2000
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    8.4117   17.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6787   15.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7807   16.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8378   17.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087   16.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4117   18.9719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4117   14.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7302   14.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359   16.6590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4389   18.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4550   10.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
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 40 43  1  0  0  0  0
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 69 71  1  0  0  0  0
M  END
>  <Mol_ID> (338)
339

>  <Formula> (338)
C48H78O20

>  <MolWeight> (338)
975.12092

>  <Cat> (338)
S3843

>  <Name> (338)
Madecassoside

>  <Synonyms> (338)
Asiaticoside A

>  <Target> (338)
Others

>  <Form> (338)
free base

>  <CAS> (338)
34540-22-2

>  <URL> (338)
http://selleckchem.com/products/madecassoside.html

$$$$
S3776 Sophoricoside.cdx
csChFnd80/12052509052D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.6274    2.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  1  0  0  0
 24 27  1  0  0  0  0
 24 28  1  6  0  0  0
 25 29  1  6  0  0  0
 25 27  1  0  0  0  0
 27 30  1  1  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (339)
340

>  <Formula> (339)
C21H20O10

>  <MolWeight> (339)
432.3775

>  <Cat> (339)
S3776

>  <Name> (339)
Sophoricoside

>  <Synonyms> (339)
N/A

>  <Target> (339)
Immunology & Inflammation related

>  <Form> (339)
Isoflavone glycoside

>  <CAS> (339)
152-95-4

>  <URL> (339)
http://selleckchem.com/products/sophoricoside.html

$$$$
S4858 Tryptophol.cdx
csChFnd80/12052509052D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4383    2.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526    2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602    0.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790    3.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017    0.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5471    4.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9735    5.4889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (340)
341

>  <Formula> (340)
C10H11NO

>  <MolWeight> (340)
161.20044

>  <Cat> (340)
S4858

>  <Name> (340)
Tryptophol

>  <Synonyms> (340)
Indole-3-ethanol

>  <Target> (340)
Others

>  <Form> (340)
Indole 

>  <CAS> (340)
526-55-6

>  <URL> (340)
http://selleckchem.com/products/tryptophol.html

$$$$
S4864 2-Furoic acid.cdx
csChFnd80/12052509052D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.1625    1.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5625    1.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302    2.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400    0.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2604    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    0.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <Mol_ID> (341)
342

>  <Formula> (341)
C5H4O3

>  <MolWeight> (341)
112.08346

>  <Cat> (341)
S4864

>  <Name> (341)
2-Furoic acid

>  <Synonyms> (341)
2-Furancarboxylic acid, Pyromucic acid, 2-Carboxyfuran, ¦Á-furancarboxylic acid, ¦Á-furoic acid

>  <Target> (341)
ATP-citrate lyase

>  <Form> (341)
free base

>  <CAS> (341)
88-14-2

>  <URL> (341)
http://selleckchem.com/products/2-furoic-acid.html

$$$$
S4940 Maltol.cdx
csChFnd80/12052509052D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4239    2.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    2.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    0.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6465    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (342)
343

>  <Formula> (342)
C6H6O3

>  <MolWeight> (342)
126.11004

>  <Cat> (342)
S4940

>  <Name> (342)
Maltol

>  <Synonyms> (342)
Larixinic acid, Palatone, Veltol

>  <Target> (342)
Antioxidant

>  <Form> (342)
Pyrone 

>  <CAS> (342)
118-71-8

>  <URL> (342)
http://selleckchem.com/products/maltol.html

$$$$
S4943 Isovanillin.cdx
csChFnd80/12052509052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8325    3.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    2.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0364    4.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078    3.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0195    5.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    1.3706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2529    3.5460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (343)
344

>  <Formula> (343)
C8H8O3

>  <MolWeight> (343)
152.14732

>  <Cat> (343)
s4943

>  <Name> (343)
Isovanillin

>  <Synonyms> (343)
5-Formylguaiacol, 3-Hydroxy-p-anisaldehyde, 3-Hydroxy-4-methoxybenzaldehyde

>  <Target> (343)
Others

>  <Form> (343)
free base

>  <CAS> (343)
621-59-0

>  <URL> (343)
http://selleckchem.com/products/lsovanillin.html

$$$$
S4952 Fumaric acid.cdx
csChFnd80/12052509052D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <Mol_ID> (344)
345

>  <Formula> (344)
C4H4O4

>  <MolWeight> (344)
116.07216

>  <Cat> (344)
S4952

>  <Name> (344)
Fumaric acid

>  <Synonyms> (344)
2-Butenedioic acid, Trans-Butenedioic acid, Allomaleic acid, Boletic acid, Donitic acid, Lichenic acid, Fumarate

>  <Target> (344)
Others

>  <Form> (344)
free base

>  <CAS> (344)
110-17-8

>  <URL> (344)
http://selleckchem.com/products/fumaric-acid.html

$$$$
S4953 Usnic acid.cdx
csChFnd80/12052509052D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0222    2.1098    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6216    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0222    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    1.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6633    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    1.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218    4.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2225    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4264    2.1163    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2721    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    0.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4214    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6445    1.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    3.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    5.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6395    4.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6445    0.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    6.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    6.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 15  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 17  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
M  END
>  <Mol_ID> (345)
346

>  <Formula> (345)
C18H16O7

>  <MolWeight> (345)
344.31544

>  <Cat> (345)
S4953

>  <Name> (345)
Usnic acid

>  <Synonyms> (345)
Usniacin

>  <Target> (345)
Akt,ERK

>  <Form> (345)
free base

>  <CAS> (345)
125-46-2

>  <URL> (345)
http://selleckchem.com/products/usnic-acid.html

$$$$
S4830 Maltose.cdx
csChFnd80/12052509052D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.4892    4.2666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4892    5.6663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    3.6004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6903    6.3597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6696    2.0610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2204    2.1836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8970    5.6630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6903    7.7663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3888    1.3929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8820    1.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080    1.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1123    6.3646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8970    4.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749    8.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998    8.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    2.0537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3233    5.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1123    7.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2611    7.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3233    4.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380    6.7220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  6  0  0  0
  7 13  1  6  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  1  0  0  0
 10 16  1  0  0  0  0
 10 17  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  1  0  0  0
 16 21  1  0  0  0  0
 19 22  2  0  0  0  0
  5 23  1  1  0  0  0
 11 24  1  1  0  0  0
M  END
>  <Mol_ID> (346)
347

>  <Formula> (346)
C12H22O11

>  <MolWeight> (346)
342.29648

>  <Cat> (346)
S4830

>  <Name> (346)
Maltose

>  <Synonyms> (346)
Maltobiose, Malt Sugar, Beta-Maltose, D-Maltose

>  <Target> (346)
Others

>  <Form> (346)
free base

>  <CAS> (346)
69-79-4

>  <URL> (346)
http://selleckchem.com/products/maltose.html

$$$$
S4860 Indole-3-carboxylic acid.cdx
csChFnd80/12052509052D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4258    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7576    2.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561    0.2657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5797    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1911    3.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5557    4.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2550    4.9031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (347)
348

>  <Formula> (347)
C9H7NO2

>  <MolWeight> (347)
161.15738

>  <Cat> (347)
S4860

>  <Name> (347)
Indole-3-carboxylic acid

>  <Synonyms> (347)
3-Indoleformic acid, 3-Carboxyindole, ¦Â-Indolylcarboxylic acid, 3-indolecarboxylate, 3-indoleformate

>  <Target> (347)
Others

>  <Form> (347)
Aromatic carboxylic acids

>  <CAS> (347)
771-50-6

>  <URL> (347)
http://selleckchem.com/products/indole-carboxylic-acid.html

$$$$
S4884 Trans-Zeatin.cdx
csChFnd80/12052509052D

 16 17  0  0  0  0  0  0  0  0999 V2000
    8.6046    2.5310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4268    1.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6032    0.2658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2720    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    2.1008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    4.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    6.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 11  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
  8 10  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (348)
349

>  <Formula> (348)
C10H13N5O

>  <MolWeight> (348)
219.24312

>  <Cat> (348)
S4884

>  <Name> (348)
Trans-Zeatin

>  <Synonyms> (348)
(E)-Zeatin

>  <Target> (348)
ERK,JNK,MMP,p38 MAPK

>  <Form> (348)
Cytokinins

>  <CAS> (348)
1637-39-4

>  <URL> (348)
http://selleckchem.com/products/trans-zeatin.html

$$$$
S4936 Antiarol.cdx
csChFnd80/12052509052D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    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
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (349)
350

>  <Formula> (349)
C9H12O4

>  <MolWeight> (349)
184.18918

>  <Cat> (349)
S4936

>  <Name> (349)
Antiarol

>  <Synonyms> (349)
3,4,5-trimethoxyphenol

>  <Target> (349)
Others

>  <Form> (349)
free base

>  <CAS> (349)
642-71-7

>  <URL> (349)
http://selleckchem.com/products/antiarol.html

$$$$
S4938 Cedrol.cdx
csChFnd80/12052509052D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4888    2.2394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3996    1.4737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4888    4.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    1.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4230    1.1264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7234    2.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880    3.5546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7045    2.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8058    1.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634    4.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    2.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054    3.1735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4618    4.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5274    3.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007    4.7654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  6  0  0  0
  9 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  6  0  0  0
M  END
>  <Mol_ID> (350)
351

>  <Formula> (350)
C15H26O

>  <MolWeight> (350)
222.36634

>  <Cat> (350)
S4938

>  <Name> (350)
Cedrol

>  <Synonyms> (350)
N/A

>  <Target> (350)
P450 (e.g. CYP17)

>  <Form> (350)
free base

>  <CAS> (350)
77-53-2

>  <URL> (350)
http://selleckchem.com/products/cedrol.html

$$$$
S4939 cis-Aconitic acid.cdx
csChFnd80/12052509052D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.1205    1.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068    3.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068    3.6254    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
    4.1999    4.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205    1.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137    2.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8931    6.0739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9068    3.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <Mol_ID> (351)
352

>  <Formula> (351)
C6H6O6

>  <MolWeight> (351)
174.10824

>  <Cat> (351)
S4939

>  <Name> (351)
cis-Aconitic acid

>  <Synonyms> (351)
cis-aconitate, Achilleic acid, Citridinic acid, Equisetic acid, Pyrocitric acid

>  <Target> (351)
Others

>  <Form> (351)
free base

>  <CAS> (351)
585-84-2

>  <URL> (351)
http://selleckchem.com/products/cis-aconitic-acid.html

$$$$
S4946 2,3-Dihydroxybenzoic acid.cdx
csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (352)
353

>  <Formula> (352)
C7H6O4

>  <MolWeight> (352)
154.12014

>  <Cat> (352)
S4946

>  <Name> (352)
2,3-Dihydroxybenzoic acid

>  <Synonyms> (352)
Pyrocatechuic acid, O-Pyrocatechuic acid, 2-Pyrocatechuic acid, 3-Hydroxysalicylic acid, Hypogallic acid

>  <Target> (352)
Anti-infection

>  <Form> (352)
free base

>  <CAS> (352)
303-38-8

>  <URL> (352)
http://selleckchem.com/products/2-3-dihydroxybenzoic-acid.html

$$$$
S4958 Glycocholic acid.cdx
csChFnd80/12052509052D

 37 40  0  0  0  0  0  0  0  0999 V2000
    6.0811    2.8345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3052    3.5302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8765    3.5302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0811    1.4172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3052    4.9474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6258    3.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    2.8345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8765    4.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3372    0.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6258    5.3789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0811    5.6496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3052    6.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4181    4.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    1.4172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4543    3.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    4.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0960    6.7123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0811    7.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    2.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4616    6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1682    7.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    1.4172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9062    8.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2847    8.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7420    9.9076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2122    7.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1205   10.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5715   11.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6503   12.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9502   11.7950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0811    4.2517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3052    2.1322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765    2.1131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 34  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 35  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 36  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  1  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 14  1  1  0  0  0
 12 19  1  6  0  0  0
 15 20  1  0  0  0  0
 15 37  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
>  <Mol_ID> (353)
354

>  <Formula> (353)
C26H43NO6

>  <MolWeight> (353)
465.62272

>  <Cat> (353)
S4958

>  <Name> (353)
Glycocholic acid

>  <Synonyms> (353)
Cholylglycine, Glycocholate

>  <Target> (353)
Others

>  <Form> (353)
free base

>  <CAS> (353)
475-31-0

>  <URL> (353)
http://selleckchem.com/products/glycocholic-acid.html

$$$$
S4959 Skatole.cdx
csChFnd80/12052509052D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.4298    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7628    2.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548    0.2584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817    1.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    3.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (354)
355

>  <Formula> (354)
C9H9N

>  <MolWeight> (354)
131.17446

>  <Cat> (354)
S4959

>  <Name> (354)
Skatole

>  <Synonyms> (354)
3-methylindole, Scatole

>  <Target> (354)
Bacterial

>  <Form> (354)
Indoles

>  <CAS> (354)
83-34-1

>  <URL> (354)
http://selleckchem.com/products/skatole.html

$$$$
S4961 3,4,5-Trimethoxycinnamic acid.cdx
csChFnd80/12052509052D

 17 17  0  0  0  0  0  0  0  0999 V2000
    8.4868    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  8 12  1  0  0  0  0
 14 15  1  0  0  0  0
  7 14  1  0  0  0  0
 16 17  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
>  <Mol_ID> (355)
356

>  <Formula> (355)
C12H14O5

>  <MolWeight> (355)
238.23656

>  <Cat> (355)
S4961

>  <Name> (355)
3,4,5-Trimethoxycinnamic acid

>  <Synonyms> (355)
N/A

>  <Target> (355)
GABA Receptor

>  <Form> (355)
free base

>  <CAS> (355)
90-50-6

>  <URL> (355)
http://selleckchem.com/products/trimethoxycinnamic-acid.html

$$$$
S4963 Purpurin.cdx
csChFnd80/12052509052D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8611    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674    4.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777    4.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    1.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4501    3.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674    5.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2979    3.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777    5.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3020    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    0.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5126    4.1886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133    2.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 11  2  0  0  0  0
  9 16  1  0  0  0  0
  9 13  2  0  0  0  0
 11 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (356)
357

>  <Formula> (356)
C14H8O5

>  <MolWeight> (356)
256.21032

>  <Cat> (356)
S4963

>  <Name> (356)
Purpurin

>  <Synonyms> (356)
1,2,4-Trihydroxyanthraquinone, Hydroxylizaric acid, Verantin

>  <Target> (356)
Fungal,P450 (e.g. CYP17)

>  <Form> (356)
free base

>  <CAS> (356)
81-54-9

>  <URL> (356)
http://selleckchem.com/products/purpurin.html

$$$$
S4964 Lactobionic acid.cdx
csChFnd80/12052509052D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8530    5.6290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8530    4.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    6.3290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0655    6.3290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6406    3.5290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6406    7.7290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4282    5.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2779    5.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655    7.7290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    4.2230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    2.1162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4282    8.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    8.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2779    4.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052    3.5110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4232    1.4133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8511    1.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    7.7290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    9.8290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052    2.1022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    1.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  1  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  6  0  0  0
  8 14  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
 12 18  1  0  0  0  0
 12 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  1  0  0  0
 16 22  1  1  0  0  0
 16 20  1  0  0  0  0
 20 23  1  1  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (357)
358

>  <Formula> (357)
C12H22O12

>  <MolWeight> (357)
358.29588

>  <Cat> (357)
S4964

>  <Name> (357)
Lactobionic acid

>  <Synonyms> (357)
Galactosylgluconic acid

>  <Target> (357)
MMP

>  <Form> (357)
Disaccharides

>  <CAS> (357)
96-82-2

>  <URL> (357)
http://selleckchem.com/products/lactobionic-acid.html

$$$$
S4966 4-Methylesculetin.cdx
csChFnd80/12052509052D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8  9  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (358)
359

>  <Formula> (358)
C10H8O4

>  <MolWeight> (358)
192.16812

>  <Cat> (358)
S4966

>  <Name> (358)
4-Methylesculetin

>  <Synonyms> (358)
N/A

>  <Target> (358)
Immunology & Inflammation related,Interleukins,Peroxidases

>  <Form> (358)
free base

>  <CAS> (358)
529-84-0

>  <URL> (358)
http://selleckchem.com/products/methylesculetin.html

$$$$
QUTENZA (capsaicin).cdx
csChFnd80/12052509052D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (359)
360

>  <Formula> (359)
C18H27NO3

>  <MolWeight> (359)
305.41188

>  <Cat> (359)
S1990

>  <Name> (359)
Capsaicin(Vanilloid)

>  <Synonyms> (359)
Qutenza, Vanilloid

>  <Target> (359)
TRP Channel

>  <Form> (359)
free base

>  <CAS> (359)
404-86-4

>  <URL> (359)
http://selleckchem.com/products/capsaicin.html

$$$$
S4937 4'-Hydroxychalcone.cdx
csChFnd80/12052509052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    7.2689    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2689    3.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5114    1.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4818    4.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7280    2.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7100    3.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9281    4.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    1.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    3.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (360)
361

>  <Formula> (360)
C15H12O2

>  <MolWeight> (360)
224.25458

>  <Cat> (360)
S4937

>  <Name> (360)
4'-Hydroxychalcone

>  <Synonyms> (360)
P-Cinnamoylphenol

>  <Target> (360)
NF-¦ÊB

>  <Form> (360)
free base

>  <CAS> (360)
2657-25-2

>  <URL> (360)
http://selleckchem.com/products/hydroxychalcone.html

$$$$
S4982 2,2'5',2''-Terthiophene.cdx
csChFnd80/12052509052D

 15 17  0  0  0  0  0  0  0  0999 V2000
    3.6077    1.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2698    1.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4266    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397    3.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (361)
362

>  <Formula> (361)
C12H8S3

>  <MolWeight> (361)
248.38692

>  <Cat> (361)
S4982

>  <Name> (361)
2,2':5',2''-Terthiophene

>  <Synonyms> (361)
N/A

>  <Target> (361)
Others

>  <Form> (361)
free base

>  <CAS> (361)
1081-34-1

>  <URL> (361)
http://selleckchem.com/products/terthiophene.html

$$$$
S4983 Sorbic acid.cdx
csChFnd80/12052509052D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.8567    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0734    0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367    0.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2922    0.0302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723    2.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    0.6891    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
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (362)
363

>  <Formula> (362)
C6H8O2

>  <MolWeight> (362)
112.12652

>  <Cat> (362)
S4983

>  <Name> (362)
Sorbic acid

>  <Synonyms> (362)
2,4-Hexadienoic acid

>  <Target> (362)
Bacterial

>  <Form> (362)
free base

>  <CAS> (362)
110-44-1

>  <URL> (362)
http://selleckchem.com/products/sorbic-acid.html

$$$$
S3785 Notoginsenoside R1.cdx
csChFnd80/12052509052D

 68 74  0  0  0  0  0  0  0  0999 V2000
    6.9238    8.9622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (363)
364

>  <Formula> (363)
C47H80O18

>  <MolWeight> (363)
933.1273

>  <Cat> (363)
S3785

>  <Name> (363)
Notoginsenoside R1

>  <Synonyms> (363)
Sanchinoside R1, NG-R1, NGR1

>  <Target> (363)
Akt,ERK,PAI-1,PI3K

>  <Form> (363)
free base

>  <CAS> (363)
80418-24-2

>  <URL> (363)
http://selleckchem.com/products/notoginsenoside-r1.html

$$$$
S3952 3,4-Dihydroxybenzaldehyde.cdx
csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6376    3.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    4.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    3.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4760    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (364)
365

>  <Formula> (364)
C7H6O3

>  <MolWeight> (364)
138.12074

>  <Cat> (364)
S3952

>  <Name> (364)
3,4-Dihydroxybenzaldehyde

>  <Synonyms> (364)
protocatechuic aldehyde

>  <Target> (364)
Others

>  <Form> (364)
free base

>  <CAS> (364)
139-85-5

>  <URL> (364)
http://selleckchem.com/products/3-4-dihydroxybenzaldehyde.html

$$$$
S3969 Veratric acid.cdx
csChFnd80/12052509052D

 13 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (365)
366

>  <Formula> (365)
C9H10O4

>  <MolWeight> (365)
182.1733

>  <Cat> (365)
S3969

>  <Name> (365)
Veratric acid

>  <Synonyms> (365)
3,4-Dimethoxybenzoic acid

>  <Target> (365)
COX,Immunology & Inflammation related,Interleukins,PGES

>  <Form> (365)
free base

>  <CAS> (365)
93-07-2

>  <URL> (365)
http://selleckchem.com/products/veratric-acid.html

$$$$
S3970 Vindoline.cdx
csChFnd80/12052509052D

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M  END
>  <Mol_ID> (366)
367

>  <Formula> (366)
C25H32N2O6

>  <MolWeight> (366)
456.53138

>  <Cat> (366)
S3970

>  <Name> (366)
Vindoline

>  <Synonyms> (366)
N/A

>  <Target> (366)
Microtubule Associated

>  <Form> (366)
free base

>  <CAS> (366)
2182-14-1

>  <URL> (366)
http://selleckchem.com/products/vindoline.html

$$$$
spiramycin.cdx
csChFnd80/12052509052D

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M  END
>  <Mol_ID> (367)
368

>  <Formula> (367)
C43H74N2O14

>  <MolWeight> (367)
843.05266

>  <Cat> (367)
S4082

>  <Name> (367)
Spiramycin

>  <Synonyms> (367)
Formacidine

>  <Target> (367)
Antibiotics

>  <Form> (367)
free base

>  <CAS> (367)
8025-81-8

>  <URL> (367)
http://selleckchem.com/products/spiramycin.html

$$$$
Methyl-Hesperidin.cdx
csChFnd80/12052509052D

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 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
 39 44  1  0  0  0  0
M  END
>  <Mol_ID> (368)
369

>  <Formula> (368)
C29H36O15

>  <MolWeight> (368)
624.58714

>  <Cat> (368)
S2323

>  <Name> (368)
Methyl-Hesperidin

>  <Synonyms> (368)
N/A

>  <Target> (368)
Akt,PKC

>  <Form> (368)
free base

>  <CAS> (368)
11013-97-1

>  <URL> (368)
http://selleckchem.com/products/Methyl-Hesperidin.html

$$$$
Propranolol HCl.cdx
csChFnd80/12052509052D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8075    1.7063    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (369)
370

>  <Formula> (369)
C16H22ClNO2

>  <MolWeight> (369)
295.80438

>  <Cat> (369)
S4076

>  <Name> (369)
Propranolol HCl

>  <Synonyms> (369)
AY-64043, ICI-45520, NCS-91523

>  <Target> (369)
Adrenergic Receptor

>  <Form> (369)
Hydrochloride

>  <CAS> (369)
318-98-9

>  <URL> (369)
http://selleckchem.com/products/propranolol-hcl.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/12052509052D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (370)
371

>  <Formula> (370)
C15H14O6

>  <MolWeight> (370)
290.26806

>  <Cat> (370)
S4722

>  <Name> (370)
(+)-Catechin

>  <Synonyms> (370)
Cianidanol, Catechinic acid, Catechuic acid, Catechin

>  <Target> (370)
Antioxidant

>  <Form> (370)
free base

>  <CAS> (370)
154-23-4

>  <URL> (370)
http://selleckchem.com/products/catechin.html

$$$$
S3810 Scutellarin.cdx
csChFnd80/12052509052D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.5054    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5054    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    2.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    6.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    6.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    4.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    2.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    2.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3538    2.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    2.7969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5771    2.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    4.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4720    2.0961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5771    0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    4.8930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2423    2.7969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4401    0.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423    4.2112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4211    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    2.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124    7.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423    7.0273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 18 15  1  1  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  6  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (371)
372

>  <Formula> (371)
C21H18O12

>  <MolWeight> (371)
462.36042

>  <Cat> (371)
S3810

>  <Name> (371)
Scutellarin

>  <Synonyms> (371)
Breviscapine, Breviscapin, Scutellarein-7-glucuronide

>  <Target> (371)
Akt,NF-¦ÊB,STAT

>  <Form> (371)
free base

>  <CAS> (371)
27740-01-8

>  <URL> (371)
http://selleckchem.com/products/scutellarin.html

$$$$
Inulin.cdx
csChFnd80/12052509052D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.3929    8.7354    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7929    8.7354    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4929    9.9479    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7929   11.1603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929   11.1603    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6929    9.9479    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3929   12.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1847   13.2579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929   10.1354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6638    8.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929    7.3354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5075    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409    3.9813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.1584    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.6409    1.8269    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0409    1.8269    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4735    3.1584    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.6409    0.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735    1.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8409    0.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    2.6833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 23  1  0  0  0  0
A   24
?n?
M  END
>  <Mol_ID> (372)
373

>  <Formula> (372)
C12H22O11R

>  <MolWeight> (372)
342.29648

>  <Cat> (372)
S2609

>  <Name> (372)
Inulin

>  <Synonyms> (372)
N/A

>  <Target> (372)
Others

>  <Form> (372)
Free Base

>  <CAS> (372)
9005-80-5

>  <URL> (372)
http://selleckchem.com/products/inulin.html

$$$$
Embelin.cdx
csChFnd80/12052509052D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (373)
374

>  <Formula> (373)
C17H26O4

>  <MolWeight> (373)
294.38594

>  <Cat> (373)
S7025

>  <Name> (373)
Embelin

>  <Synonyms> (373)
Embelic Acid, NSC 91874

>  <Target> (373)
Antineoplastic and Immunosuppressive Antibiotics,IAP

>  <Form> (373)
free base

>  <CAS> (373)
550-24-3

>  <URL> (373)
http://selleckchem.com/products/embelin.html

$$$$
Oleuropein.cdx
csChFnd80/12052509052D

 39 41  0  0  0  0  0  0  0  0999 V2000
    0.0095    9.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163    8.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322    7.7522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4411    8.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    9.8581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2185   10.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522    4.1881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4590    2.7881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749    2.0940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8839    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8770    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6612    4.8940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2363    4.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    6.2940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    4.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817    0.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116   11.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164   12.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    7.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    8.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096   14.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754    9.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529    9.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897    9.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7935   11.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671   10.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4499    9.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6821    9.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8960    9.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1069    9.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1039   11.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8899   12.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6790   11.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3106   12.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3167    9.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0955    2.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453    5.5881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  7 13  1  0  0  0  0
 12 14  1  6  0  0  0
 11 15  1  1  0  0  0
  9 16  1  1  0  0  0
 16 17  1  0  0  0  0
  3 13  1  6  0  0  0
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  4 21  2  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
  5 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
 32 37  1  0  0  0  0
 10 38  1  6  0  0  0
  7 39  1  6  0  0  0
M  END
>  <Mol_ID> (374)
375

>  <Formula> (374)
C25H32O13

>  <MolWeight> (374)
540.51378

>  <Cat> (374)
S7867

>  <Name> (374)
Oleuropein

>  <Synonyms> (374)
N/A

>  <Target> (374)
Anti-infection,Apoptosis related,Aromatase,PPAR

>  <Form> (374)
free base

>  <CAS> (374)
32619-42-4

>  <URL> (374)
http://selleckchem.com/products/oleuropein.html

$$$$
S5148 2-Methylenebutyrolactone.cdx
csChFnd80/12052509052D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.3315    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    1.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (375)
376

>  <Formula> (375)
C5H6O2

>  <MolWeight> (375)
98.09994

>  <Cat> (375)
S5148

>  <Name> (375)
2-Methylenebutyrolactone

>  <Synonyms> (375)
Tulipalin A, MBL, ¦Á-methylene-¦Ã-butyrolactone

>  <Target> (375)
Others

>  <Form> (375)
free base

>  <CAS> (375)
547-65-9

>  <URL> (375)
http://selleckchem.com/products/2-methylenebutyrolactone.html

$$$$
S5120 Elemicin.cdx
csChFnd80/12052509052D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (376)
377

>  <Formula> (376)
C12H16O3

>  <MolWeight> (376)
208.25364

>  <Cat> (376)
S5120

>  <Name> (376)
Elemicin

>  <Synonyms> (376)
3,4,5-trimethoxyallylbenzene

>  <Target> (376)
SCD

>  <Form> (376)
free base

>  <CAS> (376)
487-11-6

>  <URL> (376)
http://selleckchem.com/products/elemicin.html

$$$$
S5121 Phytol.cdx
csChFnd80/12052509052D

 21 20  0  0  0  0  0  0  0  0999 V2000
   10.9119    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (377)
378

>  <Formula> (377)
C20H40O

>  <MolWeight> (377)
296.531

>  <Cat> (377)
S5121

>  <Name> (377)
Phytol

>  <Synonyms> (377)
Trans-Phytol

>  <Target> (377)
PPAR

>  <Form> (377)
free base

>  <CAS> (377)
150-86-7

>  <URL> (377)
http://selleckchem.com/products/phytol.html

$$$$
S5139 Methyl Dihydrojasmonate.cdx
csChFnd80/12052509052D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.7580    2.4144    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3263    3.7523    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4566    1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379    2.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505    4.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885    4.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8566    1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780    6.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    5.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587    2.4203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4621    5.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8735    7.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2357    7.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (378)
379

>  <Formula> (378)
C13H22O3

>  <MolWeight> (378)
226.31198

>  <Cat> (378)
S5139

>  <Name> (378)
Methyl Dihydrojasmonate

>  <Synonyms> (378)
Hedione, Kharismal

>  <Target> (378)
Others

>  <Form> (378)
free base

>  <CAS> (378)
24851-98-7

>  <URL> (378)
http://selleckchem.com/products/methyl-dihydrojasmonate.html

$$$$
S5138 Citral.cdx
csChFnd80/12052509052D

 12 11  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
>  <Mol_ID> (379)
380

>  <Formula> (379)
C10H16O

>  <MolWeight> (379)
152.23344

>  <Cat> (379)
S5138

>  <Name> (379)
Citral

>  <Synonyms> (379)
Geranialdehyde

>  <Target> (379)
Immunology & Inflammation related

>  <Form> (379)
free base

>  <CAS> (379)
5392-40-5

>  <URL> (379)
http://selleckchem.com/products/citral.html

$$$$
S3944 Valproic acid.cdx
csChFnd80/12052509052D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.1078    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    4.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (380)
381

>  <Formula> (380)
C8H16O2

>  <MolWeight> (380)
144.21144

>  <Cat> (380)
S3944

>  <Name> (380)
Valproic acid (VPA)

>  <Synonyms> (380)
2-Propylvaleric Acid, Valproate

>  <Target> (380)
Autophagy,HDAC,Mitophagy,Notch,PGC-1¦Á

>  <Form> (380)
free base

>  <CAS> (380)
99-66-1

>  <URL> (380)
http://selleckchem.com/products/valproic-acid.html

$$$$
S3756 Methyl salicylate.cdx
csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4046    2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6037    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    2.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868    0.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8161    2.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702    0.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    4.9155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    4.9194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (381)
382

>  <Formula> (381)
C8H8O3

>  <MolWeight> (381)
152.14732

>  <Cat> (381)
S3756

>  <Name> (381)
Methyl salicylate

>  <Synonyms> (381)
2-Carbomethoxyphenol, Betula oil, Gaultheria oil, Methyl 2-hydroxybenzoate, Natural wintergreen oil

>  <Target> (381)
TRP Channel

>  <Form> (381)
free base

>  <CAS> (381)
119-36-8

>  <URL> (381)
http://selleckchem.com/products/methyl-salicylate.html

$$$$
S3763 Cinnamaldehyde.cdx
csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (382)
383

>  <Formula> (382)
C9H8O

>  <MolWeight> (382)
132.15922

>  <Cat> (382)
S3763

>  <Name> (382)
Cinnamaldehyde

>  <Synonyms> (382)
N/A

>  <Target> (382)
TRP Channel

>  <Form> (382)
free base

>  <CAS> (382)
14371-10-9

>  <URL> (382)
http://selleckchem.com/products/cinnamaldehyde.html

$$$$
S5173 2'-Hydroxy-4'-methylacetophenone.cdx
csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6522    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4413    2.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8646    2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225    2.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0818    2.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8646    4.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (383)
384

>  <Formula> (383)
C9H10O2

>  <MolWeight> (383)
150.1745

>  <Cat> (383)
S5173

>  <Name> (383)
2'-Hydroxy-4'-methylacetophenone

>  <Synonyms> (383)
N/A

>  <Target> (383)
Others

>  <Form> (383)
free base

>  <CAS> (383)
6921-64-8

>  <URL> (383)
http://selleckchem.com/products/2-hydroxy-4-methylacetophenone.html

$$$$
S5101 Tabersonine hydrochloride.cdx
csChFnd80/12052509052D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.5423    4.3913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7963    5.1379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5423    3.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816    4.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098    5.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9750    4.4081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7797    6.5345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7629    2.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224    2.4158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816    3.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114    5.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5423    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9750    3.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    5.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1577    3.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9916    7.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7629    0.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114    2.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    6.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4620    4.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4712    0.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839    5.8379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0950    1.8533    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  6  0  0  0
  7 16  1  0  0  0  0
  7 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  2  0  0  0  0
 18 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
  2 26  1  6  0  0  0
M  END
>  <Mol_ID> (384)
385

>  <Formula> (384)
C21H25ClN2O2

>  <MolWeight> (384)
372.8884

>  <Cat> (384)
S5101

>  <Name> (384)
Tabersonine hydrochloride

>  <Synonyms> (384)
N/A

>  <Target> (384)
Beta Amyloid

>  <Form> (384)
hydrochloride

>  <CAS> (384)
29479-00-3

>  <URL> (384)
http://selleckchem.com/products/tabersonine-hydrochloride.html

$$$$
S3788 Carvacrol.cdx
csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    1.2125    0.0000 C   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
    2.8002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4248    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
    4.9002    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5  8  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (385)
386

>  <Formula> (385)
C10H14O

>  <MolWeight> (385)
150.21756

>  <Cat> (385)
S3788

>  <Name> (385)
Carvacrol

>  <Synonyms> (385)
cymophenol

>  <Target> (385)
AChR

>  <Form> (385)
free base

>  <CAS> (385)
499-75-2

>  <URL> (385)
http://selleckchem.com/products/carvacrol.html

$$$$
S3779 cis-Anethol.cdx
csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8516    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    2.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4898    2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (386)
387

>  <Formula> (386)
C10H12O

>  <MolWeight> (386)
148.20168

>  <Cat> (386)
S3779

>  <Name> (386)
cis-Anethole

>  <Synonyms> (386)
(Z)-Anethole, Cis-p-Propenylanisole, Cis-p-Anethole

>  <Target> (386)
Others

>  <Form> (386)
free base

>  <CAS> (386)
104-46-1

>  <URL> (386)
http://selleckchem.com/products/cis-anethole.html

$$$$
S3853 Perillyl alcohol.cdx
csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4227    2.0938    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4299    3.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    4.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8543    2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0718    4.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2842    3.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (387)
388

>  <Formula> (387)
C10H16O

>  <MolWeight> (387)
152.23344

>  <Cat> (387)
S3853

>  <Name> (387)
Perillyl alcohol

>  <Synonyms> (387)
Perilla alcohol, Isocarveol

>  <Target> (387)
Ras

>  <Form> (387)
free base

>  <CAS> (387)
536-59-4

>  <URL> (387)
http://selleckchem.com/products/perillyl-alcohol.html

$$$$
S3871 Muscone.cdx
csChFnd80/12052509052D

 17 17  0  0  0  0  0  0  0  0999 V2000
    5.2250    2.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1389    3.1270    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4454    2.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    2.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517    4.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6659    2.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4454    4.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938    3.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6659    0.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951    3.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4756    0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2552    0.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867    1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    0.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (388)
389

>  <Formula> (388)
C16H30O

>  <MolWeight> (388)
238.4088

>  <Cat> (388)
S3871

>  <Name> (388)
Muscone

>  <Synonyms> (388)
3-Methylcyclopentadecanone, Methylexaltone

>  <Target> (388)
Immunology & Inflammation related,Interleukins,NF-¦ÊB,NLRP3,TNF-alpha

>  <Form> (388)
free base

>  <CAS> (388)
541-91-3

>  <URL> (388)
http://selleckchem.com/products/muscone.html

$$$$
S3762 methylnonylketone.cdx
csChFnd80/12052509052D

 12 11  0  0  0  0  0  0  0  0999 V2000
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    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
   10.9119    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
   12.1244    0.0000    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
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (389)
390

>  <Formula> (389)
C11H22O

>  <MolWeight> (389)
170.29178

>  <Cat> (389)
S3762

>  <Name> (389)
Methylnonylketone

>  <Synonyms> (389)
2-Undecanone, IBI-246

>  <Target> (389)
Others

>  <Form> (389)
free base

>  <CAS> (389)
112-12-9

>  <URL> (389)
http://selleckchem.com/products/methylnonylketone.html

$$$$
S3893 Bornyl acetate.cdx
csChFnd80/12052509052D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4135    2.8407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0127    1.9180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6825    4.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581    3.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    1.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3335    2.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    2.1206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6052    5.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815    5.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3200    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6676    1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9590    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992    0.6804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (390)
391

>  <Formula> (390)
C12H20O2

>  <MolWeight> (390)
196.286

>  <Cat> (390)
S3893

>  <Name> (390)
Bornyl acetate

>  <Synonyms> (390)
Isobornyl acetate, Bornyl acetic ether, 2-Camphanol acetate

>  <Target> (390)
Immunology & Inflammation related

>  <Form> (390)
free base

>  <CAS> (390)
76-49-3

>  <URL> (390)
http://selleckchem.com/products/bornyl-acetate.html

$$$$
brefeldin A.cdx
csChFnd80/12052509052D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.5129    3.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606    3.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981    2.4930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2791    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861    1.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336    1.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0077    2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9344    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    4.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551    1.3981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4292    2.1606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3560    3.5587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1086    4.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7815    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5440    2.9724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6630    4.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129    0.5087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4292    4.9567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3284    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9421    3.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6482    0.7778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
  3 17  1  1  0  0  0
  5 18  2  0  0  0  0
 12 19  1  1  0  0  0
 10 20  1  6  0  0  0
 15 21  1  6  0  0  0
 11 22  1  6  0  0  0
M  END
>  <Mol_ID> (391)
392

>  <Formula> (391)
C16H24O4

>  <MolWeight> (391)
280.35936

>  <Cat> (391)
S7046

>  <Name> (391)
Brefeldin A

>  <Synonyms> (391)
BFA, Cyanein, Decumbin

>  <Target> (391)
Antibiotics,Apoptosis related,ATPase,Autophagy,CRISPR/Cas9,Mitophagy

>  <Form> (391)
free base

>  <CAS> (391)
20350-15-6

>  <URL> (391)
http://selleckchem.com/products/brefeldin-a.html

$$$$
Caffeic acid phenethyl ester(CAPE).cdx
csChFnd80/12052509052D

 21 22  0  0  0  0  0  0  0  0999 V2000
    7.2743    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5487    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5487    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
  4 11  2  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  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
 16 21  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (392)
393

>  <Formula> (392)
C17H16O4

>  <MolWeight> (392)
284.30654

>  <Cat> (392)
S7414

>  <Name> (392)
Caffeic Acid Phenethyl Ester

>  <Synonyms> (392)
CAPE, Phenylethyl Caffeate

>  <Target> (392)
NF-¦ÊB

>  <Form> (392)
free base

>  <CAS> (392)
104594-70-9

>  <URL> (392)
http://selleckchem.com/products/caffeic-acid-phenethyl-ester.html

$$$$
Anacardic Acid.cdx
csChFnd80/12052509052D

 25 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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (393)
394

>  <Formula> (393)
C22H36O3

>  <MolWeight> (393)
348.51944

>  <Cat> (393)
S7582

>  <Name> (393)
Anacardic Acid

>  <Synonyms> (393)
6-pentadecylsalicylic Acid

>  <Target> (393)
Epigenetic Reader Domain,Histone Acetyltransferase

>  <Form> (393)
free base

>  <CAS> (393)
16611-84-0

>  <URL> (393)
http://selleckchem.com/products/anacardic-acid.html

$$$$
Abscisic acid.cdx
csChFnd80/12052509052D

 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
    1.4349    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (394)
395

>  <Formula> (394)
C15H20O4

>  <MolWeight> (394)
264.3169

>  <Cat> (394)
S7594

>  <Name> (394)
Abscisic Acid (Dormin)

>  <Synonyms> (394)
Abscisin II

>  <Target> (394)
Others

>  <Form> (394)
free base

>  <CAS> (394)
21293-29-8

>  <URL> (394)
http://selleckchem.com/products/abscisic-acid-dormin.html

$$$$
Piperlongumine.cdx
csChFnd80/12052509052D

 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> (395)
396

>  <Formula> (395)
C17H19NO5

>  <MolWeight> (395)
317.33646

>  <Cat> (395)
S7551

>  <Name> (395)
Piperlongumine

>  <Synonyms> (395)
PPLGM, Piplartine

>  <Target> (395)
CRM1,ROS

>  <Form> (395)
free base

>  <CAS> (395)
20069-09-4

>  <URL> (395)
http://selleckchem.com/products/piperlongumine.html

$$$$
Licochalcone A.cdx
csChFnd80/12052509052D

 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> (396)
397

>  <Formula> (396)
C21H22O4

>  <MolWeight> (396)
338.39698

>  <Cat> (396)
S7828

>  <Name> (396)
Licochalcone A

>  <Synonyms> (396)
N/A

>  <Target> (396)
Estrogen/progestogen Receptor

>  <Form> (396)
free base

>  <CAS> (396)
58749-22-7

>  <URL> (396)
http://selleckchem.com/products/licochalcone-a.html

$$$$
S4600 Benzyl alcohol.cdx
csChFnd80/12052509052D

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    4.8846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (397)
398

>  <Formula> (397)
C7H8O

>  <MolWeight> (397)
108.13782

>  <Cat> (397)
S4600

>  <Name> (397)
Benzyl alcohol

>  <Synonyms> (397)
Phenylmethanol, Benzenemethanol, Phenylcarbinol, Benzoyl alcohol

>  <Target> (397)
Others

>  <Form> (397)
free base

>  <CAS> (397)
100-51-6

>  <URL> (397)
http://selleckchem.com/products/benzyl-alcohol.html

$$$$
S4599 Benzyl benzoate.cdx
csChFnd80/12052509052D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (398)
399

>  <Formula> (398)
C14H12O2

>  <MolWeight> (398)
212.24388

>  <Cat> (398)
S4599

>  <Name> (398)
Benzyl benzoate

>  <Synonyms> (398)
Ascabiol, Novoscabin, Scabitox, Benzoic acid benzyl ester

>  <Target> (398)
Parasite

>  <Form> (398)
free base

>  <CAS> (398)
120-51-4

>  <URL> (398)
http://selleckchem.com/products/benzyl-benzoate.html

$$$$
S4690 Vitamin E.cdx
csChFnd80/12052509052D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.6403    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    2.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2161    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6854    1.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    2.1347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1058    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3525    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5292    1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    2.2144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9535    1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2022    2.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    1.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    2.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8024    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    3.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0592    3.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 11  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  7 31  1  1  0  0  0
M  END
>  <Mol_ID> (399)
400

>  <Formula> (399)
C29H50O2

>  <MolWeight> (399)
430.7061

>  <Cat> (399)
S4686

>  <Name> (399)
Vitamin E

>  <Synonyms> (399)
Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (399)
COX,VEGFR

>  <Form> (399)
free base

>  <CAS> (399)
59-02-9

>  <URL> (399)
http://selleckchem.com/products/vitamin-e.html

$$$$
S4706 Eugenol.cdx
csChFnd80/12052509052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    6.0462    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8285    1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422    3.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2587    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6382    2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2546    4.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2587    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <Mol_ID> (400)
401

>  <Formula> (400)
C10H12O2

>  <MolWeight> (400)
164.20108

>  <Cat> (400)
S4706

>  <Name> (400)
Eugenol

>  <Synonyms> (400)
4-Allyl-2-methoxyphenol, 4-Allylguaiacol, Eugenic acid, Allylguaiacol

>  <Target> (400)
Immunology & Inflammation related

>  <Form> (400)
Free Base

>  <CAS> (400)
97-53-0

>  <URL> (400)
http://selleckchem.com/products/eugenol.html

$$$$
S4707 Oleic Acid.cdx
csChFnd80/12052509052D

 20 19  0  0  0  0  0  0  0  0999 V2000
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (401)
402

>  <Formula> (401)
C18H34O2

>  <MolWeight> (401)
282.46136

>  <Cat> (401)
S4707

>  <Name> (401)
Oleic Acid

>  <Synonyms> (401)
Oleate, 9-Octadecenoic Acid, Elaidoic acid

>  <Target> (401)
ATPase

>  <Form> (401)
Free Base

>  <CAS> (401)
112-80-1

>  <URL> (401)
http://selleckchem.com/products/oleic-acid.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/12052509052D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (402)
403

>  <Formula> (402)
C15H14O6

>  <MolWeight> (402)
290.26806

>  <Cat> (402)
S3974

>  <Name> (402)
(+)-Catechin hydrate

>  <Synonyms> (402)
N/A

>  <Target> (402)
COX

>  <Form> (402)
hydrate

>  <CAS> (402)
225937-10-0

>  <URL> (402)
http://selleckchem.com/products/catechin-hydrate.html

$$$$
S3703 Phenethyl alcohol.cdx
csChFnd80/12052509052D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (403)
404

>  <Formula> (403)
C8H10O

>  <MolWeight> (403)
122.1644

>  <Cat> (403)
S3703

>  <Name> (403)
Phenethyl alcohol

>  <Synonyms> (403)
2-phenylethanol, 2-Phenylethyl alcohol, Benzeneethanol, Phenylethanol

>  <Target> (403)
Bacterial

>  <Form> (403)
free base

>  <CAS> (403)
60-12-8

>  <URL> (403)
http://selleckchem.com/products/phenethyl-alcohol.html

$$$$
S3806 Angelic anhydride.cdx
csChFnd80/12052509052D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4284    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    1.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    3.4596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    1.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    3.4596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2657    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2657    3.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (404)
405

>  <Formula> (404)
C10H14O3

>  <MolWeight> (404)
182.21636

>  <Cat> (404)
S3806

>  <Name> (404)
Angelic anhydride

>  <Synonyms> (404)
2-Methylisocrotonic Anhydride, (Z)-2-Methylbut-2-enoic anhydride

>  <Target> (404)
Others

>  <Form> (404)
free base

>  <CAS> (404)
94487-74-8

>  <URL> (404)
http://selleckchem.com/products/angelic-anhydride.html

$$$$
S5108 Tylosin.cdx
csChFnd80/12052509052D

 64 67  0  0  0  0  0  0  0  0999 V2000
   16.1347    8.0947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3658    6.4042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5464    7.8037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4237    8.6384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6372   11.1621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4319   11.8722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6372    9.7559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9551    6.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3003    9.7201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5271    9.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8301    2.2466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4319    9.0672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195   11.1621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3108    4.1633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0952    9.0456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6847    7.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0163    3.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4204    3.3234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0769    5.8607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4580    6.9580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9414    1.3838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8899    6.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    9.7559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   19.4783    5.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2371    1.9301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4796    9.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3003   11.0902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.9330   13.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1166   11.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9330   15.3516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6014   10.0446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567   11.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7753   13.8738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319   13.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3082    0.9365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3218    6.9580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5629   13.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5305    2.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9042    9.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 34  1  0  0  0  0
 36 39  1  0  0  0  0
 59 37  1  0  0  0  0
 60 37  1  0  0  0  0
 38 61  1  6  0  0  0
 62 43  1  0  0  0  0
 44 50  2  0  0  0  0
 63 45  1  0  0  0  0
 50 53  1  0  0  0  0
 64 57  1  0  0  0  0
M  END
>  <Mol_ID> (405)
406

>  <Formula> (405)
C46H77NO17

>  <MolWeight> (405)
916.10008

>  <Cat> (405)
S5108

>  <Name> (405)
Tylosin

>  <Synonyms> (405)
Fradizine, Tylocine, Tylosine, Tylosin A

>  <Target> (405)
Antibiotics

>  <Form> (405)
free base

>  <CAS> (405)
1401-69-0

>  <URL> (405)
http://selleckchem.com/products/tylosin.html

$$$$
S5143 Citropten.cdx
csChFnd80/12052509052D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    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
    8.4870    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  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (406)
407

>  <Formula> (406)
C11H10O4

>  <MolWeight> (406)
206.1947

>  <Cat> (406)
S5143

>  <Name> (406)
Citropten

>  <Synonyms> (406)
5,7-Dimethoxycoumarin, Citroptene, Limettin, Limetin

>  <Target> (406)
Others

>  <Form> (406)
free base

>  <CAS> (406)
487-06-9

>  <URL> (406)
http://selleckchem.com/products/citropten.html

$$$$
S5144 Neferine.cdx
csChFnd80/12052509052D

 46 51  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    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
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  2  0  0  0  0
 26 30  1  0  0  0  0
 28 31  1  0  0  0  0
 32 29  1  6  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 36 41  2  0  0  0  0
 37 40  1  0  0  0  0
 39 42  2  0  0  0  0
 41 43  1  0  0  0  0
 41 42  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END
>  <Mol_ID> (407)
408

>  <Formula> (407)
C38H44N2O6

>  <MolWeight> (407)
624.76576

>  <Cat> (407)
S5144

>  <Name> (407)
Neferine

>  <Synonyms> (407)
(R)-1,2-Dimethoxyaporphine

>  <Target> (407)
Akt,Apoptosis related,Autophagy,HIV,NF-¦ÊB,Nrf2

>  <Form> (407)
free base

>  <CAS> (407)
2292-16-2

>  <URL> (407)
http://selleckchem.com/products/neferine.html

$$$$
S5145 Protoporphyrin IX.cdx
csChFnd80/12052509052D

 42 46  0  0  0  0  0  0  0  0999 V2000
    4.6693    8.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6990    7.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0346    6.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7815    7.9688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9807    9.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5566   10.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0072   11.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2175   10.4626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4334   11.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8851   12.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4892   12.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8731   10.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4789    9.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7162    8.0181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5057    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8069    7.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7896    8.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9465    5.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5102    4.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3102    5.5078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1236    4.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6650    3.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0525    3.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6418    5.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6389   13.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7053   13.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0003   13.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5257    9.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5955    6.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495    6.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460    6.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884    4.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9187    2.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5568    2.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8105    1.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.2926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4261    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8512    2.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9473    6.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9473    5.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9004    9.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 19  2  0  0  0  0
  3 24  2  0  0  0  0
 24 21  1  0  0  0  0
 11 26  1  0  0  0  0
 25 10  1  0  0  0  0
 25 27  2  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 22 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 23 39  1  0  0  0  0
 16 40  1  0  0  0  0
 40 41  2  0  0  0  0
 17 42  1  0  0  0  0
M  END
>  <Mol_ID> (408)
409

>  <Formula> (408)
C34H34N4O4

>  <MolWeight> (408)
562.65816

>  <Cat> (408)
S5145

>  <Name> (408)
Protoporphyrin IX

>  <Synonyms> (408)
PPIX

>  <Target> (408)
Others

>  <Form> (408)
free base

>  <CAS> (408)
553-12-8

>  <URL> (408)
http://selleckchem.com/products/protoporphyrin-ix.html

$$$$
S5157 Thymol.cdx
csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (409)
410

>  <Formula> (409)
C10H14O

>  <MolWeight> (409)
150.21756

>  <Cat> (409)
S5157

>  <Name> (409)
Thymol

>  <Synonyms> (409)
2-isopropyl-5-methylphenol, IPMP

>  <Target> (409)
Immunology & Inflammation related

>  <Form> (409)
free base

>  <CAS> (409)
89-83-8

>  <URL> (409)
http://selleckchem.com/products/thymol.html

$$$$
S4788 L-¦Á-Phosphatidylcholine.cdx
csChFnd80/12052509052D

 23 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    6.4426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    7.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.1426    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    7.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    5.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    8.3551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.8426    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4426    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5870    5.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2870    4.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6870    4.7178    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.6870    3.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0870    4.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6870    6.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0426    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739    0.0000    0.0000 L   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  7 21  2  0  0  0  0
  7 22  1  0  0  0  0
A   13
R
A   22
R'
A   23
R,R' = fatty acid residues
M  END
>  <Mol_ID> (410)
411

>  <Formula> (410)
C10H18LNO8PR2

>  <MolWeight> (410)
311.225581

>  <Cat> (410)
S4788

>  <Name> (410)
L-¦Á-Phosphatidylcholine

>  <Synonyms> (410)
N/A

>  <Target> (410)
Others

>  <Form> (410)
Phospholipids 

>  <CAS> (410)
8002-43-5

>  <URL> (410)
http://selleckchem.com/products/l-alpha-phosphatidylcholine.html

$$$$
S5167 Benzyl cinnamate.cdx
csChFnd80/12052509052D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4630    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6751    2.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    2.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4553    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860    2.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0085    2.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987    2.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3105    2.1117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987    4.2113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5228    2.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7349    2.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7490    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9678    2.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9960    0.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1901    2.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043    0.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 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
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (411)
412

>  <Formula> (411)
C16H14O2

>  <MolWeight> (411)
238.28116

>  <Cat> (411)
S5167

>  <Name> (411)
Benzyl cinnamate

>  <Synonyms> (411)
Cinnamein, Benzylcinnamoate, Benzyl 3-phenylpropenoate, Cinnamic acid benzyl ester

>  <Target> (411)
Others

>  <Form> (411)
free base

>  <CAS> (411)
103-41-3

>  <URL> (411)
http://selleckchem.com/products/benzyl-cinnamate.html

$$$$
S5168 Anthraquinone.cdx
csChFnd80/12052509052D

 16 18  0  0  0  0  0  0  0  0999 V2000
    2.4401    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    3.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    4.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    4.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736    3.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    5.5457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0903    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0903    4.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    3.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (412)
413

>  <Formula> (412)
C14H8O2

>  <MolWeight> (412)
208.21212

>  <Cat> (412)
S5168

>  <Name> (412)
Anthraquinone

>  <Synonyms> (412)
Anthradione, anthracenedione, dioxoanthracene

>  <Target> (412)
Others

>  <Form> (412)
free base

>  <CAS> (412)
84-65-1

>  <URL> (412)
http://selleckchem.com/products/anthraquinone.html

$$$$
S5174 Kojic acid.cdx
csChFnd80/12052509052D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4228    0.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    4.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599    0.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (413)
414

>  <Formula> (413)
C6H6O4

>  <MolWeight> (413)
142.10944

>  <Cat> (413)
S5174

>  <Name> (413)
Kojic acid

>  <Synonyms> (413)
N/A

>  <Target> (413)
Fungal,Tyrosinase

>  <Form> (413)
free base

>  <CAS> (413)
501-30-4

>  <URL> (413)
http://selleckchem.com/products/kojic-acid.html

$$$$
S5110 Safflower Yellow.cdx
csChFnd80/12052509052D

 67 72  0  0  0  0  0  0  0  0999 V2000
   13.8820    8.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4164    9.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8820    7.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0930    9.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9306    8.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0930    6.6123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9355    6.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3041    8.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0930   10.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9306    7.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7193    9.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3041    7.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3909    5.4012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5255    9.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7193    6.6226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4983    8.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7193   10.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1609    4.8521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7365    8.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5255   10.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4983    7.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4113    5.4113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2871    9.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4594    3.6315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5612    4.8525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.9477    9.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2871    6.6226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5450    4.7006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0761    8.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2871   10.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1635    2.4190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2653    3.6400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2657    6.0590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1691    8.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2426    3.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1632    4.7006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8547    9.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5692    2.4274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4672    1.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6653    3.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1691    7.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3801    9.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5384    2.2726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4815    3.5199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4491    5.9374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435    8.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2675    1.2067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3801    6.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5911    8.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1111    2.2726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2198    1.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0448    3.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435    7.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325    9.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5911    7.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4345    1.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5726    1.0923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325    6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214    8.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8023    6.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214    7.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7042    7.3147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9207    6.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1676    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8974    4.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8609    6.0646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  6  0  0  0
  8 14  1  0  0  0  0
  8 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  6  0  0  0
 16 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  2  0  0  0  0
 23 29  1  0  0  0  0
 23 30  2  0  0  0  0
 24 31  1  0  0  0  0
 25 32  1  0  0  0  0
 25 33  1  6  0  0  0
 26 34  1  0  0  0  0
 28 35  1  0  0  0  0
 28 36  1  0  0  0  0
 29 37  2  0  0  0  0
 31 38  1  0  0  0  0
 31 39  1  1  0  0  0
 32 40  1  1  0  0  0
 32 38  1  0  0  0  0
 34 41  2  0  0  0  0
 34 42  1  0  0  0  0
 35 43  1  0  0  0  0
 36 44  1  0  0  0  0
 36 45  1  1  0  0  0
 37 46  1  0  0  0  0
 38 47  1  6  0  0  0
 41 48  1  0  0  0  0
 42 49  2  0  0  0  0
 43 50  1  0  0  0  0
 43 51  1  6  0  0  0
 44 52  1  6  0  0  0
 44 50  1  0  0  0  0
 46 53  2  0  0  0  0
 46 54  1  0  0  0  0
 48 55  2  0  0  0  0
 49 55  1  0  0  0  0
 50 56  1  1  0  0  0
 51 57  1  0  0  0  0
 53 58  1  0  0  0  0
 54 59  2  0  0  0  0
 55 60  1  0  0  0  0
 58 61  2  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 21 16  2  0  0  0  0
 10  5  2  0  0  0  0
 11 17  2  0  0  0  0
 11  5  1  0  0  0  0
 21 27  1  0  0  0  0
 15 28  1  0  0  0  0
  6 18  1  0  0  0  0
 12 63  1  0  0  0  0
 10 64  1  0  0  0  0
 39 65  1  0  0  0  0
 28 66  1  1  0  0  0
 18 67  1  6  0  0  0
M  END
>  <Mol_ID> (414)
415

>  <Formula> (414)
C43H42O22

>  <MolWeight> (414)
910.78038

>  <Cat> (414)
S5110

>  <Name> (414)
Safflower Yellow

>  <Synonyms> (414)
Safflor Yellow

>  <Target> (414)
Dyes

>  <Form> (414)
free base

>  <CAS> (414)
36338-96-2

>  <URL> (414)
http://selleckchem.com/products/safflower-yellow.html

$$$$
S5113 Propyl gallate.cdx
csChFnd80/12052509052D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6298    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176    1.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    3.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    3.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    5.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651    1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4745    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6881    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (415)
416

>  <Formula> (415)
C10H12O5

>  <MolWeight> (415)
212.19928

>  <Cat> (415)
S5113

>  <Name> (415)
Propyl gallate

>  <Synonyms> (415)
Gallic acid propyl esterZ, n-Propyl gallate

>  <Target> (415)
PPAR

>  <Form> (415)
free base

>  <CAS> (415)
121-79-9

>  <URL> (415)
http://selleckchem.com/products/propyl-gallate.html

$$$$
S5162 Isovanillic acid.cdx
csChFnd80/12052509052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8343    3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0468    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    3.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2562    3.5123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0468    5.6133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    1.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (416)
417

>  <Formula> (416)
C8H8O4

>  <MolWeight> (416)
168.14672

>  <Cat> (416)
S5162

>  <Name> (416)
Isovanillic acid

>  <Synonyms> (416)
Acide isovanillique, 3-Hydroxyanisic acid, 3-Hydroxy-p-anisic acid

>  <Target> (416)
Immunology & Inflammation related

>  <Form> (416)
free base

>  <CAS> (416)
645-08-9

>  <URL> (416)
http://selleckchem.com/products/isovanillic-acid.html

$$$$
S5163 7-Methoxycoumarin.cdx
csChFnd80/12052509052D

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0710    2.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2837    0.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2978    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5024    0.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 10  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (417)
418

>  <Formula> (417)
C10H8O3

>  <MolWeight> (417)
176.16872

>  <Cat> (417)
S5163

>  <Name> (417)
7-Methoxycoumarin

>  <Synonyms> (417)
Herniarin, Herniarine

>  <Target> (417)
Others

>  <Form> (417)
free base

>  <CAS> (417)
531-59-9

>  <URL> (417)
http://selleckchem.com/products/7-methoxycoumarin.html

$$$$
S5122 Abietic Acid.cdx
csChFnd80/12052509052D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.1023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4284    4.5023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2107    2.4053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6355    2.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    5.1993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2177    5.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7515    1.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033    1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    4.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    6.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    4.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1402    0.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674    5.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8603    7.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709    6.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    7.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4958    6.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    8.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    3.7993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    5.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
 10 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  5 22  1  6  0  0  0
  1 23  1  6  0  0  0
  2 24  1  1  0  0  0
M  END
>  <Mol_ID> (418)
419

>  <Formula> (418)
C20H30O2

>  <MolWeight> (418)
302.451

>  <Cat> (418)
S5122

>  <Name> (418)
Abietic Acid

>  <Synonyms> (418)
Sylvic acid, Abietate, L-Abietic acid, Rosin Acid

>  <Target> (418)
Lipoxygenase

>  <Form> (418)
free base

>  <CAS> (418)
514-10-3

>  <URL> (418)
http://selleckchem.com/products/abietic-acid.html

$$$$
S5134 D(-)-Arabinose.cdx
csChFnd80/12052509052D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6383    2.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2182    3.5050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4338    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6422    3.4966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    4.2050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  1  0  0  0
  3  4  1  0  0  0  0
  3  8  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (419)
420

>  <Formula> (419)
C5H10O5

>  <MolWeight> (419)
150.1299

>  <Cat> (419)
S5134

>  <Name> (419)
D(-)-Arabinose

>  <Synonyms> (419)
D-arabinose

>  <Target> (419)
Others

>  <Form> (419)
free base

>  <CAS> (419)
28697-53-2

>  <URL> (419)
http://selleckchem.com/products/d-arabinose.html

$$$$
S5135 Hydroferulic acid.cdx
csChFnd80/12052509052D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6383    4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    4.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    4.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    4.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4882    4.1988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    6.2987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
>  <Mol_ID> (420)
421

>  <Formula> (420)
C10H12O4

>  <MolWeight> (420)
196.19988

>  <Cat> (420)
S5135

>  <Name> (420)
Hydroferulic acid

>  <Synonyms> (420)
Dihydroferulic acid, Dihydroconiferylic acid

>  <Target> (420)
Others

>  <Form> (420)
free base

>  <CAS> (420)
1135-23-5

>  <URL> (420)
http://selleckchem.com/products/hydroferulic-acid.html

$$$$
S5049 Thiocolchicoside.cdx
csChFnd80/12052509052D

 39 42  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692    8.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    8.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7617    9.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692    5.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3415    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8286    9.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692   11.0956    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    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    5.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7415    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8286   10.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341   11.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0900   11.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0456   12.7720    0.0000 S   0  0  0  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
   11.3834   13.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  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
    4.8497    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4415    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7415    4.5751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8415    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 37  1  0  0  0  0
  9 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  1  0  0  0
 11 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 36  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  2  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 23 20  1  1  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
 27 38  1  1  0  0  0
 28 31  1  1  0  0  0
 28 30  1  0  0  0  0
 30 32  1  6  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (421)
422

>  <Formula> (421)
C27H33NO10S

>  <MolWeight> (421)
563.61662

>  <Cat> (421)
S5049

>  <Name> (421)
Thiocolchicoside

>  <Synonyms> (421)
Thiocolchicine 2-glucoside analog, Coltramyl

>  <Target> (421)
GABA Receptor

>  <Form> (421)
Phenolic glycosides

>  <CAS> (421)
602-41-5

>  <URL> (421)
http://selleckchem.com/products/thiocolchicoside.html

$$$$
S5086 p-Anisaldehyde.cdx
csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8879    1.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    2.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764    2.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0882    1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    0.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883    1.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9761    2.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9970    0.0717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  4  7  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (422)
423

>  <Formula> (422)
C8H8O2

>  <MolWeight> (422)
136.14792

>  <Cat> (422)
S5086

>  <Name> (422)
p-Anisaldehyde

>  <Synonyms> (422)
4-Methoxybenzaldehyde, Anisaldehyde, Anisic aldehyde, P-Methoxybenzaldehyde, 4-Anisaldehyde

>  <Target> (422)
Fungal

>  <Form> (422)
free base

>  <CAS> (422)
123-11-5

>  <URL> (422)
http://selleckchem.com/products/p-anisaldehyde.html

$$$$
S5089 4-Isopropylbenzaldehyde.cdx
csChFnd80/12052509052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2368    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198    2.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    4.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0159    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0253    0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    4.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    6.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    6.9990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (423)
424

>  <Formula> (423)
C10H12O

>  <MolWeight> (423)
148.20168

>  <Cat> (423)
S5089

>  <Name> (423)
4-Isopropylbenzaldehyde

>  <Synonyms> (423)
Cuminaldehyde, Cuminic aldehyde, Cuminal

>  <Target> (423)
Others

>  <Form> (423)
free base

>  <CAS> (423)
122-03-2

>  <URL> (423)
http://selleckchem.com/products/4-isopropylbenzaldehyde.html

$$$$
S5090 4-Isopropylbenzyl Alcohol.cdx
csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1625    1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8645    2.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546    0.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2623    2.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2521    0.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269    2.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9634    1.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3633    1.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9989    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (424)
425

>  <Formula> (424)
C10H14O

>  <MolWeight> (424)
150.21756

>  <Cat> (424)
S5090

>  <Name> (424)
4-Isopropylbenzyl Alcohol

>  <Synonyms> (424)
Cumic alcohol, Cuminyl alcohol, Cuminic alcohol

>  <Target> (424)
Others

>  <Form> (424)
free base

>  <CAS> (424)
536-60-7

>  <URL> (424)
http://selleckchem.com/products/4-isopropylbenzyl-alcohol.html

$$$$
S5091 Geranyl acetate.cdx
csChFnd80/12052509052D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.0624    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4875    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.0999    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
   12.1249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
>  <Mol_ID> (425)
426

>  <Formula> (425)
C12H20O2

>  <MolWeight> (425)
196.286

>  <Cat> (425)
S5091

>  <Name> (425)
Geranyl acetate

>  <Synonyms> (425)
Geraniol acetate, Geranyl ethanoate

>  <Target> (425)
Others

>  <Form> (425)
free base

>  <CAS> (425)
105-87-3

>  <URL> (425)
http://selleckchem.com/products/geranyl-acetate.html

$$$$
S5045 Nomilin.cdx
csChFnd80/12052509052D

 39 44  0  0  0  0  0  0  0  0999 V2000
    8.1413    4.3026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9215    3.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1413    5.7122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3566    3.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1413    2.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    4.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    2.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5763    4.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3566    6.4072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9215    6.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1413    7.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5765    4.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    3.6319    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7113    5.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    1.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1851    1.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3566    7.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5765    5.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8305    3.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    2.2223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4073    4.5020    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7147    5.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2727    8.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5085    8.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4073    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329    5.8434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    9.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0953    9.9263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    1.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145    2.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123    6.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145    6.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428    8.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    2.9173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9967    0.9148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0449    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  6  0  0  0
  4 12  1  0  0  0  0
  4  5  1  1  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 36  1  6  0  0  0
  7 15  1  0  0  0  0
  7 16  2  0  0  0  0
  9 17  1  6  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 12 19  2  0  0  0  0
 12 18  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  1  0  0  0
 15 20  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  2  0  0  0  0
 20 25  1  0  0  0  0
 20 37  1  6  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 23 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
>  <Mol_ID> (426)
427

>  <Formula> (426)
C28H34O9

>  <MolWeight> (426)
514.56416

>  <Cat> (426)
S5045

>  <Name> (426)
Nomilin

>  <Synonyms> (426)
N/A

>  <Target> (426)
Apoptosis related

>  <Form> (426)
free base

>  <CAS> (426)
1063-77-0

>  <URL> (426)
http://selleckchem.com/products/nomilin.html

$$$$
S4862 Squalene.cdx
csChFnd80/12052509052D

 30 29  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (427)
428

>  <Formula> (427)
C30H50

>  <MolWeight> (427)
410.718

>  <Cat> (427)
S4862

>  <Name> (427)
Squalene

>  <Synonyms> (427)
Spinacene, Supraene, trans-Squalene

>  <Target> (427)
Fungal

>  <Form> (427)
free base

>  <CAS> (427)
111-02-4

>  <URL> (427)
http://selleckchem.com/products/squalene.html

$$$$
S4941 Farnesol.cdx
csChFnd80/12052509052D

 16 15  0  0  0  0  0  0  0  0999 V2000
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 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
   14.5492    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (428)
429

>  <Formula> (428)
C15H26O

>  <MolWeight> (428)
222.36634

>  <Cat> (428)
S4941

>  <Name> (428)
Farnesol

>  <Synonyms> (428)
N/A

>  <Target> (428)
Antibiotics

>  <Form> (428)
free base

>  <CAS> (428)
4602-84-0

>  <URL> (428)
http://selleckchem.com/products/farnesol.html

$$$$
S4949 Nonanoic acid.cdx
csChFnd80/12052509052D

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 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
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   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
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (429)
430

>  <Formula> (429)
C9H18O2

>  <MolWeight> (429)
158.23802

>  <Cat> (429)
s4949

>  <Name> (429)
Nonanoic acid

>  <Synonyms> (429)
Pelargonic acid, Nonoic acid

>  <Target> (429)
Others

>  <Form> (429)
free base

>  <CAS> (429)
112-05-0

>  <URL> (429)
http://selleckchem.com/products/nonanoic-acid.html

$$$$
S4957 Linalool.cdx
csChFnd80/12052509052D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    0.1876    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
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (430)
431

>  <Formula> (430)
C10H18O

>  <MolWeight> (430)
154.24932

>  <Cat> (430)
S4957

>  <Name> (430)
Linalool

>  <Synonyms> (430)
Phantol

>  <Target> (430)
NMDAR

>  <Form> (430)
free base

>  <CAS> (430)
78-70-6

>  <URL> (430)
http://selleckchem.com/products/linalool.html

$$$$
S4960 Jasmone.cdx
csChFnd80/12052509052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (431)
432

>  <Formula> (431)
C11H16O

>  <MolWeight> (431)
164.24414

>  <Cat> (431)
S4960

>  <Name> (431)
Jasmone

>  <Synonyms> (431)
N/A

>  <Target> (431)
Others

>  <Form> (431)
Ketones

>  <CAS> (431)
488-10-8

>  <URL> (431)
http://selleckchem.com/products/jasmone.html

$$$$
S4970 Nerol.cdx
csChFnd80/12052509052D

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (432)
433

>  <Formula> (432)
C10H18O

>  <MolWeight> (432)
154.24932

>  <Cat> (432)
S4970

>  <Name> (432)
Nerol

>  <Synonyms> (432)
Cis-Geraniol, Neryl alcohol

>  <Target> (432)
Fungal,ROS

>  <Form> (432)
free base

>  <CAS> (432)
106-25-2

>  <URL> (432)
http://selleckchem.com/products/nerol.html

$$$$

csChFnd80/12052509052D

  1  0  0  0  0  0  0  0  0  0999 V2000
    0.2500   -9.3000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (433)
434

>  <Formula> (433)
R

>  <Cat> (433)
S4820

>  <Name> (433)
Diastase

>  <Synonyms> (433)
N/A

>  <Target> (433)
Others

>  <CAS> (433)
9000-92-4

>  <URL> (433)
http://selleckchem.com/products/diastase.html

$$$$
S5306 Forchlorfenuron.cdx
csChFnd80/12052509052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.0621    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  4  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
>  <Mol_ID> (434)
435

>  <Formula> (434)
C12H10ClN3O

>  <MolWeight> (434)
247.6803

>  <Cat> (434)
S5306

>  <Name> (434)
Forchlorfenuron (CPPU)

>  <Synonyms> (434)
KT-30

>  <Target> (434)
Others

>  <Form> (434)
free base

>  <CAS> (434)
68157-60-8

>  <URL> (434)
http://selleckchem.com/products/forchlorfenuron.html

$$$$
S5318 Acacetin.cdx
csChFnd80/12052509052D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6500    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8679    4.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    4.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0822    2.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    0.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285    2.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793    3.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2917    4.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2835    5.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925    6.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7138    4.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7193    5.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9318    6.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1470    5.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (435)
436

>  <Formula> (435)
C16H12O5

>  <MolWeight> (435)
284.26348

>  <Cat> (435)
S5318

>  <Name> (435)
Acacetin

>  <Synonyms> (435)
Linarigenin, 5,7-dihydroxy-4'-methoxyflavone, 4'-Methoxyapigenin

>  <Target> (435)
Immunology & Inflammation related

>  <Form> (435)
free base

>  <CAS> (435)
480-44-4

>  <URL> (435)
http://selleckchem.com/products/acacetin.html

$$$$
S5339 4-Allylanisole.cdx
csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6291    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206    2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459    0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    2.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0574    0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488    2.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2596    2.8189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4722    2.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (436)
437

>  <Formula> (436)
C10H12O

>  <MolWeight> (436)
148.20168

>  <Cat> (436)
S5339

>  <Name> (436)
4-Allylanisole

>  <Synonyms> (436)
Estragole, p-Allylanisole, Methyl chavicol

>  <Target> (436)
Others

>  <Form> (436)
free base

>  <CAS> (436)
140-67-0

>  <URL> (436)
http://selleckchem.com/products/4-allylanisole.html

$$$$
S5342 Dihydrojasmone.cdx
csChFnd80/12052509052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.1539    2.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3261    3.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3521    1.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    2.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380    4.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    1.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8110    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2595    3.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6536    3.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3551    4.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7536    4.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (437)
438

>  <Formula> (437)
C11H18O

>  <MolWeight> (437)
166.26002

>  <Cat> (437)
S5342

>  <Name> (437)
Dihydrojasmone

>  <Synonyms> (437)
N/A

>  <Target> (437)
Others

>  <Form> (437)
free base

>  <CAS> (437)
1128-08-1

>  <URL> (437)
http://selleckchem.com/products/dihydrojasmone.html

$$$$
S5343 Vanillic acid.cdx
csChFnd80/12052509052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4183    2.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    2.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    2.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140    0.6931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    4.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    4.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    4.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368    4.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0337    4.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361    6.2820    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> (438)
439

>  <Formula> (438)
C8H8O4

>  <MolWeight> (438)
168.14672

>  <Cat> (438)
S5343

>  <Name> (438)
Vanillic acid

>  <Synonyms> (438)
4-hydroxy-3-methoxybenzoic acid

>  <Target> (438)
NF-¦ÊB

>  <Form> (438)
free base

>  <CAS> (438)
121-34-6

>  <URL> (438)
http://selleckchem.com/products/vanillic-acid.html

$$$$
S5345 Nerolidol.cdx
csChFnd80/12052509052D

 16 15  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.9000    0.0000 C   0  0  3  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
    6.7622    3.6876    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
    5.3622    6.1124    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
    6.0622    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (439)
440

>  <Formula> (439)
C15H26O

>  <MolWeight> (439)
222.36634

>  <Cat> (439)
S5345

>  <Name> (439)
Nerolidol

>  <Synonyms> (439)
Peruviol

>  <Target> (439)
Parasite

>  <Form> (439)
free base

>  <CAS> (439)
7212-44-4

>  <URL> (439)
http://selleckchem.com/products/nerolidol.html

$$$$
S3772 5-Hydroxymethylfurfural.cdx
csChFnd80/12052509052D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3245    0.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7589    2.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    0.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5797    0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1471    2.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9127    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9027    1.3888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  6  2  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <Mol_ID> (440)
441

>  <Formula> (440)
C6H6O3

>  <MolWeight> (440)
126.11004

>  <Cat> (440)
S3772

>  <Name> (440)
5-Hydroxymethylfurfural

>  <Synonyms> (440)
N/A

>  <Target> (440)
Others

>  <Form> (440)
free base

>  <CAS> (440)
67-47-0

>  <URL> (440)
http://selleckchem.com/products/5-hydroxymethylfurfural.html

$$$$
S3805 Stevioside.cdx
csChFnd80/12052509052D

 58 64  0  0  0  0  0  0  0  0999 V2000
   10.1410    8.2935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9860    8.9824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3041    8.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4407    7.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1327    6.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8326    8.3079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9943   10.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2928   10.2926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7876    9.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9986    6.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8537    6.9734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6780    8.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1383   10.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7412   11.9068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6902    6.2892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5145    8.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4208   13.1588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5356    6.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1416    5.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7273   14.3709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8236   13.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    4.9476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3540   14.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4556   15.6032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5906   14.3823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1686    3.6732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6506   15.6206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8873   15.5943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1364   16.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0517   14.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887    3.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8663    2.4791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4179   16.7943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2579   15.6293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6252   16.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1098   13.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953    2.4412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1655    1.2516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2662    2.4861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7145   18.0358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5642   16.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5489   14.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    1.2193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6953    2.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8826    0.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2925   18.0447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4524   19.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1423   16.8502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9773    7.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8387    9.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3902    5.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8537    5.5734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9555    3.9438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1511    9.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 47 52  1  0  0  0  0
  2 53  1  1  0  0  0
  6 54  1  6  0  0  0
 15 55  1  0  0  0  0
 11 56  1  1  0  0  0
 19 57  2  0  0  0  0
  9 58  2  0  0  0  0
M  END
>  <Mol_ID> (441)
442

>  <Formula> (441)
C38H60O18

>  <MolWeight> (441)
804.8722

>  <Cat> (441)
S3805

>  <Name> (441)
Stevioside

>  <Synonyms> (441)
N/A

>  <Target> (441)
Others

>  <Form> (441)
free base

>  <CAS> (441)
57817-89-7

>  <URL> (441)
http://selleckchem.com/products/stevioside.html

$$$$
S4955 Acetosyringone.cdx
csChFnd80/12052509052D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4434    2.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    2.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496    0.6946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217    4.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186    2.0839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6466    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6651    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    4.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    4.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    4.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714    4.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (442)
443

>  <Formula> (442)
C10H12O4

>  <MolWeight> (442)
196.19988

>  <Cat> (442)
S4955

>  <Name> (442)
Acetosyringone

>  <Synonyms> (442)
Acetosyringenin

>  <Target> (442)
Others

>  <Form> (442)
free base

>  <CAS> (442)
2478-38-8

>  <URL> (442)
http://selleckchem.com/products/acetosyringone.html

$$$$
S5153 Tetrahydroberberine.cdx
csChFnd80/12052509052D

 25 29  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  3  0  0  0  0  0  0  0  0  0
   11.9523    7.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    8.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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
  5 10  1  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 15 17  1  0  0  0  0
 14 16  1  0  0  0  0
  1 16  2  0  0  0  0
  2 17  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
  7 21  2  0  0  0  0
  8 18  2  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
 24 25  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (443)
444

>  <Formula> (443)
C20H21NO4

>  <MolWeight> (443)
339.38504

>  <Cat> (443)
S5153

>  <Name> (443)
Tetrahydroberberine

>  <Synonyms> (443)
Canadine

>  <Target> (443)
5-HT Receptor,ADC Cytotoxin,Dopamine Receptor

>  <Form> (443)
free base

>  <CAS> (443)
522-97-4

>  <URL> (443)
http://selleckchem.com/products/tetrahydroberberine.html

$$$$
S5327 Meisoindigo.cdx
csChFnd80/12052509052D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.7564    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.1294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    4.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    7.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  1  0  0  0  0
 11  2  2  0  0  0  0
  5  3  1  0  0  0  0
  9  3  1  0  0  0  0
 13  4  1  0  0  0  0
  4  8  1  0  0  0  0
  7  5  1  0  0  0  0
 12  5  2  0  0  0  0
  8  6  2  0  0  0  0
 14  6  1  0  0  0  0
  7 10  1  0  0  0  0
 15  8  1  0  0  0  0
 10  9  1  0  0  0  0
 16  9  2  0  0  0  0
 17 10  2  0  0  0  0
 18 14  2  0  0  0  0
 15 19  2  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  2  0  0  0  0
M  END
>  <Mol_ID> (444)
445

>  <Formula> (444)
C17H12N2O2

>  <MolWeight> (444)
276.28938

>  <Cat> (444)
S5327

>  <Name> (444)
Meisoindigo

>  <Synonyms> (444)
N-Methylisoindigotin, Methylisoindigotin, Dian III

>  <Target> (444)
Others

>  <Form> (444)
free base

>  <CAS> (444)
97207-47-1

>  <URL> (444)
http://selleckchem.com/products/meisoindigo.html

$$$$
S5154 Tetrahydropiperine.cdx
csChFnd80/12052509052D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 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
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
>  <Mol_ID> (445)
446

>  <Formula> (445)
C17H23NO3

>  <MolWeight> (445)
289.36942

>  <Cat> (445)
S5154

>  <Name> (445)
Tetrahydropiperine

>  <Synonyms> (445)
Cosmoperine

>  <Target> (445)
Others

>  <Form> (445)
free base

>  <CAS> (445)
23434-88-0

>  <URL> (445)
http://selleckchem.com/products/tetrahydropiperine.html

$$$$
S5155 Raffinose.cdx
csChFnd80/12052509052D

 34 36  0  0  0  0  0  0  0  0999 V2000
   11.4913    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4975    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2882    2.1053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2944    3.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0851    4.2107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0912    5.6105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8818    6.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8878    7.7158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6784    8.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6845    9.8209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4751   10.5262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2597    9.8314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0776    8.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    8.8992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3555    7.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0059    9.6043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7244    9.0405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028   10.9724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3706   12.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.7317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957   11.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8999   10.5156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9060   11.9156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1092    9.8105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3247   10.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1032    8.4105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3126    7.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8695    3.5160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6602    4.2213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633    2.1160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6479    1.4214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0727    1.4106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0665    0.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776    7.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 12 11  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 12 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  6  0  0  0
  5 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
  3 32  1  0  0  0  0
 32 33  1  6  0  0  0
 13 34  1  0  0  0  0
M  END
>  <Mol_ID> (446)
447

>  <Formula> (446)
C18H32O16

>  <MolWeight> (446)
504.43708

>  <Cat> (446)
S5155

>  <Name> (446)
Raffinose

>  <Synonyms> (446)
Melitose, Melitriose

>  <Target> (446)
Others

>  <Form> (446)
free base

>  <CAS> (446)
512-69-6

>  <URL> (446)
http://selleckchem.com/products/raffinose.html

$$$$
S5156 4-Methoxysalicylaldehyde.cdx
csChFnd80/12052509052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2241    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130    2.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    0.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128    4.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    4.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    4.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    6.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0195    6.9865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371    6.9859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (447)
448

>  <Formula> (447)
C8H8O3

>  <MolWeight> (447)
152.14732

>  <Cat> (447)
S5156

>  <Name> (447)
4-Methoxysalicylaldehyde

>  <Synonyms> (447)
2-Hydroxy-4-methoxybenzaldehyde

>  <Target> (447)
Others

>  <Form> (447)
free base

>  <CAS> (447)
673-22-3

>  <URL> (447)
http://selleckchem.com/products/4-methoxysalicylaldehyde.html

$$$$
S5367 Ethyl Oleate.cdx
csChFnd80/12052509052D

 22 21  0  0  0  0  0  0  0  0999 V2000
   13.3368    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (448)
449

>  <Formula> (448)
C20H38O2

>  <MolWeight> (448)
310.51452

>  <Cat> (448)
S5367

>  <Name> (448)
Ethyl Oleate

>  <Synonyms> (448)
Oleic acid ethyl ester

>  <Target> (448)
Others

>  <Form> (448)
free base

>  <CAS> (448)
111-62-6

>  <URL> (448)
http://selleckchem.com/products/ethyl-oleate.html

$$$$
S5376 Decyl aldehyde.cdx
csChFnd80/12052509052D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    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
    8.4871    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
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (449)
450

>  <Formula> (449)
C10H20O

>  <MolWeight> (449)
156.2652

>  <Cat> (449)
S5376

>  <Name> (449)
Decyl aldehyde

>  <Synonyms> (449)
Decanal, Capraldehyde, Decanaldehyde

>  <Target> (449)
Others

>  <Form> (449)
free base

>  <CAS> (449)
112-31-2

>  <URL> (449)
http://selleckchem.com/products/decyl-aldehyde.html

$$$$
S5377 Dibutyl phthalate.cdx
csChFnd80/12052509052D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (450)
451

>  <Formula> (450)
C16H22O4

>  <MolWeight> (450)
278.34348

>  <Cat> (450)
S5377

>  <Name> (450)
Dibutyl phthalate

>  <Synonyms> (450)
N/A

>  <Target> (450)
Others

>  <Form> (450)
free base

>  <CAS> (450)
84-74-2

>  <URL> (450)
http://selleckchem.com/products/dibutyl-phthalate.html

$$$$
S5379 Fenchyl Alcohol.cdx
csChFnd80/12052509052D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.6570    2.0655    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9981    1.3444    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8074    4.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3267    1.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817    2.6564    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.4331    2.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3708    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5391    2.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6790    1.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9570    0.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (451)
452

>  <Formula> (451)
C10H18O

>  <MolWeight> (451)
154.24932

>  <Cat> (451)
S5379

>  <Name> (451)
Fenchyl Alcohol

>  <Synonyms> (451)
N/A

>  <Target> (451)
Others

>  <Form> (451)
free base

>  <CAS> (451)
1632-73-1

>  <URL> (451)
http://selleckchem.com/products/fenchyl-alcohol.html

$$$$
S5380 7-Hydroxyflavone.cdx
csChFnd80/12052509052D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <Mol_ID> (452)
453

>  <Formula> (452)
C15H10O3

>  <MolWeight> (452)
238.2381

>  <Cat> (452)
S5380

>  <Name> (452)
7-Hydroxyflavone

>  <Synonyms> (452)
N/A

>  <Target> (452)
P450 (e.g. CYP17)

>  <Form> (452)
free base

>  <CAS> (452)
6665-86-7

>  <URL> (452)
http://selleckchem.com/products/7-hydroxyflavone.html

$$$$
S5381 Behenic Acid.cdx
csChFnd80/12052509052D

 24 23  0  0  0  0  0  0  0  0999 V2000
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    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
   23.0363    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
   24.2487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (453)
454

>  <Formula> (453)
C22H44O2

>  <MolWeight> (453)
340.58356

>  <Cat> (453)
S5381

>  <Name> (453)
Behenic Acid

>  <Synonyms> (453)
docosanoic acid

>  <Target> (453)
Others

>  <Form> (453)
free base

>  <CAS> (453)
112-85-6

>  <URL> (453)
http://selleckchem.com/products/behenic-acid.html

$$$$
S5383 Erucic acid.cdx
csChFnd80/12052509052D

 24 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    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
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (454)
455

>  <Formula> (454)
C22H42O2

>  <MolWeight> (454)
338.56768

>  <Cat> (454)
S5383

>  <Name> (454)
Erucic acid

>  <Synonyms> (454)
cis-13-docosenoic acid

>  <Target> (454)
PI3K

>  <Form> (454)
free base

>  <CAS> (454)
112-86-7

>  <URL> (454)
http://selleckchem.com/products/erucic-acid.html

$$$$
S5407 Squalane.cdx
csChFnd80/12052509052D

 30 29  0  0  0  0  0  0  0  0999 V2000
   21.8238    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   20.6114    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   26.6736    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (455)
456

>  <Formula> (455)
C30H62

>  <MolWeight> (455)
422.81328

>  <Cat> (455)
S5407

>  <Name> (455)
Squalane

>  <Synonyms> (455)
Perhydrosqualene, Dodecahydrosqualene

>  <Target> (455)
Others

>  <Form> (455)
free base

>  <CAS> (455)
111-01-3

>  <URL> (455)
http://selleckchem.com/products/squalane.html

$$$$
S5419 1,4-Cineole.cdx
csChFnd80/12052509052D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.2687    2.3659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4116    4.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7238    1.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701    1.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680    3.1513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1100    2.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9078    2.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7689    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137    4.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  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 11  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (456)
457

>  <Formula> (456)
C10H18O

>  <MolWeight> (456)
154.24932

>  <Cat> (456)
S5419

>  <Name> (456)
1,4-Cineole

>  <Synonyms> (456)
Isocineole

>  <Target> (456)
TRP Channel

>  <Form> (456)
free base

>  <CAS> (456)
470-67-7

>  <URL> (456)
http://selleckchem.com/products/1-4-cineole.html

$$$$
S5440 Berberine Sulfate.cdx
csChFnd80/12052509052D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    8.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    7.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1300    2.5311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5300    2.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1300    1.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1300    3.9311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7300    2.5311    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (457)
458

>  <Formula> (457)
C20H19NO8S

>  <MolWeight> (457)
433.43176

>  <Cat> (457)
S5440

>  <Name> (457)
Berberine Sulfate

>  <Synonyms> (457)
Umbellatine Sulfate

>  <Target> (457)
Bacterial

>  <Form> (457)
sulfate

>  <CAS> (457)
633-66-9

>  <URL> (457)
http://selleckchem.com/products/berberine-sulfate.html

$$$$
S5451 Ferulic acid methylester.cdx
csChFnd80/12052509052D

 15 15  0  0  0  0  0  0  0  0999 V2000
    8.5219    1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3094    2.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0861    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    2.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610    1.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4425    2.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    3.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629    4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8749    3.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5219    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7698    2.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    1.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    4.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9022    1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <Mol_ID> (458)
459

>  <Formula> (458)
C11H12O4

>  <MolWeight> (458)
208.21058

>  <Cat> (458)
S5451

>  <Name> (458)
Ferulic acid methyl ester

>  <Synonyms> (458)
Methyl Ferulate, Methyl 4'-hydroxy-3'-methoxycinnamate

>  <Target> (458)
Immunology & Inflammation related

>  <Form> (458)
free base

>  <CAS> (458)
2309-07-1

>  <URL> (458)
http://selleckchem.com/products/ferulic-acid-methylester.html

$$$$
S5453 Hyperoside.cdx
csChFnd80/12052509052D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    7.0063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    8.4063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9082    7.0189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.1243    6.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
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 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
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 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
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 18 26  1  6  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 22  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  1  0  0  0
 25 31  1  1  0  0  0
 25 29  1  0  0  0  0
 29 32  1  1  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (459)
460

>  <Formula> (459)
C21H20O12

>  <MolWeight> (459)
464.3763

>  <Cat> (459)
S5453

>  <Name> (459)
Hyperoside

>  <Synonyms> (459)
Hyperin, Quercetin 3-galactoside

>  <Target> (459)
NF-¦ÊB

>  <Form> (459)
free base

>  <CAS> (459)
482-36-0

>  <URL> (459)
http://selleckchem.com/products/hyperoside.html

$$$$
S5455 Akebia saponin D.cdx
csChFnd80/12052509052D

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    1.2806    9.0591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3608    8.1737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6512    8.6803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8528   10.0707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 28 24  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
 31 51  1  6  0  0  0
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 32 47  1  1  0  0  0
 33 34  1  0  0  0  0
 33 52  1  6  0  0  0
 34 59  1  1  0  0  0
 35 36  1  0  0  0  0
 40 35  1  0  0  0  0
 35 44  1  1  0  0  0
 36 37  1  0  0  0  0
 36 49  1  6  0  0  0
 37 38  1  0  0  0  0
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 38 50  1  6  0  0  0
 39 40  1  0  0  0  0
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 24 67  1  1  0  0  0
M  END
>  <Mol_ID> (460)
461

>  <Formula> (460)
C47H76O18

>  <MolWeight> (460)
929.09554

>  <Cat> (460)
S5455

>  <Name> (460)
Akebia saponin D

>  <Synonyms> (460)
Asperosaponin VI

>  <Target> (460)
Others

>  <Form> (460)
free base

>  <CAS> (460)
39524-08-8

>  <URL> (460)
http://selleckchem.com/products/akebia-saponin-d.html

$$$$
S5456 Isobavachalcone.cdx
csChFnd80/12052509052D

 24 25  0  0  0  0  0  0  0  0999 V2000
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    6.0733    1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (461)
462

>  <Formula> (461)
C20H20O4

>  <MolWeight> (461)
324.3704

>  <Cat> (461)
S5456

>  <Name> (461)
Isobavachalcone

>  <Synonyms> (461)
Corylifolinin

>  <Target> (461)
Bacterial

>  <Form> (461)
free base

>  <CAS> (461)
20784-50-3

>  <URL> (461)
http://selleckchem.com/products/isobavachalcone.html

$$$$
S5457 Curculigoside.cdx
csChFnd80/12052509052D

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   10.9119    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 27 31  1  1  0  0  0
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 29 32  1  6  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (462)
463

>  <Formula> (462)
C22H26O11

>  <MolWeight> (462)
466.43524

>  <Cat> (462)
S5457

>  <Name> (462)
Curculigoside

>  <Synonyms> (462)
Curculigoside A

>  <Target> (462)
Immunology & Inflammation related

>  <Form> (462)
free base

>  <CAS> (462)
85643-19-2

>  <URL> (462)
http://selleckchem.com/products/curculigoside.html

$$$$
S5458 Verbascoside.cdx
csChFnd80/12052509052D

 44 47  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    9.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1258    7.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    8.4089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    7.7088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    6.3081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9127    5.6077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1259    6.3082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.9122    9.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7002   10.5080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3387    5.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7635    5.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9759    6.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1883    5.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3993    6.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3993    7.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9782    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  2  0  0  0  0
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 25 28  1  6  0  0  0
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 22 20  1  6  0  0  0
 17 20  1  1  0  0  0
 31 32  1  0  0  0  0
 15 31  1  1  0  0  0
 18 33  1  6  0  0  0
 35 36  1  0  0  0  0
 34 35  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
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 37 42  2  0  0  0  0
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 39 44  1  0  0  0  0
 36 37  1  0  0  0  0
 19 34  1  1  0  0  0
 16  5  1  6  0  0  0
M  END
>  <Mol_ID> (463)
464

>  <Formula> (463)
C29H36O15

>  <MolWeight> (463)
624.58714

>  <Cat> (463)
S5458

>  <Name> (463)
Verbascoside

>  <Synonyms> (463)
Acteoside, Kusaginin

>  <Target> (463)
Immunology & Inflammation related

>  <Form> (463)
free base

>  <CAS> (463)
61276-17-3

>  <URL> (463)
http://selleckchem.com/products/verbascoside.html

$$$$
S5459 Aucubin.cdx
csChFnd80/12052509052D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.0753    6.9721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2715    6.2815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0753    8.3993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7964    6.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2715    4.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4855    6.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7263    8.8749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2416    9.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290    7.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3659    5.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4814    4.1764    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4855    8.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   10.2067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4814    2.7902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6924    4.8756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6945    2.0898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8905    4.1838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 25  1  1  0  0  0
  2  5  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
  3 26  1  1  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
 11  5  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  6  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 22  1  1  0  0  0
 18 20  1  0  0  0  0
 20 23  1  6  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (464)
465

>  <Formula> (464)
C15H22O9

>  <MolWeight> (464)
346.32978

>  <Cat> (464)
S5459

>  <Name> (464)
Aucubin

>  <Synonyms> (464)
Rhinanthin

>  <Target> (464)
Immunology & Inflammation related

>  <Form> (464)
free base

>  <CAS> (464)
479-98-1

>  <URL> (464)
http://selleckchem.com/products/aucubin.html

$$$$
S5460 Vitexin-2-O-rhaMnoside.cdx
csChFnd80/12052509052D

 41 45  0  0  0  0  0  0  0  0999 V2000
    7.2666    6.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    5.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666    7.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542    5.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0542    8.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8416    6.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2666    3.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9000    5.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9000    4.1930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2666    2.0953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4209    6.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    1.3952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9000    1.3977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    5.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    3.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    2.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1084    3.4954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3195    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1086    2.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5319    3.5017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3195    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3221    1.3995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5337    2.1007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7403    4.1994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3221    0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7420    1.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  1  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 12  2  0  0  0  0
  9 17  1  0  0  0  0
  9 14  2  0  0  0  0
 10 18  1  6  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 32 18  1  1  0  0  0
 19 23  1  0  0  0  0
 19 24  1  1  0  0  0
 20 25  1  1  0  0  0
 20 23  1  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  6  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 30  2  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  6  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  6  0  0  0
 37 40  1  6  0  0  0
 37 38  1  0  0  0  0
 38 41  1  1  0  0  0
M  END
>  <Mol_ID> (465)
466

>  <Formula> (465)
C27H30O14

>  <MolWeight> (465)
578.5187

>  <Cat> (465)
S5460

>  <Name> (465)
Vitexin-2-O-rhaMnoside

>  <Synonyms> (465)
2''-O-Rhamnosylvitexin, Apigenin-8-C-glucoside

>  <Target> (465)
Others

>  <Form> (465)
free base

>  <CAS> (465)
64820-99-1

>  <URL> (465)
http://selleckchem.com/products/vitexin-2-o-rhamnoside.html

$$$$
S5462 5-O-Methylvisammioside.cdx
csChFnd80/12052509052D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4244    8.0119    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    7.3032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2232    5.9064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4337    5.2094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6472    5.9154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6514    7.3203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8596    5.2154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    5.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9301    4.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5913    2.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9824    2.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6532    3.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0497    3.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7861    2.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1153    1.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7231    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5326    4.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8567    3.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4765    3.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2845    5.2154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5701    5.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8913    1.1606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0231    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1856    2.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337    3.8094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    9.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151   10.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108    5.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5045    1.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3696    7.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7745    7.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 26  1  1  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 28  1  6  0  0  0
  3  4  1  0  0  0  0
  3 29  1  1  0  0  0
  4  5  1  0  0  0  0
  4 25  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  1  0  0  0
  7  8  1  0  0  0  0
 20  8  1  1  0  0  0
 17  9  2  0  0  0  0
  9 12  1  0  0  0  0
 18 10  2  0  0  0  0
 10 22  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 23  2  0  0  0  0
 17 18  1  0  0  0  0
 21 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 30  1  0  0  0  0
 26 27  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
M  END
>  <Mol_ID> (466)
467

>  <Formula> (466)
C22H28O10

>  <MolWeight> (466)
452.45172

>  <Cat> (466)
S5462

>  <Name> (466)
5-O-Methylvisammioside

>  <Synonyms> (466)
N/A

>  <Target> (466)
Others

>  <Form> (466)
free base

>  <CAS> (466)
84272-85-5

>  <URL> (466)
http://selleckchem.com/products/5-o-methylvisammioside.html

$$$$
S5464 Psoralidin.cdx
csChFnd80/12052509052D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2680    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2618    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4674    0.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6759    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4752    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6759    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7689    4.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1572    4.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7210    3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1086    2.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9417    3.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3787    5.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9821    5.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8884    0.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2093    6.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 21  1  0  0  0  0
  2  3  2  0  0  0  0
  2 19  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  5  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 18  2  0  0  0  0
  8 10  1  0  0  0  0
 11  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (467)
468

>  <Formula> (467)
C20H16O5

>  <MolWeight> (467)
336.33804

>  <Cat> (467)
S5464

>  <Name> (467)
Psoralidin

>  <Synonyms> (467)
N/A

>  <Target> (467)
Estrogen/progestogen Receptor

>  <Form> (467)
free base

>  <CAS> (467)
18642-23-4

>  <URL> (467)
http://selleckchem.com/products/psoralidin.html

$$$$
S5465 Morroniside.cdx
csChFnd80/12052509052D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 29  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 30  1  1  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
 14  7  1  1  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  1  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  6  0  0  0
 21 24  1  0  0  0  0
 21 25  1  1  0  0  0
 22 26  1  1  0  0  0
 22 24  1  0  0  0  0
 24 27  1  6  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (468)
469

>  <Formula> (468)
C17H26O11

>  <MolWeight> (468)
406.38174

>  <Cat> (468)
S5465

>  <Name> (468)
Morroniside

>  <Synonyms> (468)
N/A

>  <Target> (468)
MMP,Pyroptosis

>  <Form> (468)
free base

>  <CAS> (468)
25406-64-8

>  <URL> (468)
http://selleckchem.com/products/morroniside.html

$$$$
S5467 Asarinin.cdx
csChFnd80/12052509052D

 28 33  0  0  0  0  0  0  0  0999 V2000
   15.0470    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2299    0.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9051    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6926    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4801    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4801    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6926    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9051    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2299    2.5268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2676    2.8002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1214    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7517    4.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0517    3.2711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3012    4.1026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885    2.2308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7370    1.3975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2897    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9285    1.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7817    2.7019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5681    3.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5657    4.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3518    5.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    4.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152    5.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8191    2.9666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    3.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3568    2.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
 10  6  1  6  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
 20 28  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 27  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  2  0  0  0  0
M  END
>  <Mol_ID> (469)
470

>  <Formula> (469)
C20H18O6

>  <MolWeight> (469)
354.35332

>  <Cat> (469)
S5467

>  <Name> (469)
Asarinin

>  <Synonyms> (469)
Sesamin, Fagarol, Pseudocubebin, Episesamin, Eleutheroside B4

>  <Target> (469)
Others

>  <Form> (469)
free base

>  <CAS> (469)
133-04-0

>  <URL> (469)
http://selleckchem.com/products/asarinin.html

$$$$
S5528 Acetophenone.cdx
csChFnd80/12052509052D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4174    2.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148    0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    2.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    2.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462    2.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    4.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (470)
471

>  <Formula> (470)
C8H8O

>  <MolWeight> (470)
120.14852

>  <Cat> (470)
S5528

>  <Name> (470)
Acetophenone

>  <Synonyms> (470)
Methyl phenyl ketone, Phenylethanone

>  <Target> (470)
Others

>  <Form> (470)
free base

>  <CAS> (470)
98-86-2

>  <URL> (470)
http://selleckchem.com/products/acetophenone.html

$$$$
S5529 Galangin.cdx
csChFnd80/12052509052D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6432    4.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    2.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    4.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    4.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8547    2.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    2.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    4.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    6.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    6.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    2.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    4.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2658    2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    0.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    2.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6858    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7180    0.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (471)
472

>  <Formula> (471)
C15H10O5

>  <MolWeight> (471)
270.2369

>  <Cat> (471)
S5529

>  <Name> (471)
Galangin

>  <Synonyms> (471)
3,5,7-trihydroxyflavone; Norizalpinin

>  <Target> (471)
P450 (e.g. CYP17)

>  <Form> (471)
free base

>  <CAS> (471)
548-83-4

>  <URL> (471)
http://selleckchem.com/products/galangin.html

$$$$
S5530 Geraniol.cdx
csChFnd80/12052509052D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (472)
473

>  <Formula> (472)
C10H18O

>  <MolWeight> (472)
154.24932

>  <Cat> (472)
S5530

>  <Name> (472)
Geraniol

>  <Synonyms> (472)
N/A

>  <Target> (472)
Others

>  <Form> (472)
free base

>  <CAS> (472)
106-24-1

>  <URL> (472)
http://selleckchem.com/products/geraniol.html

$$$$
S5551 6-Paradol.cdx
csChFnd80/12052509052D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.8503    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0627    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4876    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7000    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1249    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3374    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5498    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7622    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    2.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155    2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196    4.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155    0.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    6.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
  1 11  1  0  0  0  0
  3 20  2  0  0  0  0
M  END
>  <Mol_ID> (473)
474

>  <Formula> (473)
C17H26O3

>  <MolWeight> (473)
278.38654

>  <Cat> (473)
S5551

>  <Name> (473)
6-Paradol

>  <Synonyms> (473)
N/A

>  <Target> (473)
COX

>  <Form> (473)
free base

>  <CAS> (473)
27113-22-0

>  <URL> (473)
http://selleckchem.com/products/6-paradol.html

$$$$
S5558 D-Pantothenate Sodium.cdx
csChFnd80/12052509052D

 16 14  0  0  0  0  0  0  0  0999 V2000
    9.6333    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8458    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4209    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6333    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5458    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0582    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1458    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2084    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4209    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9458    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9960    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7836    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3587    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0335    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (474)
475

>  <Formula> (474)
C9H16NNaO5

>  <MolWeight> (474)
241.21681

>  <Cat> (474)
S5558

>  <Name> (474)
D-Pantothenate Sodium

>  <Synonyms> (474)
N/A

>  <Target> (474)
Vitamin

>  <Form> (474)
sodium salt

>  <CAS> (474)
867-81-2

>  <URL> (474)
http://selleckchem.com/products/d-pantothenate-sodium.html

$$$$
S5562 2-Hydroxybenzyl alcohol.cdx
csChFnd80/12052509052D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6364    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    0.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    0.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    2.1043    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
  3  8  1  0  0  0  0
  1  9  1  0  0  0  0
M  END
>  <Mol_ID> (475)
476

>  <Formula> (475)
C7H8O2

>  <MolWeight> (475)
124.13722

>  <Cat> (475)
S5562

>  <Name> (475)
2-Hydroxybenzyl alcohol

>  <Synonyms> (475)
Salicain, Diathesin, Saligenin, Saligenol, o-Methylolphenol, ¦Á,2-Toluenediol

>  <Target> (475)
Others

>  <Form> (475)
free base

>  <CAS> (475)
90-01-7

>  <URL> (475)
http://selleckchem.com/products/2-hydroxybenzyl-alcohol.html

$$$$
S5570 Arachidic acid.cdx
csChFnd80/12052509052D

 22 21  0  0  0  0  0  0  0  0999 V2000
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    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
   18.1865    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
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (476)
477

>  <Formula> (476)
C20H40O2

>  <MolWeight> (476)
312.5304

>  <Cat> (476)
S5570

>  <Name> (476)
Arachidic acid

>  <Synonyms> (476)
eicosanoic acid, Icosanoic Acid

>  <Target> (476)
Others

>  <Form> (476)
free base

>  <CAS> (476)
506-30-9

>  <URL> (476)
http://selleckchem.com/products/arachidic-acid.html

$$$$
S5576 Benzyl acetate.cdx
csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4353    2.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477    2.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    2.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741    2.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2874    2.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741    4.1840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (477)
478

>  <Formula> (477)
C9H10O2

>  <MolWeight> (477)
150.1745

>  <Cat> (477)
S5576

>  <Name> (477)
Benzyl acetate

>  <Synonyms> (477)
Acetic acid benzyl ester, Benzyl ethanoate, Phenylmethyl acetate

>  <Target> (477)
Others

>  <Form> (477)
free base

>  <CAS> (477)
140-11-4

>  <URL> (477)
http://selleckchem.com/products/benzyl-acetate.html

$$$$
S5579 Chelidonic acid.cdx
csChFnd80/12052509052D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (478)
479

>  <Formula> (478)
C7H4O6

>  <MolWeight> (478)
184.10306

>  <Cat> (478)
S5579

>  <Name> (478)
Chelidonic acid

>  <Synonyms> (478)
Jerva acid, Jervaic acid, ¦Ã-Pyrone-2,6-dicarboxylic acid

>  <Target> (478)
Caspase,Decarboxylase,Immunology & Inflammation related,Interleukins,NF-¦ÊB

>  <Form> (478)
free base

>  <CAS> (478)
99-32-1

>  <URL> (478)
http://selleckchem.com/products/chelidonic-acid.html

$$$$
S5583 Cinnamyl acetate.cdx
csChFnd80/12052509052D

 13 13  0  0  0  0  0  0  0  0999 V2000
    7.2713    2.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599    2.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    2.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2847    0.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8444    2.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7074    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5046    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    2.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7160    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    2.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    4.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 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> (479)
480

>  <Formula> (479)
C11H12O2

>  <MolWeight> (479)
176.21178

>  <Cat> (479)
S5583

>  <Name> (479)
Cinnamyl acetate

>  <Synonyms> (479)
3-Phenylallyl acetate

>  <Target> (479)
Others

>  <Form> (479)
free base

>  <CAS> (479)
103-54-8

>  <URL> (479)
http://selleckchem.com/products/cinnamyl-acetate.html

$$$$
S5585 Citronellal.cdx
csChFnd80/12052509052D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  3  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
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    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
    9.6995    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <Mol_ID> (480)
481

>  <Formula> (480)
C10H18O

>  <MolWeight> (480)
154.24932

>  <Cat> (480)
S5585

>  <Name> (480)
Citronellal

>  <Synonyms> (480)
Rhodinal; 2,3-Dihydrocitral

>  <Target> (480)
Others

>  <Form> (480)
free base

>  <CAS> (480)
106-23-0

>  <URL> (480)
https://www.selleckchem.com/products/citronellal-rhodinal.html

$$$$
S5594 ¦Á-Terpineol.cdx
csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8499    2.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    2.1199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1483    4.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5483    1.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    3.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    0.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304    0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (481)
482

>  <Formula> (481)
C10H18O

>  <MolWeight> (481)
154.24932

>  <Cat> (481)
S5594

>  <Name> (481)
¦Á-Terpineol

>  <Synonyms> (481)
N/A

>  <Target> (481)
Prostaglandin Receptor

>  <Form> (481)
free base

>  <CAS> (481)
10482-56-1

>  <URL> (481)
http://selleckchem.com/products/alpha-terpineol.html

$$$$
S5595 3-Carene.cdx
csChFnd80/12052509052D

 10 11  0  0  0  0  0  0  0  0999 V2000
    1.2376    4.1997    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4415    3.4852    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4583    4.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168    3.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953    6.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8399    5.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (482)
483

>  <Formula> (482)
C10H16

>  <MolWeight> (482)
136.23404

>  <Cat> (482)
S5595

>  <Name> (482)
3-Carene

>  <Synonyms> (482)
Carene, Delta-3-Carene

>  <Target> (482)
COX,phosphatase

>  <Form> (482)
free base

>  <CAS> (482)
13466-78-9

>  <URL> (482)
http://selleckchem.com/products/3-carene.html

$$$$
S5596 (1S)-(-)-¦Á-Pinene.cdx
csChFnd80/12052509052D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.1829    1.8303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1320    4.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776    1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336    3.0775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1661    5.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    5.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807    1.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    2.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9219    0.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689    4.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  6  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (483)
484

>  <Formula> (483)
C10H16

>  <MolWeight> (483)
136.23404

>  <Cat> (483)
S5596

>  <Name> (483)
(1S)-(-)-¦Á-Pinene

>  <Synonyms> (483)
N/A

>  <Target> (483)
GABA Receptor

>  <Form> (483)
free base

>  <CAS> (483)
7785-26-4

>  <URL> (483)
http://selleckchem.com/products/1s-alpha-pinene.html

$$$$
S5597 (1R)-(-)-Menthyl acetate.cdx
csChFnd80/12052509052D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8633    2.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0758    2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    4.1809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481    2.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    2.7865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2097    2.1032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0101    2.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0171    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370    4.9030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4421    4.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370    6.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  6 12  1  6  0  0  0
  5  4  1  1  0  0  0
M  END
>  <Mol_ID> (484)
485

>  <Formula> (484)
C12H22O2

>  <MolWeight> (484)
198.30188

>  <Cat> (484)
S5597

>  <Name> (484)
(1R)-(-)-Menthyl acetate

>  <Synonyms> (484)
N/A

>  <Target> (484)
Others

>  <Form> (484)
free base

>  <CAS> (484)
2623-23-6

>  <URL> (484)
https://www.selleckchem.com/products/1r-menthyl-acetate.html

$$$$
S5599 Sodium cholate.cdx
csChFnd80/12052509052D

 34 36  0  0  0  0  0  0  0  0999 V2000
    6.1253    2.7724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3395    3.4603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9163    3.4762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1092    1.3700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3558    4.8518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6613    3.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860    2.7886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9324    4.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3234    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6773    5.2656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1412    5.5771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3718    6.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4618    4.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    1.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4824    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019    4.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1503    6.6033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1412    6.9796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661    0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573    2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5204    6.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2206    7.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412    1.3861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9931    8.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3633    8.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2606    7.3395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8522    9.7037    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1412    4.1749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558    2.0687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    2.0687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6537    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2584    9.7533    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 30  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 31  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 32  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  1  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 14  1  1  0  0  0
 12 19  1  6  0  0  0
 15 20  1  0  0  0  0
 15 33  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (485)
486

>  <Formula> (485)
C24H39NaO5

>  <MolWeight> (485)
430.55323

>  <Cat> (485)
S5599

>  <Name> (485)
Sodium cholate

>  <Synonyms> (485)
N/A

>  <Target> (485)
Others

>  <Form> (485)
sodium salt

>  <CAS> (485)
361-09-1

>  <URL> (485)
http://selleckchem.com/products/sodium-cholate.html

$$$$
S5614 (+)-Longifolene.cdx
csChFnd80/12052509052D

 17 19  0  0  0  0  0  0  0  0999 V2000
    4.3982    1.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2212    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6074    1.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6072    4.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0595    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877    3.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9723    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9725    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0668    3.6730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0670    2.2730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0670    0.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3982    4.1056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9721    5.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9721    4.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7597    5.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0668    5.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 13  1  0  0  0  0
  1 11  1  0  0  0  0
 13  2  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  1  0  0  0  0
  8  4  1  0  0  0  0
 15  5  1  0  0  0  0
  8  6  1  1  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
 13  6  1  1  0  0  0
 11 12  1  6  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 10 17  1  6  0  0  0
M  END
>  <Mol_ID> (486)
487

>  <Formula> (486)
C15H24

>  <MolWeight> (486)
204.35106

>  <Cat> (486)
S5614

>  <Name> (486)
(+)-Longifolene

>  <Synonyms> (486)
N/A

>  <Target> (486)
Others

>  <Form> (486)
free base

>  <CAS> (486)
475-20-7

>  <URL> (486)
http://selleckchem.com/products/longifolene.html

$$$$
S5618 Hippuric acid.cdx
csChFnd80/12052509052D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4282    2.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    2.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    2.0970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    4.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    2.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0681    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812    2.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    0.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (487)
488

>  <Formula> (487)
C9H9NO3

>  <MolWeight> (487)
179.17266

>  <Cat> (487)
S5618

>  <Name> (487)
Hippuric acid

>  <Synonyms> (487)
2-Benzamidoacetic acid, Benzoylglycine

>  <Target> (487)
Others

>  <Form> (487)
free base

>  <CAS> (487)
495-69-2

>  <URL> (487)
http://selleckchem.com/products/hippuric-acid.html

$$$$
S5636 Methyl furan-2-carboxylate.cdx
csChFnd80/12052509052D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.3315    0.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (488)
489

>  <Formula> (488)
C6H6O3

>  <MolWeight> (488)
126.11004

>  <Cat> (488)
S5636

>  <Name> (488)
Methyl furan-2-carboxylate

>  <Synonyms> (488)
Methyl pyromucate, Methyl 2-furoate

>  <Target> (488)
Others

>  <Form> (488)
free base

>  <CAS> (488)
611-13-2

>  <URL> (488)
http://selleckchem.com/products/methyl-furan-2-carboxylate.html

$$$$

csChFnd80/12052509052D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    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
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
 18  1  1  0  0  0  0
  2  7  2  0  0  0  0
 21  2  1  0  0  0  0
  2  4  1  0  0  0  0
 13  3  1  0  0  0  0
 22  3  1  0  0  0  0
  4 12  2  0  0  0  0
 23  4  1  0  0  0  0
  5  9  1  0  0  0  0
  8  5  1  0  0  0  0
 14  6  2  0  0  0  0
  7 15  1  0  0  0  0
 10  8  2  0  0  0  0
 19  8  1  0  0  0  0
  9 20  1  0  0  0  0
 11  9  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 17 14  1  0  0  0  0
 24 14  1  0  0  0  0
 15 25  1  0  0  0  0
 16 15  2  0  0  0  0
 26 18  1  0  0  0  0
 25 19  1  0  0  0  0
 20 24  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
>  <Mol_ID> (489)
490

>  <Formula> (489)
C21H24O6

>  <MolWeight> (489)
372.41166

>  <Cat> (489)
S3917

>  <Name> (489)
Tetrahydrocurcumin

>  <Synonyms> (489)
Tetrahydrodiferuloylmethane, Tetrahydro Curcumin

>  <Target> (489)
P450 (e.g. CYP17)

>  <Form> (489)
free base

>  <CAS> (489)
36062-04-1

>  <URL> (489)
https://www.selleckchem.com/products/tetrahydrocurcumin.html

$$$$
S5102 Stachyose.cdx
csChFnd80/12052509052D

 49 48  0  0  0  0  0  0  0  0999 V2000
   19.3021    6.4556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2167    5.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6377    6.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4580    7.4665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5894    5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0018    4.8879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6377    8.3014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2000    8.6817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0018    7.3274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8788    4.5913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8236    5.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0018    3.4689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.7693    9.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7733   10.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5809    4.8879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8236    2.7733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2167    2.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0956    8.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3473    5.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5809    3.4689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8236    1.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0673    4.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3473    2.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8799    4.1458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7111    4.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8799    2.7733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5332    4.1458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7111    2.2075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0673    2.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4110    4.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5332    2.7733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7111    0.7883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1681    4.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4110    2.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9161    3.4689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7010    4.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9161    2.0776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5228    3.4689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7010    1.3725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1681    1.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228    2.0776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2616    4.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2616    1.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9104   13.8377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5104   13.8377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2104   12.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8104   12.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  6  2  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  6  0  0  0
 13 18  1  0  0  0  0
 15 19  1  1  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  6  0  0  0
 24 22  1  6  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  1  0  0  0
 27 31  1  0  0  0  0
 28 32  1  1  0  0  0
 28 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  1  0  0  0
 35 33  1  6  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  6  0  0  0
 38 41  1  0  0  0  0
 38 42  1  1  0  0  0
 39 43  1  1  0  0  0
 39 41  1  0  0  0  0
 41 44  1  1  0  0  0
 42 45  1  0  0  0  0
M  END
>  <Mol_ID> (490)
491

>  <Formula> (490)
C24H50O25

>  <MolWeight> (490)
738.6388

>  <Cat> (490)
S5102

>  <Name> (490)
Stachyose

>  <Synonyms> (490)
N/A

>  <Target> (490)
Others

>  <Form> (490)
free base

>  <CAS> (490)
10094-58-3

>  <URL> (490)
https://www.selleckchem.com/products/stachyose.html

$$$$
S5559 Tetrahydropalmatine.cdx
csChFnd80/12052509052D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.2654    2.7956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2642    4.1956    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4760    4.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    2.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8393    4.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512    4.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    2.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6891    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4748    6.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6860    6.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9009    4.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8994    6.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4785    2.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6903    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263    4.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145    4.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    0.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6860    8.3929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1076    6.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    2.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3154    6.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8938    9.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  2  0  0  0  0
  9  4  1  0  0  0  0
 10  4  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
 13 11  2  0  0  0  0
 14  1  1  0  0  0  0
 15  8  1  0  0  0  0
 16 14  1  0  0  0  0
 17  6  2  0  0  0  0
 18 17  1  0  0  0  0
 19  8  1  0  0  0  0
 20 11  1  0  0  0  0
 21 13  1  0  0  0  0
 22 15  1  0  0  0  0
 23 19  1  0  0  0  0
 24 21  1  0  0  0  0
 25 20  1  0  0  0  0
 26 22  1  0  0  0  0
 16  9  1  0  0  0  0
  6  2  1  0  0  0  0
 13 12  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (491)
492

>  <Formula> (491)
C21H25NO4

>  <MolWeight> (491)
355.4275

>  <Cat> (491)
S5559

>  <Name> (491)
Tetrahydropalmatine

>  <Synonyms> (491)
Rotundine

>  <Target> (491)
Dopamine Receptor

>  <Form> (491)
free base

>  <CAS> (491)
2934-97-6

>  <URL> (491)
http://selleckchem.com/products/tetrahydropalmatine.html

$$$$
S5550 Ethyl gallate.cdx
csChFnd80/12052509052D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6481    3.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    4.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605    4.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0729    3.4828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605    5.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3038    4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077    1.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4888    3.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (492)
493

>  <Formula> (492)
C9H10O5

>  <MolWeight> (492)
198.1727

>  <Cat> (492)
S5550

>  <Name> (492)
Ethyl gallate

>  <Synonyms> (492)
Phyllemblin, gallic acid ethyl ester

>  <Target> (492)
Bcl-2,Caspase

>  <Form> (492)
Ester

>  <CAS> (492)
831-61-8

>  <URL> (492)
https://www.selleckchem.com/products/ethyl-gallate.html

$$$$

csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (493)
494

>  <Formula> (493)
C9H12O2

>  <MolWeight> (493)
152.19038

>  <Cat> (493)
S5835

>  <Name> (493)
3-(4-Hydroxyphenyl)-1-propanol

>  <Synonyms> (493)
N/A

>  <Target> (493)
Others

>  <Form> (493)
Free Base

>  <CAS> (493)
10210-17-0

>  <URL> (493)
http://www.selleckchem.com/products/3-4-hydroxyphenyl-1-propanol.html

$$$$

csChFnd80/12052509052D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
M  END
>  <Mol_ID> (494)
495

>  <Formula> (494)
C15H12O

>  <MolWeight> (494)
208.25518

>  <Cat> (494)
S5845

>  <Name> (494)
Chalcone

>  <Synonyms> (494)
benzylideneacetophenone, phenyl styryl ketone, benzalacetophenone, ¦Â-phenylacrylophenone

>  <Target> (494)
Fungal

>  <Form> (494)
Free Base

>  <CAS> (494)
94-41-7

>  <URL> (494)
http://www.selleckchem.com/products/chalcone.html

$$$$

csChFnd80/12052509052D

 32 32  0  0  0  0  0  0  0  0999 V2000
    2.4483    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324    2.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607    2.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1240    3.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328    3.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    2.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2797    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807    4.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4991    2.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6974    2.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9173    2.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1154    2.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9173    4.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3353    2.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5334    2.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7533    2.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9513    2.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1713    2.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9513    0.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3693    2.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5893    2.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7873    2.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0073    2.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7873    0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0073    4.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2053    2.1981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 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
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (495)
496

>  <Formula> (495)
C30H40O

>  <MolWeight> (495)
416.638

>  <Cat> (495)
S5846

>  <Name> (495)
Apocarotenal

>  <Synonyms> (495)
N/A

>  <Target> (495)
Vitamin

>  <Form> (495)
Free Base

>  <CAS> (495)
1107-26-2

>  <URL> (495)
http://www.selleckchem.com/products/apocarotenal.html

$$$$

csChFnd80/12052509052D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.9777    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9777    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6150    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6150    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6150    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895    3.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542    2.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (496)
497

>  <Formula> (496)
C15H22O

>  <MolWeight> (496)
218.33458

>  <Cat> (496)
S5928

>  <Name> (496)
Zerumbone

>  <Synonyms> (496)
N/A

>  <Target> (496)
Others

>  <Form> (496)
Free Base

>  <CAS> (496)
471-05-6

>  <URL> (496)
http://www.selleckchem.com/products/zerumbone.html

$$$$
S5548 7-Hydroxy-4-chromone.cdx
csChFnd80/12052509052D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.6428    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322    2.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0677    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2180    2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
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  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (497)
498

>  <Formula> (497)
C9H6O3

>  <MolWeight> (497)
162.14214

>  <Cat> (497)
S5548

>  <Name> (497)
7-Hydroxy-4-chromone

>  <Synonyms> (497)
7-Hydroxy-4-benzopyrone

>  <Target> (497)
Src

>  <Form> (497)
free base

>  <CAS> (497)
59887-89-7

>  <URL> (497)
https://www.selleckchem.com/products/7-hydroxy-4-chromone.html

$$$$
S5505 2'-deoxyuridine.cdx
csChFnd80/12052509052D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.9326    3.3102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9326    4.7102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091    2.4727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0524    2.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7442    5.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    5.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204    1.1283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6072    1.1377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7264    6.8209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5317    4.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1364    6.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4285    0.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038    7.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038    8.9369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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  8 13  1  6  0  0  0
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 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (498)
499

>  <Formula> (498)
C9H12N2O5

>  <MolWeight> (498)
228.20198

>  <Cat> (498)
S5505

>  <Name> (498)
2¡¯-deoxyuridine

>  <Synonyms> (498)
dU, 2'-dU

>  <Target> (498)
DNA/RNA Synthesis

>  <Form> (498)
Nucleoside

>  <CAS> (498)
951-78-0

>  <URL> (498)
https://www.selleckchem.com/products/2-deoxyuridine.html

$$$$
S5640 Ethyl caffeate.cdx
csChFnd80/12052509052D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6649    3.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    2.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4619    4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866    4.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403    3.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0896    3.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4060    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3112    4.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5143    3.4190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3299    5.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7359    4.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9389    3.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
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 10 12  1  0  0  0  0
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 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (499)
500

>  <Formula> (499)
C11H12O4

>  <MolWeight> (499)
208.21058

>  <Cat> (499)
S5640

>  <Name> (499)
Ethyl caffeate

>  <Synonyms> (499)
ETHYL 3, 4-DIHYDROXYCINNAMATE

>  <Target> (499)
COX,NF-¦ÊB,NOS,PGES

>  <Form> (499)
Ester 

>  <CAS> (499)
102-37-4

>  <URL> (499)
https://www.selleckchem.com/products/ethyl-caffeate.html

$$$$
S5600 Flavokawain A.cdx
csChFnd80/12052509052D

 23 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
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 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (500)
501

>  <Formula> (500)
C18H18O5

>  <MolWeight> (500)
314.33252

>  <Cat> (500)
S5600

>  <Name> (500)
Flavokawain A

>  <Synonyms> (500)
2'-HYDROXY-4, 4', 6'-TRIMETHOXYCHALCONE

>  <Target> (500)
Bcl-2,IAP,Survivin

>  <Form> (500)
free base

>  <CAS> (500)
3420-72-2

>  <URL> (500)
https://www.selleckchem.com/products/flavokawain-a.html

$$$$
S5680 (-)-Verbenone.cdx
csChFnd80/12052509052D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.3880    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6005    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0257    4.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0253    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  5  9  2  0  0  0  0
  3 10  1  0  0  0  0
  6 11  1  6  0  0  0
  2 11  1  6  0  0  0
M  END
>  <Mol_ID> (501)
502

>  <Formula> (501)
C10H14O

>  <MolWeight> (501)
150.21756

>  <Cat> (501)
S5680

>  <Name> (501)
(-)-Verbenone

>  <Synonyms> (501)
2-Pinen-4-one

>  <Target> (501)
Others

>  <Form> (501)
free base

>  <CAS> (501)
1196-01-6

>  <URL> (501)
https://www.selleckchem.com/products/verbenone.html

$$$$
S5732 Sebacic acid.cdx
csChFnd80/12052509052D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 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
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (502)
503

>  <Formula> (502)
C10H18O4

>  <MolWeight> (502)
202.24752

>  <Cat> (502)
S5732

>  <Name> (502)
Sebacic acid

>  <Synonyms> (502)
1,8-Octanedicarboxylic acid

>  <Target> (502)
Others

>  <Form> (502)
free base

>  <CAS> (502)
111-20-6

>  <URL> (502)
https://www.selleckchem.com/products/sebacic-acid.html

$$$$
S5733 Stearic acid.cdx
csChFnd80/12052509052D

 20 19  0  0  0  0  0  0  0  0999 V2000
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    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
   15.7617    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
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6114    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (503)
504

>  <Formula> (503)
C18H36O2

>  <MolWeight> (503)
284.47724

>  <Cat> (503)
S5733

>  <Name> (503)
Stearic acid

>  <Synonyms> (503)
Octadecanoic acid, Isostearic acid, Cetylacetic acid

>  <Target> (503)
Others

>  <Form> (503)
free base

>  <CAS> (503)
57-11-4

>  <URL> (503)
https://www.selleckchem.com/products/stearic-acid.html

$$$$
S5676 Zearalenone.cdx
csChFnd80/12052509052D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.6552    0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4385    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8771    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    2.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8771    2.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218    0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0938    0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218    2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    4.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0938    2.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8771    4.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3105    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3105    2.7698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5323    0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5323    2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3105    4.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7490    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7490    2.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9657    0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9657    2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1876    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  1  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (504)
505

>  <Formula> (504)
C18H22O5

>  <MolWeight> (504)
318.36428

>  <Cat> (504)
S5676

>  <Name> (504)
Zearalenone

>  <Synonyms> (504)
F2 toxin, RAL

>  <Target> (504)
Estrogen/progestogen Receptor

>  <Form> (504)
free base

>  <CAS> (504)
17924-92-4

>  <URL> (504)
https://www.selleckchem.com/products/zearalenone.html

$$$$

csChFnd80/12052509052D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  6  8  1  6  0  0  0
  6  9  1  1  0  0  0
M  END
>  <Mol_ID> (505)
506

>  <Formula> (505)
C6H10O3

>  <MolWeight> (505)
130.1418

>  <Cat> (505)
S4412

>  <Name> (505)
DL-Mevalonic Acid Lactone

>  <Synonyms> (505)
DL-Mevalolactone, (¡À)-Mevalonolactone

>  <Target> (505)
Others

>  <Form> (505)
Free Base

>  <CAS> (505)
674-26-0

>  <URL> (505)
http://www.selleckchem.com/products/dl-mevalonic-acid-Lactone.html

$$$$

csChFnd80/12052509052D

 12 11  0  0  0  0  0  0  0  0999 V2000
    8.4858    2.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8521    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    2.1021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6337    3.5021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4273    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0610    2.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0586    3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
  3 11  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
>  <Mol_ID> (506)
507

>  <Formula> (506)
C6H12O6

>  <MolWeight> (506)
180.15588

>  <Cat> (506)
S5176

>  <Name> (506)
Fructose

>  <Synonyms> (506)
D-(-)-Fructose, Fruit sugar, levulose, fructosteril, D-fructofuranose, D-arabino-hexulose

>  <Target> (506)
Others

>  <Form> (506)
Free Base

>  <CAS> (506)
57-48-7

>  <URL> (506)
http://www.selleckchem.com/products/fructose.html

$$$$

csChFnd80/12052509052D

 21 20  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    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
    8.4870    4.9000    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
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (507)
508

>  <Formula> (507)
C19H32O2

>  <MolWeight> (507)
292.45618

>  <Cat> (507)
S5682

>  <Name> (507)
Methyl linolenate

>  <Synonyms> (507)
Linolenic acid methyl ester, Methyl alpha-linolenate

>  <Target> (507)
Others

>  <Form> (507)
Free Base

>  <CAS> (507)
301-00-8

>  <URL> (507)
http://www.selleckchem.com/products/methyl-linolenate.html

$$$$

csChFnd80/12052509052D

 19 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7507    0.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138    5.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3965    2.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1430    0.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9659    1.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
  9 12  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (508)
509

>  <Formula> (508)
C15H8N2O2

>  <MolWeight> (508)
248.23622

>  <Cat> (508)
S5686

>  <Name> (508)
Tryptanthrin

>  <Synonyms> (508)
N/A

>  <Target> (508)
Immunology & Inflammation related

>  <Form> (508)
Free Base

>  <CAS> (508)
13220-57-0

>  <URL> (508)
http://www.selleckchem.com/products/tryptanthrin.html

$$$$

csChFnd80/12052509052D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.0124    1.9124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6497    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (509)
510

>  <Formula> (509)
C12H20O2

>  <MolWeight> (509)
196.286

>  <Cat> (509)
S5691

>  <Name> (509)
Terpinyl Acetate

>  <Synonyms> (509)
alpha-Terpinyl acetate

>  <Target> (509)
Others

>  <Form> (509)
Acetate

>  <CAS> (509)
80-26-2

>  <URL> (509)
http://www.selleckchem.com/products/terpinyl-acetate.html

$$$$

csChFnd80/12052509052D

 20 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    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
    6.0622    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
    6.0622    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
    7.2746    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
    7.2746    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
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (510)
511

>  <Formula> (510)
C18H30O2

>  <MolWeight> (510)
278.4296

>  <Cat> (510)
S5743

>  <Name> (510)
¦Ã-Linolenic acid

>  <Synonyms> (510)
N/A

>  <Target> (510)
Others

>  <Form> (510)
Free Base

>  <CAS> (510)
506-26-3

>  <URL> (510)
http://www.selleckchem.com/products/linolenic-acid.html

$$$$

csChFnd80/12052509052D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0590    0.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0492    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    0.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351    2.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616    2.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6260    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4715    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <Mol_ID> (511)
512

>  <Formula> (511)
C11H14O2

>  <MolWeight> (511)
178.22766

>  <Cat> (511)
S5755

>  <Name> (511)
Methyl Eugenol

>  <Synonyms> (511)
4-allylveratrole, eugenyl methyl ether, O-methyleugenol

>  <Target> (511)
Others

>  <Form> (511)
Free Base

>  <CAS> (511)
93-15-2

>  <URL> (511)
http://www.selleckchem.com/products/methyl-eugenol.html

$$$$

csChFnd80/12052509052D

 21 20  0  0  0  0  0  0  0  0999 V2000
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    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
   18.1865    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
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 O   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
   23.0363    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (512)
513

>  <Formula> (512)
C19H38O2

>  <MolWeight> (512)
298.50382

>  <Cat> (512)
S5756

>  <Name> (512)
Methyl Stearate

>  <Synonyms> (512)
Methyl Octadecanoate, Stearic Acid methyl ester

>  <Target> (512)
Others

>  <Form> (512)
Free Base

>  <CAS> (512)
112-61-8

>  <URL> (512)
http://www.selleckchem.com/products/methyl-stearate.html

$$$$

csChFnd80/12052509052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    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
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    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
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  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  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (513)
514

>  <Formula> (513)
C10H12O2

>  <MolWeight> (513)
164.20108

>  <Cat> (513)
S5757

>  <Name> (513)
Isoeugenol

>  <Synonyms> (513)
4-Propenylguaiacol

>  <Target> (513)
Anti-infection

>  <Form> (513)
Free Base

>  <CAS> (513)
97-54-1

>  <URL> (513)
http://www.selleckchem.com/products/isoeugenol.html

$$$$

csChFnd80/12052509052D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
>  <Mol_ID> (514)
515

>  <Formula> (514)
C10H10O3

>  <MolWeight> (514)
178.1846

>  <Cat> (514)
S5758

>  <Name> (514)
2-Methoxycinnamic acid

>  <Synonyms> (514)
AI3-11206

>  <Target> (514)
Others

>  <Form> (514)
Free Base

>  <CAS> (514)
6099-03-2

>  <URL> (514)
http://www.selleckchem.com/products/2-methoxycinnamic-acid.html

$$$$

csChFnd80/12052509052D

 21 20  0  0  0  0  0  0  0  0999 V2000
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (515)
516

>  <Formula> (515)
C19H34O2

>  <MolWeight> (515)
294.47206

>  <Cat> (515)
S5759

>  <Name> (515)
Methyl linoleate

>  <Synonyms> (515)
Linoleic acid methyl ester

>  <Target> (515)
Others

>  <Form> (515)
Free Base

>  <CAS> (515)
112-63-0

>  <URL> (515)
http://www.selleckchem.com/products/methyl-linoleate.html

$$$$

csChFnd80/12052509052D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    2.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9159    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4371    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2947    1.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    0.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  3  1  0  0  0  0
  1  2  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (516)
517

>  <Formula> (516)
C6H8O7

>  <MolWeight> (516)
192.12352

>  <Cat> (516)
S5761

>  <Name> (516)
Citric acid

>  <Synonyms> (516)
N/A

>  <Target> (516)
Others

>  <Form> (516)
Free Base

>  <CAS> (516)
77-92-9

>  <URL> (516)
http://www.selleckchem.com/products/citric-acid.html

$$$$

csChFnd80/12052509052D

 21 20  0  0  0  0  0  0  0  0999 V2000
    9.6877    8.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4767    9.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8935    9.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2657    8.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1045    8.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546    9.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3154    9.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    8.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5266    8.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    6.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7375    8.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    6.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9483    8.2928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7375   10.3929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    4.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1573    8.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    4.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    2.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (517)
518

>  <Formula> (517)
C19H36O2

>  <MolWeight> (517)
296.48794

>  <Cat> (517)
S5762

>  <Name> (517)
Methyl Oleate

>  <Synonyms> (517)
oleic acid methyl ester, Methyl cis-9-Octadecenoate

>  <Target> (517)
Others

>  <Form> (517)
Free Base

>  <CAS> (517)
112-62-9

>  <URL> (517)
http://www.selleckchem.com/products/methyl-oleate.html

$$$$

csChFnd80/12052509052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4243    3.4998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4243    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6380    4.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2138    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.4998    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  1  0  0  0
M  END
>  <Mol_ID> (518)
519

>  <Formula> (518)
C6H12O6

>  <MolWeight> (518)
180.15588

>  <Cat> (518)
S5763

>  <Name> (518)
D-Mannose

>  <Synonyms> (518)
N/A

>  <Target> (518)
Others

>  <Form> (518)
Free Base

>  <CAS> (518)
3458-28-4

>  <URL> (518)
http://www.selleckchem.com/products/d-mannose.html

$$$$

csChFnd80/12052509052D

 20 19  0  0  0  0  0  0  0  0999 V2000
    8.4765    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9023    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1178    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1178    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3334    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3281    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1178    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    6.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9023    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4765    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (519)
520

>  <Formula> (519)
C18H32O2

>  <MolWeight> (519)
280.44548

>  <Cat> (519)
S5821

>  <Name> (519)
Linoleic acid

>  <Synonyms> (519)
9,12-octadecadienoic acid

>  <Target> (519)
Others

>  <Form> (519)
Free Base

>  <CAS> (519)
60-33-3

>  <URL> (519)
http://www.selleckchem.com/products/linoleic-acid.html

$$$$

csChFnd80/12052509052D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4202    2.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    0.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726    2.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (520)
521

>  <Formula> (520)
C9H10O

>  <MolWeight> (520)
134.1751

>  <Cat> (520)
S5824

>  <Name> (520)
Cinnamyl alcohol

>  <Synonyms> (520)
N/A

>  <Target> (520)
PPAR

>  <Form> (520)
Free Base

>  <CAS> (520)
104-54-1

>  <URL> (520)
http://www.selleckchem.com/products/cinnamyl-alcohol.html

$$$$

csChFnd80/12052509052D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 10  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
M  END
>  <Mol_ID> (521)
522

>  <Formula> (521)
C12H14O4

>  <MolWeight> (521)
222.23716

>  <Cat> (521)
S5826

>  <Name> (521)
Monobutyl phthalate

>  <Synonyms> (521)
N/A

>  <Target> (521)
Others

>  <Form> (521)
Free Base

>  <CAS> (521)
131-70-4

>  <URL> (521)
http://www.selleckchem.com/products/monobutyl-phthalate.html

$$$$

csChFnd80/12052509052D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  3  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
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
>  <Mol_ID> (522)
523

>  <Formula> (522)
C12H22O2

>  <MolWeight> (522)
198.30188

>  <Cat> (522)
S5827

>  <Name> (522)
Citronellyl acetate

>  <Synonyms> (522)
Citronellol acetate

>  <Target> (522)
Others

>  <Form> (522)
Free Base

>  <CAS> (522)
150-84-5

>  <URL> (522)
http://www.selleckchem.com/products/citronellyl-acetate.html

$$$$

csChFnd80/12052509052D

 21 20  0  0  0  0  0  0  0  0999 V2000
   16.9741    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  7 21  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (523)
524

>  <Formula> (523)
C17H34O4

>  <MolWeight> (523)
302.44946

>  <Cat> (523)
S5829

>  <Name> (523)
Monomyristin

>  <Synonyms> (523)
Glyceryl myristate; 2,3-Dihydroxypropyl tetradecanoate

>  <Target> (523)
Fungal

>  <Form> (523)
Free Base

>  <CAS> (523)
589-68-4

>  <URL> (523)
http://www.selleckchem.com/products/monomyristin.html

$$$$

csChFnd80/12052509052D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2196    4.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    5.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077    2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325    6.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076    6.2917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
>  <Mol_ID> (524)
525

>  <Formula> (524)
C7H6O2

>  <MolWeight> (524)
122.12134

>  <Cat> (524)
S6008

>  <Name> (524)
p-Hydroxybenzaldehyde

>  <Synonyms> (524)
4-Hydroxybenzaldehyde, 4-Formylphenol, p-Formylphenol

>  <Target> (524)
GABA Receptor

>  <Form> (524)
free base

>  <CAS> (524)
123-08-0

>  <URL> (524)
http://www.selleck.cn/products/p-hydroxybenzaldehyde.html

$$$$

csChFnd80/12052509052D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (525)
526

>  <Formula> (525)
C8H14O2

>  <MolWeight> (525)
142.19556

>  <Cat> (525)
S6162

>  <Name> (525)
2-Octenoic acid

>  <Synonyms> (525)
2-Octenoate

>  <Target> (525)
Others

>  <Form> (525)
free base

>  <CAS> (525)
1871-67-6

>  <URL> (525)
http://www.selleck.cn/products/2-octenoic-acid.html

$$$$

csChFnd80/12052509052D

 16 15  0  0  0  0  0  0  0  0999 V2000
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (526)
527

>  <Formula> (526)
C12H20O4

>  <MolWeight> (526)
228.2848

>  <Cat> (526)
S6163

>  <Name> (526)
Traumatic acid

>  <Synonyms> (526)
Trans-2-dodecenedioic acid

>  <Target> (526)
Others

>  <Form> (526)
free base

>  <CAS> (526)
6402-36-4

>  <URL> (526)
http://www.selleck.cn/products/traumatic-acid.html

$$$$

csChFnd80/12052509052D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <Mol_ID> (527)
528

>  <Formula> (527)
C10H18O

>  <MolWeight> (527)
154.24932

>  <Cat> (527)
S6164

>  <Name> (527)
(-)-Citronellal

>  <Synonyms> (527)
N/A

>  <Target> (527)
Others

>  <Form> (527)
free base

>  <CAS> (527)
5949-05-3

>  <URL> (527)
http://www.selleck.cn/products/citronellal.html

$$$$

csChFnd80/12052509052D

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.7000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.2746    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
    4.2000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    7.2746    0.0000 C   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
    8.4000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    8.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (528)
529

>  <Formula> (528)
C20H32O2

>  <MolWeight> (528)
304.46688

>  <Cat> (528)
S6185

>  <Name> (528)
Arachidonic acid

>  <Synonyms> (528)
Arachidonate

>  <Target> (528)
Anti-infection,Immunology & Inflammation related

>  <Form> (528)
free base

>  <CAS> (528)
506-32-1

>  <URL> (528)
http://www.selleck.cn/products/arachidonic-acid.html

$$$$

csChFnd80/12052509052D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    2.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111    2.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111    0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    4.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    5.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7554    2.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3554    0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2665    0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
>  <Mol_ID> (529)
530

>  <Formula> (529)
C15H24O

>  <MolWeight> (529)
220.35046

>  <Cat> (529)
S6202

>  <Name> (529)
Butylated hydroxytoluene

>  <Synonyms> (529)
dibutylhydroxytoluene, Dibutylated hydroxytoluene, AO-29, BHT

>  <Target> (529)
Others

>  <Form> (529)
free base

>  <CAS> (529)
128-37-0

>  <URL> (529)
http://www.selleck.cn/products/butylated-hydroxytoluene.html

$$$$

csChFnd80/12052509052D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    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
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
M  END
>  <Mol_ID> (530)
531

>  <Formula> (530)
C4H8S

>  <MolWeight> (530)
88.17132

>  <Cat> (530)
S6204

>  <Name> (530)
Allyl Methyl Sulfide

>  <Synonyms> (530)
3-Methylthio-1-propene

>  <Target> (530)
Others

>  <Form> (530)
free base

>  <CAS> (530)
10152-76-8

>  <URL> (530)
http://www.selleck.cn/products/allyl-methyl-sulfide.html

$$$$

csChFnd80/12052509052D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <Mol_ID> (531)
532

>  <Formula> (531)
C5H8O3

>  <MolWeight> (531)
116.11522

>  <Cat> (531)
S6207

>  <Name> (531)
Levulinic acid

>  <Synonyms> (531)
4-oxopentanoic acid, ¦Â-Acetylpropionic acid, 3-Acetopropionic acid, ¦Ã-ketovaleric acid

>  <Target> (531)
Others

>  <Form> (531)
free base

>  <CAS> (531)
123-76-2

>  <URL> (531)
http://www.selleck.cn/products/levulinic-acid.html

$$$$

csChFnd80/12052509052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (532)
533

>  <Formula> (532)
C10H10O2

>  <MolWeight> (532)
162.1852

>  <Cat> (532)
S6221

>  <Name> (532)
Methyl cinnamate

>  <Synonyms> (532)
N/A

>  <Target> (532)
AMPK,CaMK,Tyrosinase

>  <Form> (532)
free base

>  <CAS> (532)
103-26-4

>  <URL> (532)
http://www.selleck.cn/products/methyl-cinnamate.html

$$$$

csChFnd80/12052509052D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4332    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    2.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8606    2.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    4.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793    2.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (533)
534

>  <Formula> (533)
C7H7NO2

>  <MolWeight> (533)
137.13598

>  <Cat> (533)
S6231

>  <Name> (533)
Methyl nicotinate

>  <Synonyms> (533)
methyl pyridine-3-carboxylate

>  <Target> (533)
Others

>  <Form> (533)
free base

>  <CAS> (533)
93-60-7

>  <URL> (533)
http://www.selleck.cn/products/methyl-nicotinate.html

$$$$

csChFnd80/12052509052D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.6374    1.4002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4250    2.1001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8499    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    1.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (534)
535

>  <Formula> (534)
C4H6O6

>  <MolWeight> (534)
150.08684

>  <Cat> (534)
S6233

>  <Name> (534)
Tartaric acid

>  <Synonyms> (534)
2,3-Dihydroxysuccinic acid; Threaric acid; Racemic acid; Uvic acid; Paratartaric acid; Winestone

>  <Target> (534)
Others

>  <Form> (534)
free base

>  <CAS> (534)
87-69-4

>  <URL> (534)
http://www.selleck.cn/products/tartaric-acid.html

$$$$

csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4240    2.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    2.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4317    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409    2.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    4.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0494    2.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409    0.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (535)
536

>  <Formula> (535)
C9H8O2

>  <MolWeight> (535)
148.15862

>  <Cat> (535)
S6009

>  <Name> (535)
1-Phenyl-1,2-propanedione

>  <Synonyms> (535)
Acetyl benzoyl

>  <Target> (535)
Others

>  <Form> (535)
free base

>  <CAS> (535)
579-07-7

>  <URL> (535)
http://www.selleck.cn/products/1-phenyl-1-2-propanedione.html

$$$$

csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (536)
537

>  <Formula> (536)
C8H8O3

>  <MolWeight> (536)
152.14732

>  <Cat> (536)
S6025

>  <Name> (536)
3-Methoxybenzoic acid

>  <Synonyms> (536)
m-Anisic acid, 3-Methoxybenzoate, 3-Anisic acid, m-Methylsalicylic acid

>  <Target> (536)
Others

>  <Form> (536)
free base

>  <CAS> (536)
586-38-9

>  <URL> (536)
http://www.selleck.cn/products/3-methoxybenzoic-acid.html

$$$$

csChFnd80/12052509052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4243    3.4998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4243    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6380    4.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2138    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.4998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  6  0  0  0
  7  9  1  0  0  0  0
  9 12  1  6  0  0  0
M  END
>  <Mol_ID> (537)
538

>  <Formula> (537)
C6H12O6

>  <MolWeight> (537)
180.15588

>  <Cat> (537)
S6028

>  <Name> (537)
¦Á-D-Glucose anhydrous

>  <Synonyms> (537)
N/A

>  <Target> (537)
Others

>  <Form> (537)
free base

>  <CAS> (537)
492-62-6

>  <URL> (537)
http://www.selleck.cn/products/a-d-glucose-anhydrous.html

$$$$

csChFnd80/12052509052D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4245    2.1215    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2249    1.3998    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6493    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992    3.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <Mol_ID> (538)
539

>  <Formula> (538)
C4H10O2

>  <MolWeight> (538)
90.121

>  <Cat> (538)
S6040

>  <Name> (538)
2,3-Butanediol (mixture of isomers)

>  <Synonyms> (538)
Dimethylene glycol; 2,3-Dihydroxybutane; Butan-2,3-diol; 2,3-Butylene glycol

>  <Target> (538)
Others

>  <Form> (538)
free base

>  <CAS> (538)
513-85-9

>  <URL> (538)
http://www.selleck.cn/products/butanediol-mixture-of-isomers.html

$$$$

csChFnd80/12052509052D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2745    1.3881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655    2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8428    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    2.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    3.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4180    0.0119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (539)
540

>  <Formula> (539)
C5H12O5

>  <MolWeight> (539)
152.14578

>  <Cat> (539)
S6045

>  <Name> (539)
L-Arabinitol

>  <Synonyms> (539)
L-lyxitol

>  <Target> (539)
Others

>  <Form> (539)
free base

>  <CAS> (539)
7643-75-6

>  <URL> (539)
http://www.selleck.cn/products/l-arabinitol.html

$$$$

csChFnd80/12052509052D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.4953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0648    4.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6400    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8443    2.0953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0703    5.5906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0540    1.3906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854    6.2859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8606    6.2953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4194    2.1047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2151    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    5.5812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2908    7.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    7.6952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    1.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7103    6.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897    4.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357    6.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7157    7.6765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9200    5.5718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  6  0  0  0
 10 16  1  0  0  0  0
 10 17  1  1  0  0  0
 11 18  1  1  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  6  0  0  0
 16 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
M  END
>  <Mol_ID> (540)
541

>  <Formula> (540)
C12H22O11

>  <MolWeight> (540)
342.29648

>  <Cat> (540)
S6047

>  <Name> (540)
Lactose

>  <Synonyms> (540)
N/A

>  <Target> (540)
Others

>  <Form> (540)
free base

>  <CAS> (540)
63-42-3

>  <URL> (540)
http://www.selleck.cn/products/lactose.html

$$$$

csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2310    2.1029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4111    2.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0056    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0233    0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    4.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6221    4.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    6.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (541)
542

>  <Formula> (541)
C10H14O

>  <MolWeight> (541)
150.21756

>  <Cat> (541)
S6049

>  <Name> (541)
(+)-(S)-Carvone

>  <Synonyms> (541)
N/A

>  <Target> (541)
Others

>  <Form> (541)
free base

>  <CAS> (541)
2244-16-8

>  <URL> (541)
http://www.selleck.cn/products/s-carvone.html

$$$$

csChFnd80/12052509052D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4230    2.1033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2107    1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    3.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    3.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (542)
543

>  <Formula> (542)
C10H16

>  <MolWeight> (542)
136.23404

>  <Cat> (542)
S6055

>  <Name> (542)
(S)-(?)-Limonene

>  <Synonyms> (542)
N/A

>  <Target> (542)
Others

>  <Form> (542)
free base

>  <CAS> (542)
5989-54-8

>  <URL> (542)
http://www.selleck.cn/products/limonene.html

$$$$

csChFnd80/12052509052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.8090    3.7858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8090    2.3673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3952    3.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105    5.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859    2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092    1.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551    5.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9241    5.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133    0.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7743    4.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7341    2.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8995    3.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1742    4.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    4.9982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    1.1549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 16  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  5  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (543)
544

>  <Formula> (543)
C15H24

>  <MolWeight> (543)
204.35106

>  <Cat> (543)
S6058

>  <Name> (543)
¦Â-Caryophyllene

>  <Synonyms> (543)
N/A

>  <Target> (543)
Immunology & Inflammation related

>  <Form> (543)
free base

>  <CAS> (543)
87-44-5

>  <URL> (543)
http://www.selleck.cn/products/caryophyllene.html

$$$$

csChFnd80/12052509052D

  7  6  0  0  0  0  0  0  0  0999 V2000
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (544)
545

>  <Formula> (544)
C6H12O

>  <MolWeight> (544)
100.15888

>  <Cat> (544)
S6059

>  <Name> (544)
cis-3-Hexen-1-ol

>  <Synonyms> (544)
Leaf alcohol

>  <Target> (544)
Others

>  <Form> (544)
free base

>  <CAS> (544)
928-96-1

>  <URL> (544)
http://www.selleck.cn/products/cis-3-hexen-1-ol.html

$$$$

csChFnd80/12052509052D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6302    2.1045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8458    2.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    2.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0446    2.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458    4.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    0.7004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
M  END
>  <Mol_ID> (545)
546

>  <Formula> (545)
C7H12O3

>  <MolWeight> (545)
144.16838

>  <Cat> (545)
S6069

>  <Name> (545)
trans-4-Hydroxycyclohexanecarboxylic Acid

>  <Synonyms> (545)
N/A

>  <Target> (545)
Others

>  <Form> (545)
free base

>  <CAS> (545)
3685-26-5

>  <URL> (545)
http://www.selleck.cn/products/trans-4-hydroxycyclohexanecarboxylic-acid.html

$$$$

csChFnd80/12052509052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (546)
547

>  <Formula> (546)
C9H10O3

>  <MolWeight> (546)
166.1739

>  <Cat> (546)
S6074

>  <Name> (546)
3-(3-Hydroxyphenyl)propionic Acid

>  <Synonyms> (546)
m-Hydroxyphenylpropionic acid, 3-Hydroxyhydrocinnamic acid

>  <Target> (546)
Others

>  <Form> (546)
free base

>  <CAS> (546)
621-54-5

>  <URL> (546)
http://www.selleck.cn/products/3-3-hydroxyphenyl-propionic-acid.html

$$$$

csChFnd80/12052509052D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.5488    1.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333    0.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    2.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9490    1.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103    2.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6492    0.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6492    2.7419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5  6  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (547)
548

>  <Formula> (547)
C6H6O4

>  <MolWeight> (547)
142.10944

>  <Cat> (547)
S6081

>  <Name> (547)
5-Hydroxymethyl-2-furancarboxylic acid

>  <Synonyms> (547)
N/A

>  <Target> (547)
Others

>  <Form> (547)
free base

>  <CAS> (547)
6338-41-6

>  <URL> (547)
http://www.selleck.cn/products/5-hydroxymethyl-2-furancarboxylic-acid.html

$$$$

csChFnd80/12052509052D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   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    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (548)
549

>  <Formula> (548)
C9H11NO4

>  <MolWeight> (548)
197.18794

>  <Cat> (548)
S6083

>  <Name> (548)
DL-Dopa

>  <Synonyms> (548)
3,4-Dihydroxy-DL-phenylalanine

>  <Target> (548)
Others

>  <Form> (548)
free base

>  <CAS> (548)
63-84-3

>  <URL> (548)
http://www.selleck.cn/products/dl-dopa.html

$$$$

csChFnd80/12052509052D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.7178    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7178    2.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    3.4809    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2714    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    5.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    2.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714    2.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3656    4.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    4.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4791    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7154    4.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9517    3.4809    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.2231    4.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    2.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3455    3.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5994    4.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8007    3.4548    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.0896    4.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8272    2.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2909    3.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5186    4.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6936    3.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6936    1.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9210    4.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 11  2  0  0  0  0
 11 16  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
 19 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
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (549)
550

>  <Formula> (549)
C29H50O2

>  <MolWeight> (549)
430.7061

>  <Cat> (549)
S6104

>  <Name> (549)
(¡À)-¦Á-Tocopherol

>  <Synonyms> (549)
N/A

>  <Target> (549)
Vitamin

>  <Form> (549)
free base

>  <CAS> (549)
10191-41-0

>  <URL> (549)
http://www.selleck.cn/products/tocopherol.html

$$$$

csChFnd80/12052509052D

 15 14  0  0  0  0  0  0  0  0999 V2000
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (550)
551

>  <Formula> (550)
C13H26O2

>  <MolWeight> (550)
214.34434

>  <Cat> (550)
S6113

>  <Name> (550)
Tridecanoic acid

>  <Synonyms> (550)
Tridecylic acid

>  <Target> (550)
Others

>  <Form> (550)
free base

>  <CAS> (550)
638-53-9

>  <URL> (550)
http://www.selleck.cn/products/tridecanoic-acid.html

$$$$

csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.2786    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2725    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2725    3.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5880    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (551)
552

>  <Formula> (551)
C10H18O

>  <MolWeight> (551)
154.24932

>  <Cat> (551)
S6118

>  <Name> (551)
Terpinen-4-ol

>  <Synonyms> (551)
N/A

>  <Target> (551)
Fungal

>  <Form> (551)
free base

>  <CAS> (551)
562-74-3

>  <URL> (551)
http://www.selleck.cn/products/terpinen-4-ol.html

$$$$

csChFnd80/12052509052D

 34 36  0  0  0  0  0  0  0  0999 V2000
    5.6090    2.4448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3072    3.6541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2135    2.4448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3239    1.2066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6838    3.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6069    4.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5151    3.6545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7159    1.2066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6273    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3864    2.4372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3039    6.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012    4.8428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115    3.6545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3991    0.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8060    2.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5048    6.0490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4283    4.8378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4049    2.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5101    3.6567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1049    6.0490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2080    7.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    4.8691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9099    3.6567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4041    7.2626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6105    7.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4961    6.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    4.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6111    4.8712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6175    2.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8897    6.0572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8401    6.8599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0015    4.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6004    7.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
 10  5  1  6  0  0  0
  6 11  1  0  0  0  0
  7 12  1  6  0  0  0
  7 13  1  0  0  0  0
  8 14  1  6  0  0  0
  8 10  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  6  0  0  0
 19 15  1  6  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 17 22  1  1  0  0  0
 17 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  6  0  0  0
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  1  0  0  0
 24 29  1  0  0  0  0
 24 30  1  1  0  0  0
 31 27  1  6  0  0  0
 28 32  1  0  0  0  0
 29 33  1  6  0  0  0
 29 31  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (552)
553

>  <Formula> (552)
C18H32O16

>  <MolWeight> (552)
504.43708

>  <Cat> (552)
S6121

>  <Name> (552)
Maltotriose

>  <Synonyms> (552)
N/A

>  <Target> (552)
Others

>  <Form> (552)
free base

>  <CAS> (552)
1109-28-0

>  <URL> (552)
http://www.selleck.cn/products/maltotriose.html

$$$$

csChFnd80/12052509052D

 63 62  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  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
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    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
   10.9119    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  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 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  2  0  0  0  0
 35 38  2  0  0  0  0
 36 39  2  0  0  0  0
 37 40  1  0  0  0  0
 38 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 43  1  0  0  0  0
 41 44  1  0  0  0  0
 42 45  1  0  0  0  0
 43 46  2  0  0  0  0
 44 47  2  0  0  0  0
 45 48  2  0  0  0  0
 46 49  1  0  0  0  0
 47 50  1  0  0  0  0
 48 51  1  0  0  0  0
 49 52  1  0  0  0  0
 50 53  1  0  0  0  0
 51 54  1  0  0  0  0
 52 55  1  0  0  0  0
 53 56  1  0  0  0  0
 54 57  1  0  0  0  0
 55 58  1  0  0  0  0
 56 59  1  0  0  0  0
 57 60  1  0  0  0  0
 58 61  1  0  0  0  0
 59 62  1  0  0  0  0
 60 63  1  0  0  0  0
M  END
>  <Mol_ID> (553)
554

>  <Formula> (553)
C57H98O6

>  <MolWeight> (553)
879.38442

>  <Cat> (553)
S6125

>  <Name> (553)
Glycerol trilinoleate

>  <Synonyms> (553)
Trilinolein

>  <Target> (553)
Others

>  <Form> (553)
free base

>  <CAS> (553)
537-40-6

>  <URL> (553)
http://www.selleck.cn/products/glycerol-trilinoleate.html

$$$$

csChFnd80/12052509052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    6.0448    2.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365    2.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365    0.6823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191    2.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0448    4.1485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    2.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    2.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (554)
555

>  <Formula> (554)
C9H8O3

>  <MolWeight> (554)
164.15802

>  <Cat> (554)
S6131

>  <Name> (554)
2-Oxo-3-phenylpropanoic acid

>  <Synonyms> (554)
Phenylpyruvic acid

>  <Target> (554)
Others

>  <Form> (554)
free base

>  <CAS> (554)
156-06-9

>  <URL> (554)
http://www.selleck.cn/products/2-oxo-3-phenylpropanoic-acid.html

$$$$

csChFnd80/12052509052D

 20 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
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (555)
556

>  <Formula> (555)
C16H30O4

>  <MolWeight> (555)
286.407

>  <Cat> (555)
S6147

>  <Name> (555)
Hexadecanedioic acid

>  <Synonyms> (555)
Thapsic acid, Hexadecanedioate, Palmitic acid

>  <Target> (555)
Others

>  <Form> (555)
free base

>  <CAS> (555)
505-54-4

>  <URL> (555)
http://www.selleck.cn/products/hexadecanedioic-acid.html

$$$$

csChFnd80/12052509052D

 19 18  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    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
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (556)
557

>  <Formula> (556)
C17H28O2

>  <MolWeight> (556)
264.40302

>  <Cat> (556)
S6150

>  <Name> (556)
Farnesyl Acetate (mixture of isomers)

>  <Synonyms> (556)
N/A

>  <Target> (556)
Others

>  <Form> (556)
free base

>  <CAS> (556)
29548-30-9

>  <URL> (556)
http://www.selleck.cn/products/farnesyl-acetate.html

$$$$

csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    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
    4.9000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 O   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    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (557)
558

>  <Formula> (557)
C7H6O4

>  <MolWeight> (557)
154.12014

>  <Cat> (557)
S6160

>  <Name> (557)
3,5-Dihydroxybenzoic acid

>  <Synonyms> (557)
¦Á-resorcylic acid

>  <Target> (557)
Others,Others

>  <Form> (557)
free base

>  <CAS> (557)
99-10-5

>  <URL> (557)
http://www.selleck.cn/products/3-5-dihydroxybenzoic-acid.html

$$$$

csChFnd80/12052509052D

 17 16  0  0  0  0  0  0  0  0999 V2000
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    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
   14.5492    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
   15.7617    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
   16.9741    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
   18.1865    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (558)
559

>  <Formula> (558)
C15H30O2

>  <MolWeight> (558)
242.3975

>  <Cat> (558)
S6234

>  <Name> (558)
Pentadecanoic acid

>  <Synonyms> (558)
N/A

>  <Target> (558)
Others

>  <Form> (558)
free base

>  <CAS> (558)
1002-84-2

>  <URL> (558)
http://www.selleck.cn/products/pentadecanoic-acid.html

$$$$

csChFnd80/12052509052D

 10  9  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (559)
560

>  <Formula> (559)
C5H6O5

>  <MolWeight> (559)
146.09814

>  <Cat> (559)
S6237

>  <Name> (559)
2-Ketoglutaric acid

>  <Synonyms> (559)
alpha-ketoglutarate, alpha-ketoglutaric acid, 2-oxoglutaric acid

>  <Target> (559)
Tyrosinase

>  <Form> (559)
free base

>  <CAS> (559)
328-50-7

>  <URL> (559)
http://www.selleck.cn/products/2-ketoglutaric-acid.html

$$$$

csChFnd80/12052509052D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
M  END
>  <Mol_ID> (560)
561

>  <Formula> (560)
C3H6O3

>  <MolWeight> (560)
90.07794

>  <Cat> (560)
S6250

>  <Name> (560)
L-Lactic acid

>  <Synonyms> (560)
N/A

>  <Target> (560)
Others

>  <Form> (560)
free base

>  <CAS> (560)
79-33-4

>  <URL> (560)
http://www.selleck.cn/products/l-lactic-acid.html

$$$$

csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4231    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    2.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    0.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2570    2.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    4.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (561)
562

>  <Formula> (561)
C9H10O2

>  <MolWeight> (561)
150.1745

>  <Cat> (561)
S6254

>  <Name> (561)
Hydrocinnamic acid

>  <Synonyms> (561)
3-phenylpropionic acid, Benzylacetic acid

>  <Target> (561)
Fungal

>  <Form> (561)
free base

>  <CAS> (561)
501-52-0

>  <URL> (561)
http://www.selleck.cn/products/hydrocinnamic-acid.html

$$$$

csChFnd80/12052509052D

 44 47  0  0  0  0  0  0  0  0999 V2000
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1645    8.6760    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  6  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 22  1  0  0  0  0
 24 29  1  1  0  0  0
 24 30  1  0  0  0  0
 25 31  1  1  0  0  0
 25 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  6  0  0  0
 34 32  1  1  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  6  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  6  0  0  0
 39 42  1  6  0  0  0
 39 40  1  0  0  0  0
 40 43  1  1  0  0  0
A   44
xH2O
M  END
>  <Mol_ID> (562)
563

>  <Formula> (562)
C27H30O16R

>  <MolWeight> (562)
610.5175

>  <Cat> (562)
S6264

>  <Name> (562)
Rutin hydrate

>  <Synonyms> (562)
Quercetin-3-O-rutinoside, Rutoside, Sophorin

>  <Target> (562)
Others

>  <Form> (562)
free base

>  <CAS> (562)
207671-50-9

>  <URL> (562)
http://www.selleck.cn/products/rutin-hydrate.html

$$$$

csChFnd80/12052509052D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4190    0.8126    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7346    0.3643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    2.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766    1.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414    2.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766    1.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (563)
564

>  <Formula> (563)
C6H10O2

>  <MolWeight> (563)
114.1424

>  <Cat> (563)
S6265

>  <Name> (563)
¦Ã-caprolactone

>  <Synonyms> (563)
N/A

>  <Target> (563)
Others

>  <Form> (563)
free base

>  <CAS> (563)
695-06-7

>  <URL> (563)
http://www.selleck.cn/products/caprolactone.html

$$$$

csChFnd80/12052509052D

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.1511    2.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    0.8281    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8213    2.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2889    3.0432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213    0.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2889    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (564)
566

>  <Formula> (564)
C5H8O2

>  <MolWeight> (564)
100.11582

>  <Cat> (564)
S6274

>  <Name> (564)
2-Methyltetrahydrofuran-3-one

>  <Synonyms> (564)
N/A

>  <Target> (564)
Others

>  <Form> (564)
free base

>  <CAS> (564)
3188-00-9

>  <URL> (564)
http://www.selleck.cn/products/methyltetrahydrofuran-3-one.html

$$$$

csChFnd80/12052509052D

 10 11  0  0  0  0  0  0  0  0999 V2000
    1.3980    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6104    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2487    3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7317    1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0353    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  6  9  1  1  0  0  0
  2  9  1  1  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (565)
567

>  <Formula> (565)
C10H16

>  <MolWeight> (565)
136.23404

>  <Cat> (565)
S6275

>  <Name> (565)
(?)-¦Â-Pinene

>  <Synonyms> (565)
Nopinene

>  <Target> (565)
Others

>  <Form> (565)
free base

>  <CAS> (565)
18172-67-3

>  <URL> (565)
http://www.selleck.cn/products/pinene.html

$$$$

csChFnd80/12052509052D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.2131    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    2.0902    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
    3.6294    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    2.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (566)
568

>  <Formula> (566)
C5H10O2

>  <MolWeight> (566)
102.1317

>  <Cat> (566)
S6287

>  <Name> (566)
3-Methylbutanoic acid

>  <Synonyms> (566)
Isovaleric acid, Delphinic acid, 3-Methylbutyric acid, Isopentanoic acid, ¦Â-methylbutyric acid

>  <Target> (566)
Others

>  <Form> (566)
free base

>  <CAS> (566)
503-74-2

>  <URL> (566)
http://www.selleck.cn/products/methylbutanoic-acid.html

$$$$

csChFnd80/12052509052D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (567)
569

>  <Formula> (567)
C4H6O5

>  <MolWeight> (567)
134.08744

>  <Cat> (567)
S6292

>  <Name> (567)
(S)-2-Hydroxysuccinic acid

>  <Synonyms> (567)
L-Malic acid

>  <Target> (567)
Others

>  <Form> (567)
free base

>  <CAS> (567)
97-67-6

>  <URL> (567)
http://www.selleck.cn/products/s-2-hydroxysuccinic-acid.html

$$$$

csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6144    2.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3981    2.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    2.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376    0.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009    2.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0369    2.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    4.2392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (568)
570

>  <Formula> (568)
C7H6O4

>  <MolWeight> (568)
154.12014

>  <Cat> (568)
S6293

>  <Name> (568)
2,4-Dihydroxybenzoic acid

>  <Synonyms> (568)
¦Â-resorcylic acid, p-Hydroxysalicylic acid

>  <Target> (568)
Others

>  <Form> (568)
free base

>  <CAS> (568)
89-86-1

>  <URL> (568)
http://www.selleck.cn/products/2-4-dihydroxybenzoic-acid.html

$$$$

csChFnd80/12052509052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  5  7  1  0  0  0  0
  9 10  1  0  0  0  0
  3  9  1  0  0  0  0
 11 12  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (569)
571

>  <Formula> (569)
C9H12O3

>  <MolWeight> (569)
168.18978

>  <Cat> (569)
S6294

>  <Name> (569)
1,3,5-Trimethoxybenzene

>  <Synonyms> (569)
Phloroglucinol trimethyl ether, Sym-trimethoxybenzene, Trimethylphloroglucinol

>  <Target> (569)
Others

>  <Form> (569)
free base

>  <CAS> (569)
621-23-8

>  <URL> (569)
http://www.selleck.cn/products/1-3-5-trimethoxybenzene.html

$$$$

csChFnd80/12052509052D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    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
    8.4870    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
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (570)
572

>  <Formula> (570)
C8H16O2

>  <MolWeight> (570)
144.21144

>  <Cat> (570)
S6296

>  <Name> (570)
Octanoic acid

>  <Synonyms> (570)
caprylic acid

>  <Target> (570)
Others

>  <Form> (570)
free base

>  <CAS> (570)
124-07-2

>  <URL> (570)
http://www.selleck.cn/products/octanoic-acid.html

$$$$

csChFnd80/12052509052D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (571)
573

>  <Formula> (571)
C6H10O

>  <MolWeight> (571)
98.143

>  <Cat> (571)
S6303

>  <Name> (571)
trans-2-Hexenal

>  <Synonyms> (571)
Leaf aldehyde

>  <Target> (571)
Others

>  <Form> (571)
free base

>  <CAS> (571)
6728-26-3

>  <URL> (571)
http://www.selleck.cn/products/trans-2-hexenal.html

$$$$

csChFnd80/12052509052D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    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
    0.7000    1.2124    0.0000 C   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
    4.2000    2.4249    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
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (572)
574

>  <Formula> (572)
C8H10O

>  <MolWeight> (572)
122.1644

>  <Cat> (572)
S6308

>  <Name> (572)
4-Ethylphenol

>  <Synonyms> (572)
P-Ethylphenol, 4-Hydroxyphenylethane

>  <Target> (572)
Others

>  <Form> (572)
free base

>  <CAS> (572)
123-07-9

>  <URL> (572)
http://www.selleck.cn/products/4-ethylphenol.html

$$$$

csChFnd80/12052509052D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4302    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    0.6805    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    0.6805    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8604    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
>  <Mol_ID> (573)
575

>  <Formula> (573)
C2H6S3

>  <MolWeight> (573)
126.26404

>  <Cat> (573)
S6311

>  <Name> (573)
Dimethyl Trisulfide

>  <Synonyms> (573)
Methyl trisulfide; DMTS; 2,3,4-trithiapentane

>  <Target> (573)
Others

>  <Form> (573)
free base

>  <CAS> (573)
3658-80-8

>  <URL> (573)
http://www.selleck.cn/products/dimethyl-trisulfide.html

$$$$

csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    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
    0.7000    1.2124    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
    6.3000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (574)
576

>  <Formula> (574)
C9H10O2

>  <MolWeight> (574)
150.1745

>  <Cat> (574)
S6321

>  <Name> (574)
2-Phenylpropionic acid

>  <Synonyms> (574)
2-Phenylpropionate, Hydratropic acid, ¦Á-methyl-¦Á-toluic acid

>  <Target> (574)
Others

>  <Form> (574)
free base

>  <CAS> (574)
492-37-5

>  <URL> (574)
http://www.selleck.cn/products/phenylpropionic-acid.html

$$$$

csChFnd80/12052509052D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    0.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    4.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (575)
577

>  <Formula> (575)
C7H8O3

>  <MolWeight> (575)
140.13662

>  <Cat> (575)
S6335

>  <Name> (575)
Ethyl maltol

>  <Synonyms> (575)
2-Ethyl-3-hydroxy-4H-pyran-4-one, 2-Ethyl pyromeconic acid

>  <Target> (575)
Others

>  <Form> (575)
free base

>  <CAS> (575)
4940-11-8

>  <URL> (575)
http://www.selleck.cn/products/ethyl-maltol.html

$$$$

csChFnd80/12052509052D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
>  <Mol_ID> (576)
578

>  <Formula> (576)
C9H10O4

>  <MolWeight> (576)
182.1733

>  <Cat> (576)
S6338

>  <Name> (576)
3,4-Dihydroxyhydrocinnamic acid

>  <Synonyms> (576)
Dihydrocaffeic acid

>  <Target> (576)
Others

>  <Form> (576)
free base

>  <CAS> (576)
1078-61-1

>  <URL> (576)
http://www.selleck.cn/products/3-4-dihydroxyhydrocinnamic-acid.html

$$$$

csChFnd80/12052509052D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (577)
579

>  <Formula> (577)
C6H10O7

>  <MolWeight> (577)
194.1394

>  <Cat> (577)
S6343

>  <Name> (577)
D-Glucuronic acid

>  <Synonyms> (577)
D-Glucopyranuronic Acid

>  <Target> (577)
Others

>  <Form> (577)
free base

>  <CAS> (577)
6556-12-3

>  <URL> (577)
http://www.selleck.cn/products/d-glucuronic-acid.html

$$$$

csChFnd80/12052509052D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  1  1  0  0  0  0
  5  7  1  6  0  0  0
  6  8  1  0  0  0  0
  6  9  1  6  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (578)
580

>  <Formula> (578)
C5H10O5

>  <MolWeight> (578)
150.1299

>  <Cat> (578)
S6346

>  <Name> (578)
L-(+)-Arabinose

>  <Synonyms> (578)
DL-Arabinose, Pectinose

>  <Target> (578)
Others

>  <Form> (578)
free base

>  <CAS> (578)
5328-37-0

>  <URL> (578)
https://www.selleckchem.com/products/l--arabinose.html

$$$$

csChFnd80/12052509052D

 29 30  0  0  0  0  0  0  0  0999 V2000
    3.6494    6.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494    7.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651    5.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360    5.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651    8.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    8.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879    6.2917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2107    6.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360    4.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879    7.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4666    6.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5667    4.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3665    5.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7453    5.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6452    4.6330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0239    4.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1664    3.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9238    3.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3025    4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2025    2.9743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5812    3.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7236    1.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4811    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8598    2.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7597    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1384    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2809    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7 13  1  6  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  1  0  0  0
 23 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
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (579)
581

>  <Formula> (579)
C27H46O2

>  <MolWeight> (579)
402.65294

>  <Cat> (579)
S6348

>  <Name> (579)
(+)-Delta-Tocopherol

>  <Synonyms> (579)
8-Methyltocol

>  <Target> (579)
Others

>  <Form> (579)
free base

>  <CAS> (579)
119-13-1

>  <URL> (579)
http://www.selleck.cn/products/delta-tocopherol.html

$$$$

csChFnd80/12052509052D

 23 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    1.1282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    3.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9716    2.4071    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5410    3.6861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    4.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258    4.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7945    1.2745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1868    1.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562    2.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9333    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0097    0.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4020    0.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9715    1.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1486    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2270    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5008    5.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 14 22  1  0  0  0  0
 17 23  2  0  0  0  0
M  END
>  <Mol_ID> (580)
582

>  <Formula> (580)
C19H17N3O

>  <MolWeight> (580)
303.35778

>  <Cat> (580)
S2382

>  <Name> (580)
Evodiamine

>  <Synonyms> (580)
Isoevodiamine

>  <Target> (580)
NF-¦ÊB

>  <Form> (580)
Free Base

>  <CAS> (580)
518-17-2

>  <URL> (580)
http://www.selleck.cn/products/Evodiamine(Isoevodiamine).html

$$$$

csChFnd80/12052509052D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8860    2.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    1.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792    1.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    4.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    2.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    0.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2958    2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792    0.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    5.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2910    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    4.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034    4.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    2.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7130    3.5253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034    5.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (581)
583

>  <Formula> (581)
C15H8O6

>  <MolWeight> (581)
284.22042

>  <Cat> (581)
S2400

>  <Name> (581)
Rheic Acid

>  <Synonyms> (581)
Rhein, Monorhein, NSC 38629, Rheinic Acid

>  <Target> (581)
FTO,Immunology & Inflammation related

>  <Form> (581)
Free Base

>  <CAS> (581)
478-43-3

>  <URL> (581)
http://www.selleck.cn/products/Rhein-Monorhein.html

$$$$

csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6572    2.0883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4515    2.7999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6438    0.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763    2.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325    2.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8897    4.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0820    2.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    0.7116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
M  END
>  <Mol_ID> (582)
584

>  <Formula> (582)
C10H20O

>  <MolWeight> (582)
156.2652

>  <Cat> (582)
S5868

>  <Name> (582)
DL-Menthol

>  <Synonyms> (582)
N/A

>  <Target> (582)
Others

>  <Form> (582)
Free Base

>  <CAS> (582)
89-78-1

>  <URL> (582)
http://www.selleck.cn/products/dl-menthol.html

$$$$

csChFnd80/12052509052D

 13 13  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  4 12  2  0  0  0  0
  1 13  1  0  0  0  0
M  END
>  <Mol_ID> (583)
585

>  <Formula> (583)
C10H12O3

>  <MolWeight> (583)
180.20048

>  <Cat> (583)
S6429

>  <Name> (583)
Coniferyl alcohol

>  <Synonyms> (583)
N/A

>  <Target> (583)
Others

>  <Form> (583)
Free Base

>  <CAS> (583)
458-35-5

>  <URL> (583)
http://www.selleck.cn/products/coniferyl-alcohol.html

$$$$

csChFnd80/12052509052D

 26 25  0  0  0  0  0  0  0  0999 V2000
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (584)
586

>  <Formula> (584)
C24H46O2

>  <MolWeight> (584)
366.62084

>  <Cat> (584)
S6430

>  <Name> (584)
Nervonic acid

>  <Synonyms> (584)
cis-15-Tetracosenoic acid

>  <Target> (584)
Others

>  <Form> (584)
Free Base

>  <CAS> (584)
506-37-6

>  <URL> (584)
http://www.selleck.cn/products/nervonic-acid.html

$$$$

csChFnd80/12052509052D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4228    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    2.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3108    3.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1118    3.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8481    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    4.1981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0603    2.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  8 12  2  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (585)
587

>  <Formula> (585)
C13H18O

>  <MolWeight> (585)
190.28142

>  <Cat> (585)
S6431

>  <Name> (585)
Damascenone

>  <Synonyms> (585)
N/A

>  <Target> (585)
Others

>  <Form> (585)
Free Base

>  <CAS> (585)
23696-85-7

>  <URL> (585)
http://www.selleck.cn/products/damascenone.html

$$$$

csChFnd80/12052509052D

 24 23  0  0  0  0  0  0  0  0999 V2000
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (586)
588

>  <Formula> (586)
C22H32O2

>  <MolWeight> (586)
328.48828

>  <Cat> (586)
S6454

>  <Name> (586)
Docosahexaenoic Acid

>  <Synonyms> (586)
DHA, Cervonic acid, Doconexent

>  <Target> (586)
Others

>  <Form> (586)
Free Base

>  <CAS> (586)
6217-54-5

>  <URL> (586)
http://www.selleck.cn/products/docosahexaenoic-acid.html

$$$$

csChFnd80/12052509052D

 37 41  0  0  0  0  0  0  0  0999 V2000
    4.9556    3.9851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1417    3.2405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7024    3.2866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9556    5.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537    3.9337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1263    1.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1431    2.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869    1.9001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4802    3.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869    4.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1417    6.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869    5.9673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537    5.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5705    3.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7336    2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9092    1.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4648    1.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043    3.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5705    6.0441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7620    3.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    1.9360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7151    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2915    0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7620    5.3201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5911    7.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0202    6.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9430    4.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8083    8.1393    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0355    7.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6764    9.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9241    9.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0467    9.0531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1488   10.5266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9556    2.5060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0362    0.6521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1894    7.0097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 35  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  6  0  0  0
  6 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 16  1  0  0  0  0
  8 36  1  6  0  0  0
  9 18  1  0  0  0  0
 11 13  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  1  0  0  0
 17 23  1  6  0  0  0
 18 21  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 37  1  6  0  0  0
 20 24  1  0  0  0  0
 21 26  1  1  0  0  0
 24 27  1  0  0  0  0
 24 28  1  1  0  0  0
 25 29  1  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  1  0  0  0
 29 32  1  6  0  0  0
 29 30  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (587)
589

>  <Formula> (587)
C30H46O4

>  <MolWeight> (587)
470.68384

>  <Cat> (587)
S6456

>  <Name> (587)
Glycyrrhetinic acid

>  <Synonyms> (587)
N/A

>  <Target> (587)
Others

>  <Form> (587)
Free Base

>  <CAS> (587)
1449-05-4

>  <URL> (587)
http://www.selleck.cn/products/glycyrrhetinic-acid.html

$$$$

csChFnd80/12052509052D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6336    2.1241    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0330    2.1241    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3339    0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    2.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2443    2.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2621    0.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4051    0.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4550    2.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2443    4.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    0.7255    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8233    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6668    2.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8773    2.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0980    2.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8773    0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3271    2.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0885    0.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5381    2.8195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3271    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7533    2.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9769    2.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7533    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1993    2.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9805    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1993    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (588)
590

>  <Formula> (588)
C21H20Cl2O3

>  <MolWeight> (588)
391.2877

>  <Cat> (588)
S6461

>  <Name> (588)
Permethrin

>  <Synonyms> (588)
NRDC-143

>  <Target> (588)
Anti-infection

>  <Form> (588)
Free Base

>  <CAS> (588)
52645-53-1

>  <URL> (588)
http://www.selleck.cn/products/permethrin.html

$$$$

csChFnd80/12052509052D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4268    3.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268    5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7618    3.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7618    5.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    5.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5798    4.3637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972    1.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1970    6.8308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5673    1.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0027    0.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3727    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (589)
591

>  <Formula> (589)
C12H12O2

>  <MolWeight> (589)
188.22248

>  <Cat> (589)
S6493

>  <Name> (589)
n-Butylidenephthalide

>  <Synonyms> (589)
(Z)-Butylidenephthalide, 3-Butylidenephthalide, Butylidenephthalide

>  <Target> (589)
Others

>  <Form> (589)
free base

>  <CAS> (589)
551-08-6

>  <URL> (589)
http://www.selleck.cn/products/n-butylidenephthalide.html

$$$$

csChFnd80/12052509052D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  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  3  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    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
    2.4249    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
    1.2124    0.7000    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
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    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
   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  8  1  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  2  0  0  0  0
 12  6  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 12  1  0  0  0  0
 14  9  2  0  0  0  0
 15 11  1  0  0  0  0
 16 10  2  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <Mol_ID> (590)
592

>  <Formula> (590)
C15H14O3

>  <MolWeight> (590)
242.26986

>  <Cat> (590)
S6601

>  <Name> (590)
(¡À)-Equol

>  <Synonyms> (590)
N/A

>  <Target> (590)
Estrogen/progestogen Receptor

>  <Form> (590)
free base

>  <CAS> (590)
94105-90-5

>  <URL> (590)
https://www.selleckchem.com/products/equol-1.html

$$$$
Butein.cdx
csChFnd80/12052509052D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6599    3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    4.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    3.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    5.6013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0837    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    5.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    2.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956    4.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    3.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7197    4.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7255    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9342    3.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9365    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7255    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1452    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 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
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (591)
593

>  <Formula> (591)
C15H12O5

>  <MolWeight> (591)
272.25278

>  <Cat> (591)
S8036

>  <Name> (591)
Butein

>  <Synonyms> (591)
N/A

>  <Target> (591)
EGFR

>  <Form> (591)
free base

>  <CAS> (591)
487-52-5

>  <URL> (591)
http://selleckchem.com/products/butein.html

$$$$
D-glutamine.cdx
csChFnd80/12052509052D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  9  2  0  0  0  0
  5 10  1  6  0  0  0
M  END
>  <Mol_ID> (592)
594

>  <Formula> (592)
C5H10N2O3

>  <MolWeight> (592)
146.1445

>  <Cat> (592)
S1893

>  <Name> (592)
D-glutamine

>  <Synonyms> (592)
N/A

>  <Target> (592)
GluR

>  <Form> (592)
free base

>  <CAS> (592)
5959-95-5

>  <URL> (592)
http://selleckchem.com/products/D-glutamine.html

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/12052509052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    5.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9075    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2769    1.5656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8200    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9  2  1  1  0  0  0
 11 14  1  1  0  0  0
 13 15  1  1  0  0  0
 12 16  1  6  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (593)
595

>  <Formula> (593)
C9H13N3O5

>  <MolWeight> (593)
243.21662

>  <Cat> (593)
S1648

>  <Name> (593)
Cytarabine (U-19920A)

>  <Synonyms> (593)
Cytarabin,Ara-C,Arabinofuranosyl Cytidine,Cytosine ¦Â-D-arabinofuranoside,Cytosine arabinoside,NSC 63878,NSC 287459,U-19920A

>  <Target> (593)
Apoptosis related,Autophagy,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite

>  <Form> (593)
free base

>  <CAS> (593)
147-94-4

>  <URL> (593)
http://selleckchem.com/products/Cytarabine(Cytosar-U).html

$$$$
NUTRESTORE (glutamine).cdx
csChFnd80/12052509052D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  2  0  0  0  0
  6  9  2  0  0  0  0
  5 10  1  1  0  0  0
M  END
>  <Mol_ID> (594)
596

>  <Formula> (594)
C5H10N2O3

>  <MolWeight> (594)
146.1445

>  <Cat> (594)
S1749

>  <Name> (594)
L-Glutamine

>  <Synonyms> (594)
N/A

>  <Target> (594)
Others

>  <Form> (594)
free base

>  <CAS> (594)
56-85-9

>  <URL> (594)
http://selleckchem.com/products/Glutamine.html

$$$$
7,8-Dihydroxyflavone.cdx
csChFnd80/12052509052D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    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
    8.4870    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  1 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (595)
597

>  <Formula> (595)
C15H10O4

>  <MolWeight> (595)
254.2375

>  <Cat> (595)
S8319

>  <Name> (595)
7,8-Dihydroxyflavone

>  <Synonyms> (595)
7,8-DHF

>  <Target> (595)
Trk receptor

>  <Form> (595)
free base

>  <CAS> (595)
38183-03-8

>  <URL> (595)
http://selleckchem.com/products/7-8-dihydroxyflavone.html

$$$$
Shikonin.cdx
csChFnd80/12052509052D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  6 12  1  0  0  0  0
 10  9  1  0  0  0  0
  8  7  1  0  0  0  0
  7 13  2  0  0  0  0
  3 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 15 21  1  6  0  0  0
M  END
>  <Mol_ID> (596)
598

>  <Formula> (596)
C16H16O5

>  <MolWeight> (596)
288.29524

>  <Cat> (596)
S8279

>  <Name> (596)
Shikonin (C.I. 75535)

>  <Synonyms> (596)
Anchusin, Anchusa acid, Alkanna Red, Isoarnebin 4, NSC 252844

>  <Target> (596)
Anti-infection,Chloride Channel,COVID-19,NF-¦ÊB,PKM,Proteasome,TNF-alpha

>  <Form> (596)
free base

>  <CAS> (596)
54952-43-1

>  <URL> (596)
http://selleckchem.com/products/shikonin.html

$$$$
Alantolactone.cdx
csChFnd80/12052509052D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138    0.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    0.7077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  1  0  0  0
  5 14  1  1  0  0  0
  3 15  1  1  0  0  0
 12 16  2  0  0  0  0
 11 17  2  0  0  0  0
  9 18  1  6  0  0  0
  8 19  1  6  0  0  0
M  END
>  <Mol_ID> (597)
599

>  <Formula> (597)
C15H20O2

>  <MolWeight> (597)
232.3181

>  <Cat> (597)
S8318

>  <Name> (597)
Alantolactone

>  <Synonyms> (597)
helenin, helenine, Eupatal

>  <Target> (597)
TGF-beta/Smad

>  <Form> (597)
free base

>  <CAS> (597)
546-43-0

>  <URL> (597)
http://selleckchem.com/products/alantolactone.html

$$$$

csChFnd80/12052509052D

 54 58  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.2998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9118    5.5998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1243    6.2998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1243    7.6997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3366    8.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    8.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1862    8.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3987    7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6112    8.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3987    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6112    5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1862    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    8.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.6997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    8.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.4998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9118    9.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243   10.4998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1243   11.8998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9118   12.5997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995   11.8998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870   12.5997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118   13.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366   12.5997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    9.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    3.4998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2745    2.0998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    2.0998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9118    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    7.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
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  6  7  1  0  0  0  0
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  9 10  1  0  0  0  0
  9 52  2  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  1  0  0  0
 13 14  1  0  0  0  0
 13 40  1  6  0  0  0
 14 15  1  1  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 39  1  6  0  0  0
 33 34  1  0  0  0  0
 33 38  1  1  0  0  0
 34 35  1  0  0  0  0
 34 37  1  6  0  0  0
 35 36  1  6  0  0  0
 42 41  1  1  0  0  0
 42 43  1  0  0  0  0
 42 47  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 51  1  6  0  0  0
 45 46  1  0  0  0  0
 45 50  1  1  0  0  0
 46 47  1  0  0  0  0
 46 49  1  6  0  0  0
 47 48  1  6  0  0  0
M  END
>  <Mol_ID> (598)
600

>  <Formula> (598)
C35H46O19

>  <MolWeight> (598)
770.72834

>  <Cat> (598)
S1074

>  <Name> (598)
Poliumoside

>  <Synonyms> (598)
N/A

>  <Target> (598)
Aldose Reductase

>  <Form> (598)
Free Base

>  <CAS> (598)
94079-81-9

>  <URL> (598)
http://www.selleck.cn/products/poliumoside.html

$$$$
S8291 Atractylenolide I.cdx
csChFnd80/12052509052D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.8437    1.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    2.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9815    2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2041    3.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2041    0.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    1.3754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6327    0.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.7807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6327    3.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3719    2.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    4.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6825    4.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    4.1561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  7  1  2  0  0  0  0
  4  2  2  0  0  0  0
  9  2  1  0  0  0  0
  3  5  1  0  0  0  0
 11  3  2  0  0  0  0
  3  4  1  0  0  0  0
 14  4  1  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  0  0  0  0
 13  6  1  0  0  0  0
  6 15  1  6  0  0  0
 10  8  1  0  0  0  0
  8 18  1  1  0  0  0
  8  9  1  0  0  0  0
 12 10  2  0  0  0  0
 16 10  1  0  0  0  0
 17 13  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (599)
601

>  <Formula> (599)
C15H18O2

>  <MolWeight> (599)
230.30222

>  <Cat> (599)
S8291

>  <Name> (599)
Atractylenolide I

>  <Synonyms> (599)
N/A

>  <Target> (599)
Immunology & Inflammation related

>  <Form> (599)
free base

>  <CAS> (599)
73069-13-3

>  <URL> (599)
http://selleckchem.com/products/atractylenolide-i.html

$$$$
S9329 Orcinol.cdx
csChFnd80/12052509052D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2135    0.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213    2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    0.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    2.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449    2.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    4.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (600)
602

>  <Formula> (600)
C7H8O2

>  <MolWeight> (600)
124.13722

>  <Cat> (600)
S9329

>  <Name> (600)
Orcinol

>  <Synonyms> (600)
5-Methylresorcinol; 3,5-ToluenediolOrcin; 5-Methyl-1,3-benzenediol; 3,5-Dihydroxytoluene

>  <Target> (600)
Others

>  <Form> (600)
free base

>  <CAS> (600)
504-15-4

>  <URL> (600)
https://www.selleckchem.com/products/orcinol.html

$$$$
S9330 6-Hydroxy-4-methylcoumarin.cdx
csChFnd80/12052509052D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6377    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525    2.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0541    0.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    4.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2754    2.7946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (601)
603

>  <Formula> (601)
C10H8O3

>  <MolWeight> (601)
176.16872

>  <Cat> (601)
S9330

>  <Name> (601)
6-Hydroxy-4-methylcoumarin

>  <Target> (601)
Others

>  <Form> (601)
free base

>  <CAS> (601)
2373-31-1

>  <URL> (601)
https://www.selleckchem.com/products/6-hydroxy-4-methylcoumarin.html

$$$$
S9336 Ethyl Coumarin-3-carboxylate.cdx
csChFnd80/12052509052D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (602)
604

>  <Formula> (602)
C12H10O4

>  <MolWeight> (602)
218.2054

>  <Cat> (602)
S9336

>  <Name> (602)
Ethyl Coumarin-3-carboxylate

>  <Target> (602)
Others

>  <Form> (602)
free base

>  <CAS> (602)
1846-76-0

>  <URL> (602)
https://www.selleckchem.com/products/ethyl-coumarin-3-carboxylate.html

$$$$
S9343 Sequoyitol.cdx
csChFnd80/12052509052D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  1  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    4.2000    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
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  7 12  1  1  0  0  0
  7 10  1  0  0  0  0
 10 13  1  1  0  0  0
M  END
>  <Mol_ID> (603)
605

>  <Formula> (603)
C7H14O6

>  <MolWeight> (603)
194.18246

>  <Cat> (603)
S9343

>  <Name> (603)
Sequoyitol

>  <Target> (603)
Others

>  <Form> (603)
free base

>  <CAS> (603)
523-92-2

>  <URL> (603)
https://www.selleckchem.com/products/sequoyitol.html

$$$$
S9347 Allitol.cdx
csChFnd80/12052509052D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6372    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8495    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0620    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2743    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  3  9  1  1  0  0  0
  5 10  1  1  0  0  0
  4 11  1  6  0  0  0
  6 12  1  6  0  0  0
M  END
>  <Mol_ID> (604)
606

>  <Formula> (604)
C6H14O6

>  <MolWeight> (604)
182.17176

>  <Cat> (604)
S9347

>  <Name> (604)
Allitol

>  <Synonyms> (604)
Allodulcitol

>  <Target> (604)
Others

>  <Form> (604)
free base

>  <CAS> (604)
488-44-8

>  <URL> (604)
https://www.selleckchem.com/products/allitol.html

$$$$
S9348 D-(+)-Trehalose Anhydrous.cdx
csChFnd80/12052509052D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.6370    4.1746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8308    4.8742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550    4.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    2.7869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0405    4.1746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2413    4.1467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4470    2.0674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8586    2.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0405    2.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    4.8742    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2651    2.7513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0199    4.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4628    0.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    2.0953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4638    4.1746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2581    6.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475    2.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4638    2.8068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2581    0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6853    4.8742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6853    2.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0405    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  6  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  1  0  0  0
 15 21  1  1  0  0  0
 15 19  1  0  0  0  0
 19 22  1  6  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (605)
607

>  <Formula> (605)
C12H22O11

>  <MolWeight> (605)
342.29648

>  <Cat> (605)
S9348

>  <Name> (605)
D-(+)-Trehalose Anhydrous

>  <Target> (605)
Others

>  <Form> (605)
free base

>  <CAS> (605)
99-20-7

>  <URL> (605)
https://www.selleckchem.com/products/d-trehalose-anhydrous.html

$$$$
S9350 Ethyl 4-Methoxycinnamate.cdx
csChFnd80/12052509052D

 15 15  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  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
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  7 12  1  0  0  0  0
 14 15  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (606)
608

>  <Formula> (606)
C12H14O3

>  <MolWeight> (606)
206.23776

>  <Cat> (606)
S9350

>  <Name> (606)
Ethyl 4-Methoxycinnamate

>  <Synonyms> (606)
Ethyl p-methoxycinnamate, 4-Methoxycinnamic Acid Ethyl Ester, Ethyl methoxycinnamate, Ethyl para-methoxycinnamate

>  <Target> (606)
Fungal

>  <Form> (606)
free base

>  <CAS> (606)
24393-56-4

>  <URL> (606)
https://www.selleckchem.com/products/ethyl-4-methoxycinnamate.html

$$$$
S9361 Coumarin-3-carboxylic acid.cdx
csChFnd80/12052509052D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4354    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    0.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0519    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741    2.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595    4.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (607)
610

>  <Formula> (607)
C10H6O4

>  <MolWeight> (607)
190.15224

>  <Cat> (607)
S9361

>  <Name> (607)
Coumarin-3-carboxylic acid

>  <Target> (607)
Others

>  <Form> (607)
free base

>  <CAS> (607)
531-81-7

>  <URL> (607)
https://www.selleckchem.com/products/coumarin-3-carboxylic-acid.html

$$$$
S9364 6-Hydroxycoumarin.cdx
csChFnd80/12052509052D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.6342    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    2.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2684    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (608)
611

>  <Formula> (608)
C9H6O3

>  <MolWeight> (608)
162.14214

>  <Cat> (608)
S9364

>  <Name> (608)
6-Hydroxycoumarin

>  <Target> (608)
Others

>  <Form> (608)
free base

>  <CAS> (608)
6093-68-1

>  <URL> (608)
https://www.selleckchem.com/products/6-hydroxycoumarin.html

$$$$
S9366 5'-Adenylic acid.cdx
csChFnd80/12052509052D

 23 25  0  0  0  0  0  0  0  0999 V2000
    8.8569    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5248    2.4646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0904    1.1338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9118    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6905    1.1359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8660    0.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2597    2.4679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3936    3.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288    2.9024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636    2.9057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982    4.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018    6.6614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018    6.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    5.4459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    4.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2488    2.3174    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.8885    3.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8960    1.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6017    2.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6092    0.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 12 18  2  0  0  0  0
  9 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
  1 21  1  0  0  0  0
M  END
>  <Mol_ID> (609)
612

>  <Formula> (609)
C10H14N5O7P

>  <MolWeight> (609)
347.221221

>  <Cat> (609)
S9366

>  <Name> (609)
5'-Adenylic acid

>  <Synonyms> (609)
AMP, Adenosine monophosphate

>  <Target> (609)
Others

>  <Form> (609)
free base

>  <CAS> (609)
61-19-8

>  <URL> (609)
https://www.selleckchem.com/products/5-adenylic-acid.html

$$$$
S9374 2',5'-Dihydroxyacetophenone.cdx
csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (610)
613

>  <Formula> (610)
C8H8O3

>  <MolWeight> (610)
152.14732

>  <Cat> (610)
S9374

>  <Name> (610)
2',5'-Dihydroxyacetophenone

>  <Synonyms> (610)
DHAP, 2-Acetylhydroquinone, Quinacetophenone

>  <Target> (610)
ERK,Interleukins,NF-¦ÊB,NOS,TNF-alpha

>  <Form> (610)
free base

>  <CAS> (610)
490-78-8

>  <URL> (610)
https://www.selleckchem.com/products/2-5-dihydroxyacetophenone.html

$$$$
S9378 4',5-Dihydroxyflavone.cdx
csChFnd80/12052509052D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (611)
614

>  <Formula> (611)
C15H10O4

>  <MolWeight> (611)
254.2375

>  <Cat> (611)
S9378

>  <Name> (611)
4',5-Dihydroxyflavone

>  <Target> (611)
Carbohydrate Metabolism,Lipoxygenase

>  <Form> (611)
free base

>  <CAS> (611)
6665-67-4

>  <URL> (611)
https://www.selleckchem.com/products/4-5-ihydroxyflavone.html

$$$$
S9384 Sophocarpine Monohydrate.cdx
csChFnd80/12052509052D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4329    2.0759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6508    2.7692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2146    2.7692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4329    0.6931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    4.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8656    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    4.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    4.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861    4.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269    7.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    6.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    3.6098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    1.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    1.4068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    5.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4809    2.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  1  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (612)
615

>  <Formula> (612)
C15H24N2O2

>  <MolWeight> (612)
264.36326

>  <Cat> (612)
S9384

>  <Name> (612)
Sophocarpine Monohydrate

>  <Target> (612)
Immunology & Inflammation related

>  <Form> (612)
free base

>  <CAS> (612)
145572-44-7

>  <URL> (612)
https://www.selleckchem.com/products/sophocarpine-monohydrate.html

$$$$
S9387 Maackiain.cdx
csChFnd80/12052509052D

 23 27  0  0  0  0  0  0  0  0999 V2000
    6.7524    2.5510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9419    1.4102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1281    2.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9631    3.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6263    1.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5014    0.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7113    1.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9660    3.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6242    3.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3514    1.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8862    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1231    0.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3740    3.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3543    3.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393    1.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9408    2.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331    3.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215    1.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3253    1.9680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266    3.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5757    3.7169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    0.1032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (613)
616

>  <Formula> (613)
C16H12O5

>  <MolWeight> (613)
284.26348

>  <Cat> (613)
S9387

>  <Name> (613)
Maackiain

>  <Synonyms> (613)
Demethylpterocarpin

>  <Target> (613)
Anti-infection

>  <Form> (613)
free base

>  <CAS> (613)
19908-48-6

>  <URL> (613)
https://www.selleckchem.com/products/maackiain.html

$$$$
S9397 Alliin.cdx
csChFnd80/12052509052D

 11 10  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   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
    4.8497    1.4000    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
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7  9  1  6  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (614)
617

>  <Formula> (614)
C6H11NO3S

>  <MolWeight> (614)
177.22144

>  <Cat> (614)
S9397

>  <Name> (614)
Alliin

>  <Synonyms> (614)
S-allyl cysteine sulfoxide, ACSO, 3-(Allylsulphinyl)-L-alanine

>  <Target> (614)
Others

>  <Form> (614)
free base

>  <CAS> (614)
556-27-4

>  <URL> (614)
https://www.selleckchem.com/products/alliin.html

$$$$
S9399 1,2,3,4,6-O-Pentagalloylglucose.cdx
csChFnd80/12052509052D

 67 72  0  0  0  0  0  0  0  0999 V2000
    9.6994    9.7998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6994    8.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    8.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    9.7998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871   10.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   10.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243   12.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366   11.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491   12.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491   13.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366   14.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243   13.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994   12.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366   16.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616   14.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616   11.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    8.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    8.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    9.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    8.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496   12.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2123   11.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   12.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496   13.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   11.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.3998    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
  5  7  1  1  0  0  0
  1  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
 11 19  1  0  0  0  0
  1 16  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
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 20 28  1  0  0  0  0
 25 29  1  0  0  0  0
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 23 31  1  0  0  0  0
  2 28  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 33 38  2  0  0  0  0
 32 39  2  0  0  0  0
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 35 43  1  0  0  0  0
  3 40  1  1  0  0  0
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 49 50  1  0  0  0  0
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 44 52  1  0  0  0  0
 49 53  1  0  0  0  0
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 47 55  1  0  0  0  0
  4 52  1  6  0  0  0
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 61 65  1  0  0  0  0
 60 66  1  0  0  0  0
 59 67  1  0  0  0  0
  7 64  1  0  0  0  0
M  END
>  <Mol_ID> (615)
618

>  <Formula> (615)
C41H32O26

>  <MolWeight> (615)
940.67718

>  <Cat> (615)
S9399

>  <Name> (615)
1,2,3,4,6-O-Pentagalloylglucose

>  <Target> (615)
Others

>  <Form> (615)
free base

>  <CAS> (615)
14937-32-7

>  <URL> (615)
https://www.selleckchem.com/products/o-pentagalloylglucose.html

$$$$
S9400 Rhynchophylline.cdx
csChFnd80/12052509052D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.6631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5790    1.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    0.3978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5692    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563    3.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0463    4.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    4.3087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1761    1.6938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7368    4.5427    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
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 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  6  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 16 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 19 27  1  0  0  0  0
 14 28  1  6  0  0  0
 20 29  1  0  0  0  0
M  END
>  <Mol_ID> (616)
619

>  <Formula> (616)
C22H28N2O4

>  <MolWeight> (616)
384.46872

>  <Cat> (616)
S9400

>  <Name> (616)
Rhynchophylline

>  <Synonyms> (616)
Mitrinermine

>  <Target> (616)
Calcium Channel

>  <Form> (616)
free base

>  <CAS> (616)
76-66-4

>  <URL> (616)
https://www.selleckchem.com/products/rhynchophylline.html

$$$$
S9401 3,6'-Disinapoyl sucrose.cdx
csChFnd80/12052509052D

 53 56  0  0  0  0  0  0  0  0999 V2000
   15.7623    6.2995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0516    7.6713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5491    4.1997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5491    2.7998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3671    6.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7623    4.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3359    2.0998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3359    4.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4877    4.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7533   10.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9027   11.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612    4.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1812   12.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    4.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3151   11.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3260   13.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9094    4.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    4.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3456   10.4570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877    6.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1528    6.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7623    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.0169   13.8727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    4.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7539   15.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4307    7.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7221    4.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
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 31 26  2  0  0  0  0
 11 32  1  1  0  0  0
 33 32  1  0  0  0  0
 34 20  2  0  0  0  0
 35 21  2  0  0  0  0
  1 36  1  6  0  0  0
  4 37  1  6  0  0  0
  7 38  1  1  0  0  0
  9 39  1  1  0  0  0
 10 40  1  6  0  0  0
 41 13  1  0  0  0  0
 42 14  1  0  0  0  0
 43 16  1  0  0  0  0
 44 19  1  0  0  0  0
 45 17  1  0  0  0  0
 46 18  1  0  0  0  0
 12 47  1  6  0  0  0
 48 36  1  0  0  0  0
 49 47  1  0  0  0  0
 50 44  1  0  0  0  0
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 52 45  1  0  0  0  0
 53 43  1  0  0  0  0
  9 12  1  0  0  0  0
  7 10  1  0  0  0  0
 17 14  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <Mol_ID> (617)
620

>  <Formula> (617)
C34H42O19

>  <MolWeight> (617)
754.68588

>  <Cat> (617)
S9401

>  <Name> (617)
3,6'-Disinapoyl sucrose

>  <Synonyms> (617)
Disinapoyl sucrose

>  <Target> (617)
Others

>  <Form> (617)
free base

>  <CAS> (617)
139891-98-8

>  <URL> (617)
https://www.selleckchem.com/products/3-6-disinapoyl-sucrose.html

$$$$
S9402 (20R)-Protopanaxdiol.cdx
csChFnd80/12052509052D

 37 40  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.9125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2123    3.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    3.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8496    4.0125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8496    5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.1125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2744    5.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6060    5.8450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4289    4.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.0125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.6426   10.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7059   11.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0119   10.7126    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
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 36  1  1  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 34  1  1  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 33  1  1  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 23  1  6  0  0  0
 14 15  1  0  0  0  0
 14 22  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  1  0  0  0
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 27 28  1  0  0  0  0
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 29 30  2  0  0  0  0
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 30 32  1  0  0  0  0
 10 37  1  6  0  0  0
M  END
>  <Mol_ID> (618)
621

>  <Formula> (618)
C30H52O3

>  <MolWeight> (618)
460.73208

>  <Cat> (618)
S9402

>  <Name> (618)
(20R)-Protopanaxadiol

>  <Target> (618)
VEGFR

>  <Form> (618)
free base

>  <CAS> (618)
7755-01-3

>  <URL> (618)
https://www.selleckchem.com/products/20r-protopanaxadiol.html

$$$$
S9403 Ecliptasaponin A.cdx
csChFnd80/12052509052D

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   12.1983    5.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4286    7.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4147    3.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3001    2.3294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1331    5.3768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9959    6.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
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 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
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 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 24  1  0  0  0  0
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 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
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 29 32  1  1  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
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 35 38  1  6  0  0  0
 36 39  1  0  0  0  0
 36 40  1  1  0  0  0
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 37 39  1  0  0  0  0
 39 42  1  6  0  0  0
 40 43  1  0  0  0  0
  2 46  1  1  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
M  END
>  <Mol_ID> (619)
622

>  <Formula> (619)
C36H58O9

>  <MolWeight> (619)
634.84032

>  <Cat> (619)
S9403

>  <Name> (619)
Ecliptasaponin A

>  <Target> (619)
Others

>  <Form> (619)
free base

>  <CAS> (619)
78285-90-2

>  <URL> (619)
https://www.selleckchem.com/products/ecliptasaponin-a.html

$$$$
S9405 Sesamoside.cdx
csChFnd80/12052509052D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.1864    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096    0.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612    8.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612    6.9435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8694    6.2506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0777    6.9435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0777    8.3436    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8694    9.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2923    9.0400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4977    8.3436    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4905    6.9435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1834    5.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8694   10.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0820   11.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569   11.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569   12.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8694    4.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6471    4.1575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4401    4.8672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6359    2.7577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217    4.1787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2144    2.7787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4237    2.0787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0143    4.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520    6.2671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8562    3.4575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    9.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4327    5.5930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945   10.4401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7068    7.6436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
 15 16  1  0  0  0  0
  5 17  1  6  0  0  0
  7  9  1  0  0  0  0
 17 18  1  0  0  0  0
  1  2  1  0  0  0  0
 18 19  1  0  0  0  0
  9 10  1  0  0  0  0
 18 20  1  0  0  0  0
  3  4  1  0  0  0  0
 19 21  1  0  0  0  0
 10 11  1  0  0  0  0
 21 22  1  0  0  0  0
 11  6  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  1  0  0  0  0
 23  2  1  6  0  0  0
  3  8  2  0  0  0  0
 21 24  1  6  0  0  0
 11 12  1  0  0  0  0
 19 25  1  1  0  0  0
  4  5  1  0  0  0  0
 18 26  1  1  0  0  0
  8 13  1  0  0  0  0
 22 27  1  1  0  0  0
  5  6  1  0  0  0  0
  7 28  1  6  0  0  0
 13 14  2  0  0  0  0
  6 29  1  6  0  0  0
  6  7  1  0  0  0  0
  9 30  1  6  0  0  0
 13 15  1  0  0  0  0
 10 31  1  6  0  0  0
 11 31  1  6  0  0  0
M  END
>  <Mol_ID> (620)
623

>  <Formula> (620)
C17H24O12

>  <MolWeight> (620)
420.36526

>  <Cat> (620)
S9405

>  <Name> (620)
Sesamoside

>  <Target> (620)
Immunology & Inflammation related

>  <Form> (620)
free base

>  <CAS> (620)
117479-87-5

>  <URL> (620)
https://www.selleckchem.com/products/sesamoside.html

$$$$
S9407 Angoroside C.cdx
csChFnd80/12052509052D

 55 59  0  0  0  0  0  0  0  0999 V2000
    7.2477    2.0878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2478    3.5217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5378    4.2665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5577    2.0813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3935    1.4245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7503    7.7665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9419    8.4545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9419    9.8567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7238   10.5600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8228    2.0878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6315    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3804    2.1224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3807    3.4534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6499    4.1825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5979    3.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7701    1.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9752    2.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1912    1.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4019    2.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4025    3.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6149    4.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6149    5.5728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8273    3.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8273    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6149    1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0398    4.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2522    3.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5378    5.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7503    6.3665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1543   10.5567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5248    9.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5232    8.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7238   11.9600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1543    7.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0354    4.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0354    5.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8230    6.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8230    7.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6132    8.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1859    9.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4100    7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946   11.9022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573   12.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 10  1  0  0  0  0
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 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
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 30 29  1  0  0  0  0
  8 31  1  6  0  0  0
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 33  6  1  0  0  0  0
 32 33  1  0  0  0  0
  9 34  1  6  0  0  0
  7 35  1  1  0  0  0
  2 36  1  6  0  0  0
 37 36  1  0  0  0  0
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 39 38  2  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  2  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 43  2  0  0  0  0
 45 46  1  0  0  0  0
 46 40  2  0  0  0  0
 47 42  1  0  0  0  0
 48 47  1  0  0  0  0
 49 37  2  0  0  0  0
 10 50  1  1  0  0  0
  1 50  1  1  0  0  0
 13 51  1  1  0  0  0
 52 10  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  6  0  0  0
 12 54  1  6  0  0  0
 11 55  1  6  0  0  0
M  END
>  <Mol_ID> (621)
624

>  <Formula> (621)
C36H48O19

>  <MolWeight> (621)
784.75492

>  <Cat> (621)
S9407

>  <Name> (621)
Angoroside C

>  <Target> (621)
Immunology & Inflammation related

>  <Form> (621)
free base

>  <CAS> (621)
115909-22-3

>  <URL> (621)
https://www.selleckchem.com/products/angoroside-c.html

$$$$
S9408 Beta-Elemonic.cdx
csChFnd80/12052509052D

 35 38  0  0  0  0  0  0  0  0999 V2000
    7.3321    4.3025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0950    3.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321    5.7025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6354    3.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321    2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0950    2.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6354    6.1612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0950    6.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3631    6.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 22  1  0  0  0  0
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 26 30  2  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
  8 35  1  1  0  0  0
M  END
>  <Mol_ID> (622)
625

>  <Formula> (622)
C30H46O3

>  <MolWeight> (622)
454.68444

>  <Cat> (622)
S9408

>  <Name> (622)
Beta-Elemonic acid

>  <Synonyms> (622)
3-Oxotirucallenoic Acid

>  <Target> (622)
Immunology & Inflammation related

>  <Form> (622)
free base

>  <CAS> (622)
28282-25-9

>  <URL> (622)
https://www.selleckchem.com/products/beta-elemonic.html

$$$$
S9409 Kavain.cdx
csChFnd80/12052509052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8364    2.7961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6156    2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364    4.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4149    2.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2449    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (623)
626

>  <Formula> (623)
C14H14O3

>  <MolWeight> (623)
230.25916

>  <Cat> (623)
S9409

>  <Name> (623)
Kavain

>  <Synonyms> (623)
(+)-Kavain

>  <Target> (623)
GABA Receptor

>  <Form> (623)
free base

>  <CAS> (623)
500-64-1

>  <URL> (623)
https://www.selleckchem.com/products/kavain.html

$$$$
S9411 Liensinine.cdx
csChFnd80/12052509052D

 45 50  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    8.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2743    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9113    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13 14  2  0  0  0  0
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 25 26  2  0  0  0  0
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 25 28  1  0  0  0  0
 21 22  1  0  0  0  0
  8 21  1  6  0  0  0
  7 15  1  0  0  0  0
  2  7  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
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 38 39  1  0  0  0  0
 30 39  1  0  0  0  0
 34 39  2  0  0  0  0
 31 40  1  0  0  0  0
 41 42  1  0  0  0  0
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 43 44  1  0  0  0  0
 36 43  1  0  0  0  0
 30 29  1  6  0  0  0
  4 29  1  0  0  0  0
  1 45  1  0  0  0  0
M  END
>  <Mol_ID> (624)
627

>  <Formula> (624)
C37H42N2O6

>  <MolWeight> (624)
610.73918

>  <Cat> (624)
S9411

>  <Name> (624)
Liensinine

>  <Target> (624)
Immunology & Inflammation related

>  <Form> (624)
free base

>  <CAS> (624)
2586-96-1

>  <URL> (624)
https://www.selleckchem.com/products/liensinine.html

$$$$
S9413 Yangonin.cdx
csChFnd80/12052509052D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.4874    2.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    4.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7108    2.0911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7111    4.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    2.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7111    6.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1250    2.0848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9233    6.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2110    0.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
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  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
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 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (625)
628

>  <Formula> (625)
C15H14O4

>  <MolWeight> (625)
258.26926

>  <Cat> (625)
S9413

>  <Name> (625)
Yangonin

>  <Synonyms> (625)
Y100550

>  <Target> (625)
Cannabinoid Receptor,Fungal

>  <Form> (625)
free base

>  <CAS> (625)
500-62-9

>  <URL> (625)
https://www.selleckchem.com/products/yangonin.html

$$$$
S9414 Cyasterone.cdx
csChFnd80/12052509052D

 40 44  0  0  0  0  0  0  0  0999 V2000
    7.3112    4.1997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1113    3.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3112    5.5776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6034    3.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1113    2.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6231    6.0456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1113    6.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 38  1  1  0  0  0
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  8 39  1  6  0  0  0
 20 40  1  6  0  0  0
M  END
>  <Mol_ID> (626)
629

>  <Formula> (626)
C29H44O8

>  <MolWeight> (626)
520.65486

>  <Cat> (626)
S9414

>  <Name> (626)
Cyasterone

>  <Target> (626)
EGFR

>  <Form> (626)
free base

>  <CAS> (626)
17086-76-9

>  <URL> (626)
https://www.selleckchem.com/products/cyasterone.html

$$$$
S9417 Homoplantaginin.cdx
csChFnd80/12052509052D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.4869    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2123    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    8.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4248    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  2  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
    4.8498    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  2  0  0  0  0
  7  5  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
  9 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
  1 14  1  0  0  0  0
 10 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  1  0  0  0
 32 33  1  0  0  0  0
 23 31  1  0  0  0  0
 23 22  1  1  0  0  0
  8 22  1  0  0  0  0
M  END
>  <Mol_ID> (627)
630

>  <Formula> (627)
C22H22O11

>  <MolWeight> (627)
462.40348

>  <Cat> (627)
S9417

>  <Name> (627)
Homoplantaginin

>  <Synonyms> (627)
Hispidulin-7-glucoside

>  <Target> (627)
Immunology & Inflammation related,Interleukins,I¦ÊB/IKK,NF-¦ÊB,TNF-alpha

>  <Form> (627)
free base

>  <CAS> (627)
17680-84-1

>  <URL> (627)
https://www.selleckchem.com/products/homoplantaginin.html

$$$$
S9418 Parishin B.cdx
csChFnd80/12052509052D

 51 54  0  0  0  0  0  0  0  0999 V2000
   14.7366    8.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    8.4871    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3366    7.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    6.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4366    9.6994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    9.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9366    8.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2366    9.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8366    9.6994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9366   10.9118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9366    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5366    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8366    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5366    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9366    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6366    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8366    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4366    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    6.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.9871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6366    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0366    2.4248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.7366    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.0366    4.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1366    3.6373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.8366    4.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8366    2.4248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.2366    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1366    1.2125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.7366    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8366    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2366    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.0871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.3871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8496    4.9871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    4.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2123    4.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    7.0871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    7.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8  9  1  0  0  0  0
  2  8  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  1  0  0  0  0
 15 18  1  0  0  0  0
  1 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 26 27  1  0  0  0  0
 23 26  1  0  0  0  0
  4 27  1  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  1  0  0  0
 38 39  1  0  0  0  0
 29 37  1  0  0  0  0
 12 28  1  0  0  0  0
 41 40  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  1  0  0  0
 50 51  1  0  0  0  0
 41 49  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
>  <Mol_ID> (628)
631

>  <Formula> (628)
C32H40O19

>  <MolWeight> (628)
728.6486

>  <Cat> (628)
S9418

>  <Name> (628)
Parishin B

>  <Target> (628)
Others

>  <Form> (628)
free base

>  <CAS> (628)
174972-79-3

>  <URL> (628)
https://www.selleckchem.com/products/parishin-b.html

$$$$
S9421 Demethylnobiletin.cdx
csChFnd80/12052509052D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8400    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8400    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    1.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0680    4.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0680    1.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4879    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6979    3.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9260    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0680    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9260    5.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4879    5.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6979    6.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    5.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    1.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    4.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1360    3.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1360    6.3207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8219    6.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3460    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3460    5.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  2  1  0  0  0  0
  8  3  2  0  0  0  0
 18  3  1  0  0  0  0
  7  4  1  0  0  0  0
 10  5  1  0  0  0  0
 14  5  2  0  0  0  0
 19  6  1  0  0  0  0
  9  6  2  0  0  0  0
 11  7  1  0  0  0  0
  7 10  2  0  0  0  0
  9  8  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 12 11  1  0  0  0  0
 16 11  2  0  0  0  0
 13 12  2  0  0  0  0
 22 13  1  0  0  0  0
 13 15  1  0  0  0  0
 15 17  2  0  0  0  0
 23 15  1  0  0  0  0
 17 16  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (629)
632

>  <Formula> (629)
C20H20O8

>  <MolWeight> (629)
388.368

>  <Cat> (629)
S9421

>  <Name> (629)
Demethylnobiletin

>  <Synonyms> (629)
5-Demethylnobiletin

>  <Target> (629)
Leukotriene,Lipoxygenase

>  <Form> (629)
free base

>  <CAS> (629)
2174-59-6

>  <URL> (629)
https://www.selleckchem.com/products/demethylnobiletin.html

$$$$
S9422 Diosbulbin B.cdx
csChFnd80/12052509052D

 30 35  0  0  0  0  0  0  0  0999 V2000
    5.9167    1.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5994    2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7752    3.5221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5629    4.2224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3503    3.5225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3503    2.1224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5627    1.4223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0997    2.4357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255    3.5227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1380    4.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376    1.4226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7821    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8157    4.4590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541    5.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2465    5.7379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7751    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9253    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9967    2.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0807    5.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6302    8.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3390    7.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9466    6.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3772    8.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4177    9.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1157    0.0956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3501    0.7224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831    0.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (630)
633

>  <Formula> (630)
C19H20O6

>  <MolWeight> (630)
344.3585

>  <Cat> (630)
S9422

>  <Name> (630)
Diosbulbin B

>  <Target> (630)
Others

>  <Form> (630)
free base

>  <CAS> (630)
20086-06-0

>  <URL> (630)
https://www.selleckchem.com/products/diosbulbin-b.html

$$$$
S9423 Narcissoside.cdx
csChFnd80/12052509052D

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M  END
>  <Mol_ID> (631)
634

>  <Formula> (631)
C28H32O16

>  <MolWeight> (631)
624.54408

>  <Cat> (631)
S9423

>  <Name> (631)
Narcissoside

>  <Target> (631)
Others

>  <Form> (631)
free base

>  <CAS> (631)
604-80-8

>  <URL> (631)
https://www.selleckchem.com/products/narcissoside.html

$$$$
S9424 Liensinine diperchlorate.cdx
csChFnd80/12052509052D

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M  END
>  <Mol_ID> (632)
635

>  <Formula> (632)
C37H44Cl2N2O14

>  <MolWeight> (632)
811.65626

>  <Cat> (632)
S9424

>  <Name> (632)
Liensinine diperchlorate

>  <Target> (632)
Autophagy,Mitophagy

>  <Form> (632)
free base

>  <CAS> (632)
5088-90-4

>  <URL> (632)
https://www.selleckchem.com/products/liensinine-diperchlorate.html

$$$$
S9425 Trifolirhizin.cdx
csChFnd80/12052509052D

 34 39  0  0  0  0  0  0  0  0999 V2000
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    0.0000    5.6019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7951    2.8458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4452    4.9834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 33  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 34  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22 19  1  1  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  6  0  0  0
 25 28  1  0  0  0  0
 25 29  1  1  0  0  0
 26 30  1  1  0  0  0
 26 28  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (633)
636

>  <Formula> (633)
C22H22O10

>  <MolWeight> (633)
446.40408

>  <Cat> (633)
S9425

>  <Name> (633)
Trifolirhizin

>  <Target> (633)
Immunology & Inflammation related

>  <Form> (633)
free base

>  <CAS> (633)
6807-83-6

>  <URL> (633)
https://www.selleckchem.com/products/trifolirhizin.html

$$$$
S9427 Tabersonine.cdx
csChFnd80/12052509052D

 26 30  0  0  0  0  0  0  0  0999 V2000
    4.5423    5.9137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7963    6.6604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5423    4.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816    5.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098    7.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9750    5.9305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7797    8.0569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7629    3.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224    3.9382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816    4.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114    6.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5423    8.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9750    4.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    6.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1577    5.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9916    8.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7629    2.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114    3.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    8.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4620    5.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241    1.5224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0545    1.6609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7963    5.4104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 26  1  6  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  6  0  0  0
  7 16  1  0  0  0  0
  7 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  2  0  0  0  0
 18 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (634)
637

>  <Formula> (634)
C21H24N2O2

>  <MolWeight> (634)
336.42746

>  <Cat> (634)
S9427

>  <Name> (634)
Tabersonine

>  <Target> (634)
Immunology & Inflammation related

>  <Form> (634)
free base

>  <CAS> (634)
4429-63-4

>  <URL> (634)
https://www.selleckchem.com/products/tabersonine.html

$$$$
S9429 6¦Á-Hydroxygeniposide.cdx
csChFnd80/12052509052D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.0996    8.4106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0996    7.0046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3140    6.3080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5281    7.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281    8.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140    9.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7639    8.8388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9395    7.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7639    6.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   10.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0996    9.8102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0996    5.6050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059    5.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281   11.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0996   11.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7425   10.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059   10.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140    4.9019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281    4.2054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5281    2.7993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7425    2.1026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9568    2.7993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9568    4.2054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7425    4.9019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1710    4.9019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7425    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7425    6.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1710    2.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9568    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  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  2  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
  1 11  1  1  0  0  0
  2 12  1  1  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 10  1  0  0  0  0
 10 16  2  0  0  0  0
 15 17  1  0  0  0  0
  7 18  1  6  0  0  0
  3 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 20 19  1  1  0  0  0
 24 26  1  1  0  0  0
 22 27  1  1  0  0  0
 25 28  1  6  0  0  0
 23 29  1  6  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (635)
638

>  <Formula> (635)
C17H24O11

>  <MolWeight> (635)
404.36586

>  <Cat> (635)
S9429

>  <Name> (635)
6¦Á-Hydroxygeniposide

>  <Target> (635)
Others

>  <Form> (635)
free base

>  <CAS> (635)
52613-28-2

>  <URL> (635)
https://www.selleckchem.com/products/6alpha-hydroxygeniposide.html

$$$$
S9432 Ginkgolic Acid.cdx
csChFnd80/12052509052D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.4156    4.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    4.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    6.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    4.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    6.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0535    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4784    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6908    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9032    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9032    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6908    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4784    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0535    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (636)
639

>  <Formula> (636)
C22H34O3

>  <MolWeight> (636)
346.50356

>  <Cat> (636)
S9432

>  <Name> (636)
Ginkgolic Acid

>  <Target> (636)
Histone Acetyltransferase,SUMO

>  <Form> (636)
free base

>  <CAS> (636)
22910-60-7

>  <URL> (636)
https://www.selleckchem.com/products/ginkgolic-acid-s9432.html

$$$$
S9434 8-Gingerol.cdx
csChFnd80/12052509052D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6508    4.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    2.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340    4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8642    4.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0775    4.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    2.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2894    4.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5020    4.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2894    6.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7143    4.9160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9267    4.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1391    4.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3514    4.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5638    4.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7762    4.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9886    4.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2009    4.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7143    6.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 23  1  1  0  0  0
M  END
>  <Mol_ID> (637)
640

>  <Formula> (637)
C19H30O4

>  <MolWeight> (637)
322.4391

>  <Cat> (637)
S9434

>  <Name> (637)
8-Gingerol

>  <Target> (637)
Others

>  <Form> (637)
free base

>  <CAS> (637)
23513-08-8

>  <URL> (637)
https://www.selleckchem.com/products/8-gingerol.html

$$$$
S9435 Secoxyloganin.cdx
csChFnd80/12052509052D

 28 29  0  0  0  0  0  0  0  0999 V2000
    7.2748    3.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4872    4.2001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6997    3.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6997    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.3999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6374    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  3  8  1  6  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 11 13  1  0  0  0  0
  4 11  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  1  0  0  0
 25 26  1  0  0  0  0
 16 24  1  0  0  0  0
 16 15  1  1  0  0  0
  1 15  1  1  0  0  0
 27 28  2  0  0  0  0
  2 27  1  6  0  0  0
M  END
>  <Mol_ID> (638)
641

>  <Formula> (638)
C17H24O11

>  <MolWeight> (638)
404.36586

>  <Cat> (638)
S9435

>  <Name> (638)
Secoxyloganin

>  <Target> (638)
Others

>  <Form> (638)
free base

>  <CAS> (638)
58822-47-2

>  <URL> (638)
https://www.selleckchem.com/products/secoxyloganin.html

$$$$
S9437 Echinatin.cdx
csChFnd80/12052509052D

 20 21  0  0  0  0  0  0  0  0999 V2000
    8.4871    2.1000    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    2.8000    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    0.0000    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
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (639)
642

>  <Formula> (639)
C16H14O4

>  <MolWeight> (639)
270.27996

>  <Cat> (639)
S9437

>  <Name> (639)
Echinatin

>  <Target> (639)
Immunology & Inflammation related

>  <Form> (639)
free base

>  <CAS> (639)
34221-41-5

>  <URL> (639)
https://www.selleckchem.com/products/echinatin.html

$$$$
S9439 Kaurenoic acid.cdx
csChFnd80/12052509052D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.5384    5.2198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7472    4.5308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3221    4.5308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5384    6.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9635    5.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7472    3.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9635    3.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221    3.1179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1056    5.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3144    5.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7472    7.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9635    6.6248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5384    2.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1607    5.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1056    2.4251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8892    4.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5157    6.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892    3.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4127    1.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5098    1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1056    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221    1.7179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384    3.8198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
 12  5  1  6  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 13  1  0  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  6  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
  8 23  1  1  0  0  0
  1 24  1  1  0  0  0
M  END
>  <Mol_ID> (640)
643

>  <Formula> (640)
C20H30O2

>  <MolWeight> (640)
302.451

>  <Cat> (640)
S9439

>  <Name> (640)
Kaurenoic acid

>  <Synonyms> (640)
kaurenoate, kaur-16-en-18-oic acid

>  <Target> (640)
Immunology & Inflammation related

>  <Form> (640)
sodium salt

>  <CAS> (640)
6730-83-2

>  <URL> (640)
https://www.selleckchem.com/products/kaurenoic-acid.html

$$$$
S9441 Sibiricose A5.cdx
csChFnd80/12052509052D

 36 38  0  0  0  0  0  0  0  0999 V2000
    2.2837    8.9338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9197    7.5849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0993    6.8195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1846    7.7041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6828    9.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5397    7.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054   10.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7957    5.6025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481   10.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9913    5.6025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7506    8.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9613    7.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7506    9.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722    8.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3892    7.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3892    5.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6001    5.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8171    5.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8171    7.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6001    8.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0280    8.0429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2389    7.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0280    5.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7957    4.2034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5848    3.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848    2.1018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7957    1.3991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0127    2.1018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0127    3.5007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2236    1.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2236    4.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7957    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739    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  1  1  0  0  0  0
  4  6  1  6  0  0  0
  1  7  1  6  0  0  0
  3  8  1  6  0  0  0
  3  9  1  1  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  1  0  0  0  0
 26  8  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 30 32  1  1  0  0  0
 28 33  1  1  0  0  0
 31 34  1  6  0  0  0
 29 35  1  6  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (641)
644

>  <Formula> (641)
C22H30O14

>  <MolWeight> (641)
518.4652

>  <Cat> (641)
S9441

>  <Name> (641)
Sibiricose A5

>  <Target> (641)
Antioxidant

>  <Form> (641)
free base

>  <CAS> (641)
107912-97-0

>  <URL> (641)
https://www.selleckchem.com/products/sibiricose-a5.html

$$$$
S9442 Bergaptol.cdx
csChFnd80/12052509052D

 15 17  0  0  0  0  0  0  0  0999 V2000
    4.5900    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5900    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3499    2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7996    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573    2.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3499    4.1890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573    0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0161    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646    2.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8787    0.1264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2127    0.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (642)
645

>  <Formula> (642)
C11H6O4

>  <MolWeight> (642)
202.16294

>  <Cat> (642)
S9442

>  <Name> (642)
Bergaptol

>  <Synonyms> (642)
5-Hydroxypsoralen, 5-Hydroxyfuranocoumarin

>  <Target> (642)
P450 (e.g. CYP17)

>  <Form> (642)
free base

>  <CAS> (642)
486-60-2

>  <URL> (642)
https://www.selleckchem.com/products/bergaptol.html

$$$$
S9443 Schisantherin B.cdx
csChFnd80/12052509052D

 37 40  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8339    7.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176    5.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1486    5.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1481    7.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674    7.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542    5.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5786    5.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8874    4.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  2  0  0  0  0
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M  END
>  <Mol_ID> (643)
646

>  <Formula> (643)
C28H34O9

>  <MolWeight> (643)
514.56416

>  <Cat> (643)
S9443

>  <Name> (643)
Schisantherin B

>  <Synonyms> (643)
Gomisin-B, Wuweizi ester-B

>  <Target> (643)
Others

>  <Form> (643)
free base

>  <CAS> (643)
58546-55-7

>  <URL> (643)
https://www.selleckchem.com/products/schisantherin-b.html

$$$$
S9445 Ginkgolic Acid (C130).cdx
csChFnd80/12052509052D

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M  END
>  <Mol_ID> (644)
647

>  <Formula> (644)
C20H32O3

>  <MolWeight> (644)
320.46628

>  <Cat> (644)
S9445

>  <Name> (644)
Ginkgolic Acid (C13:0)

>  <Target> (644)
Histone Acetyltransferase,SUMO

>  <Form> (644)
free base

>  <CAS> (644)
20261-38-5

>  <URL> (644)
https://www.selleckchem.com/products/ginkgolic-acid-s9445.html

$$$$
S9446 Dihydrokavain.cdx
csChFnd80/12052509052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6455    2.7956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6455    4.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4362    6.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (645)
648

>  <Formula> (645)
C14H16O3

>  <MolWeight> (645)
232.27504

>  <Cat> (645)
S9446

>  <Name> (645)
Dihydrokavain

>  <Synonyms> (645)
Marindinin

>  <Target> (645)
Sodium Channel

>  <Form> (645)
free base

>  <CAS> (645)
587-63-3

>  <URL> (645)
https://www.selleckchem.com/products/dihydrokavain.html

$$$$
S9447 1F-Fructofuranosylnystose.cdx
csChFnd80/12052509052D

 56 60  0  0  0  0  0  0  0  0999 V2000
   18.2340    3.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0162    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8092    3.5094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5913    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8011    4.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (646)
649

>  <Formula> (646)
C30H52O26

>  <MolWeight> (646)
828.71828

>  <Cat> (646)
S9447

>  <Name> (646)
1F-Fructofuranosylnystose

>  <Target> (646)
Others

>  <Form> (646)
free base

>  <CAS> (646)
59432-60-9

>  <URL> (646)
https://www.selleckchem.com/products/1f-fructofuranosylnystose.html

$$$$
S9000 7,8-Dihydroxy-4-methylcoumarin.cdx
csChFnd80/12052509052D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (647)
650

>  <Formula> (647)
C10H8O4

>  <MolWeight> (647)
192.16812

>  <Cat> (647)
S9000

>  <Name> (647)
7,8-Dihydroxy-4-methylcoumarin

>  <Synonyms> (647)
DHMC

>  <Target> (647)
Others

>  <Form> (647)
free base

>  <CAS> (647)
2107-77-9

>  <URL> (647)
https://www.selleckchem.com/products/7-8-dihydroxy-4-methylcoumarin.html

$$$$
S9001 Malic acid.cdx
csChFnd80/12052509052D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8499    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4002    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    1.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (648)
651

>  <Formula> (648)
C4H6O5

>  <MolWeight> (648)
134.08744

>  <Cat> (648)
S9001

>  <Name> (648)
Malic acid

>  <Synonyms> (648)
Hydroxybutanedioic acid, 2-Hydroxysuccinic acid

>  <Target> (648)
Others

>  <Form> (648)
free base

>  <CAS> (648)
6915-15-7

>  <URL> (648)
https://www.selleckchem.com/products/malic-acid.html

$$$$
S9002 L-Fucose.cdx
csChFnd80/12052509052D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.6377    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8519    2.1017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4268    2.1017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6377    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0661    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8519    3.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268    3.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2674    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0661    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (649)
652

>  <Formula> (649)
C6H12O5

>  <MolWeight> (649)
164.15648

>  <Cat> (649)
S9002

>  <Name> (649)
L-Fucose

>  <Synonyms> (649)
6-Deoxy-L-Galactose, L-fucopyranose

>  <Target> (649)
Others

>  <Form> (649)
free base

>  <CAS> (649)
2438-80-4

>  <URL> (649)
https://www.selleckchem.com/products/l-fucose.html

$$$$
S9003 (R)-(-)-Mandelic acid.cdx
csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    2.8008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4253    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    4.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.8016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    0.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (650)
653

>  <Formula> (650)
C8H8O3

>  <MolWeight> (650)
152.14732

>  <Cat> (650)
S9003

>  <Name> (650)
(R)-(-)-Mandelic acid

>  <Synonyms> (650)
(R)-a-Hydroxy-benzeneacetic acid; (R)-2-Hydroxy-2-phenylacetic acid; (R)-2-Phenylglycolic acid

>  <Target> (650)
Others

>  <Form> (650)
free base

>  <CAS> (650)
611-71-2

>  <URL> (650)
https://www.selleckchem.com/products/mandelic-acid.html

$$$$
S9006 Perillartine.cdx
csChFnd80/12052509052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  3  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    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 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
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (651)
654

>  <Formula> (651)
C10H15NO

>  <MolWeight> (651)
165.2322

>  <Cat> (651)
S9006

>  <Name> (651)
Perillartine

>  <Synonyms> (651)
Perilla sugar, Peryllartine

>  <Target> (651)
Taste Receptor

>  <Form> (651)
free base

>  <CAS> (651)
30950-27-7

>  <URL> (651)
https://www.selleckchem.com/products/perillartine.html

$$$$
S9007 2'-Deoxyguanosine monohydrate.cdx
csChFnd80/12052509052D

 19 21  0  0  0  0  0  0  0  0999 V2000
    7.7229    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8689    1.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7361    2.2150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4046    1.7821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9723    0.4505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5818    2.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4043    4.0473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7357    3.6148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9714    5.3787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7941    6.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9709    7.6439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    7.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323    7.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323    9.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    7.2104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    5.1106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    5.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 12 19  2  0  0  0  0
  9 19  1  0  0  0  0
M  END
>  <Mol_ID> (652)
655

>  <Formula> (652)
C10H13N5O4

>  <MolWeight> (652)
267.24132

>  <Cat> (652)
S9007

>  <Name> (652)
2'-Deoxyguanosine monohydrate

>  <Synonyms> (652)
2'-Deoxy-D-guanosine

>  <Target> (652)
Others

>  <Form> (652)
free base

>  <CAS> (652)
961-07-9

>  <URL> (652)
https://www.selleckchem.com/products/2-deoxyguanosine-monohydrate.html

$$$$
S9023 20S-Ginsenoside Rh2.cdx
csChFnd80/12052509052D

 48 52  0  0  0  0  0  0  0  0999 V2000
   10.9354    3.4844    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1564    4.1688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7143    4.1842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9354    2.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8764    2.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1564    5.6309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5754    4.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0354    3.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4932    3.4844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7143    5.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7143    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3543    6.3076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9354    6.3076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5754    5.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4932    2.0844    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2876    4.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1120    4.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3543    7.7076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9354    7.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2876    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0899    3.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5754    8.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1564    8.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9109    9.1932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0899    2.0844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8709    0.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8288    0.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7964    7.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8688    1.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9787    8.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632    2.0844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1997    7.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632    3.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    1.3846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4208    8.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1997    6.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    4.2078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2057    2.0844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4265    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    3.5076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4265    5.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    6.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9910    5.4054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7132    6.8676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6143    6.6654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0143    0.9411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  6  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 45  1  6  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 46  1  1  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 47  1  6  0  0  0
 13 19  1  1  0  0  0
 15 20  1  0  0  0  0
 15 48  1  6  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 18 24  1  1  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 25  1  0  0  0  0
 22 28  1  0  0  0  0
 25 29  1  1  0  0  0
 28 30  1  0  0  0  0
 31 29  1  1  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  6  0  0  0
 37 40  1  0  0  0  0
 37 41  1  1  0  0  0
 38 42  1  1  0  0  0
 38 40  1  0  0  0  0
 40 43  1  6  0  0  0
 41 44  1  0  0  0  0
M  END
>  <Mol_ID> (653)
656

>  <Formula> (653)
C36H62O8

>  <MolWeight> (653)
622.87268

>  <Cat> (653)
S9023

>  <Name> (653)
20S-Ginsenoside Rh2

>  <Synonyms> (653)
(3b, 12b)-12, 20-Dihydroxydammar-24-en-3-yl b-D-glucopyranoside; ¦¤20(22)-Ginsenoside Rg6; (20E)-Ginsenoside F4

>  <Target> (653)
Immunology & Inflammation related

>  <Form> (653)
free base

>  <CAS> (653)
78214-33-2

>  <URL> (653)
https://www.selleckchem.com/products/20s-ginsenoside-rh2.html

$$$$
S9026 Hastatoside.cdx
csChFnd80/12052509052D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.1702    8.3564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3847    9.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702    6.9473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5669    4.1781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3847    6.2510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8098    8.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7653    4.8907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9960    4.1944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5669    2.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5993    8.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847    4.8422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9960    2.7853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5993    6.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7815    2.0890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7935    6.5426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3847   10.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3564   10.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539    9.7167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863   11.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7653    6.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2106    4.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2269    2.1052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5993   11.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7815    0.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916    5.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0123    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8139   10.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539    5.5384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  1  1  0  0  0  0
  1 19  1  1  0  0  0
 10  2  2  0  0  0  0
 16  2  1  0  0  0  0
  5  3  1  0  0  0  0
 15  3  1  0  0  0  0
  3 29  1  1  0  0  0
  4 11  1  1  0  0  0
  7  4  1  0  0  0  0
  9  4  1  0  0  0  0
  5 11  1  1  0  0  0
  5 13  1  0  0  0  0
 17  6  1  0  0  0  0
 18  6  2  0  0  0  0
  8  7  1  0  0  0  0
  7 21  1  6  0  0  0
  8 22  1  1  0  0  0
 12  8  1  0  0  0  0
 14  9  1  0  0  0  0
 13 10  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  6  0  0  0
 14 25  1  1  0  0  0
 15 26  1  1  0  0  0
 17 15  1  0  0  0  0
 20 16  2  0  0  0  0
 24 16  1  0  0  0  0
 28 24  1  0  0  0  0
 27 25  1  0  0  0  0
M  END
>  <Mol_ID> (654)
657

>  <Formula> (654)
C17H24O11

>  <MolWeight> (654)
404.36586

>  <Cat> (654)
S9026

>  <Name> (654)
Hastatoside

>  <Target> (654)
Others

>  <Form> (654)
free base

>  <CAS> (654)
50816-24-5

>  <URL> (654)
https://www.selleckchem.com/products/hastatoside.html

$$$$
S9034 Isochlorogenic acid C.cdx
csChFnd80/12052509052D

 37 39  0  0  0  0  0  0  0  0999 V2000
    2.2783    4.1964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4910    3.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032    4.1973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7027    5.5973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4900    6.2969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2778    5.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995    4.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4202    5.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9149    6.2978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9144    7.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1265    8.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3392    7.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7017    8.3973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5514    8.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7641    7.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9763    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9758    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7631   10.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5509    9.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1879   10.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1890    7.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9159    3.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1281    4.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3408    3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5529    4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1276    5.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7656    3.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7661    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9788    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1910    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1905    3.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9778    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4037    1.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9794    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4895    7.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000    2.8807    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
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1  7  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 11 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 13 15  1  0  0  0  0
 10 11  1  0  0  0  0
  4 10  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 24 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 28 33  2  0  0  0  0
 31 34  1  0  0  0  0
 30 35  1  0  0  0  0
 26 28  1  0  0  0  0
 23 24  1  0  0  0  0
  3 23  1  6  0  0  0
  5 36  1  1  0  0  0
  1 37  1  6  0  0  0
M  END
>  <Mol_ID> (655)
658

>  <Formula> (655)
C25H24O12

>  <MolWeight> (655)
516.45086

>  <Cat> (655)
S9034

>  <Name> (655)
Isochlorogenic acid C

>  <Synonyms> (655)
3,4-Dicaffeoylquinic acid; 4,5-Dicaffeoylquinic acid

>  <Target> (655)
ROS

>  <Form> (655)
free base

>  <CAS> (655)
57378-72-0

>  <URL> (655)
https://www.selleckchem.com/products/isochlorogenic-acid-c.html

$$$$
S9043 6-Shogaol.cdx
csChFnd80/12052509052D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.6240    4.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    4.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8303    4.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    4.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0319    4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    2.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    0.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2500    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2058    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4598    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2500    6.2996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6738    4.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8857    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0987    4.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3111    4.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5238    4.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (656)
659

>  <Formula> (656)
C17H24O3

>  <MolWeight> (656)
276.37066

>  <Cat> (656)
S9043

>  <Name> (656)
6-Shogaol

>  <Synonyms> (656)
FS42771

>  <Target> (656)
Immunology & Inflammation related

>  <Form> (656)
free base

>  <CAS> (656)
555-66-8

>  <URL> (656)
https://www.selleckchem.com/products/6-shogaol.html

$$$$
S9048 (+)-Gallocatechin.cdx
csChFnd80/12052509052D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.8437    4.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546    3.4983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2656    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7023    5.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    6.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7023    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546    2.0930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2656    5.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9282    6.2639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    7.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9132    3.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  3  2  2  0  0  0  0
 14  2  1  0  0  0  0
  8  3  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  6  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 13  5  1  0  0  0  0
  6 10  1  0  0  0  0
 17  6  1  0  0  0  0
  9  6  2  0  0  0  0
  7 11  1  0  0  0  0
 18  8  1  0  0  0  0
  8 15  2  0  0  0  0
  9 12  1  0  0  0  0
 19  9  1  0  0  0  0
 10 13  2  0  0  0  0
 20 10  1  0  0  0  0
 11 21  1  1  0  0  0
 16 14  2  0  0  0  0
 15 16  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
>  <Mol_ID> (657)
660

>  <Formula> (657)
C15H14O7

>  <MolWeight> (657)
306.26746

>  <Cat> (657)
S9048

>  <Name> (657)
(+)-Gallocatechin

>  <Synonyms> (657)
(2S, 3R)-3, 4-Dihydro-2-(3, 4, 5-trihydroxyphenyl)-2H-1-benzopyran-3, 5, 7-triol; (2S-trans)-3, 4-Dihydro-2-(3, 4, 5-trihydroxyphenyl)-2H-1-benzopyran-3, 5, 7-triol; (-)-Gallocatechol; Gallocatechin

>  <Target> (657)
Cannabinoid Receptor

>  <Form> (657)
free base

>  <CAS> (657)
970-73-0

>  <URL> (657)
https://www.selleckchem.com/products/gallocatechin.html

$$$$
S9049 Parishin A.cdx
csChFnd80/12052509052D

 70 75  0  0  0  0  0  0  0  0999 V2000
    2.4091    3.5142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4091    2.1113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6276    1.4099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8464    2.1113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8464    3.5142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (658)
661

>  <Formula> (658)
C45H56O25

>  <MolWeight> (658)
996.91114

>  <Cat> (658)
S9049

>  <Name> (658)
Parishin A

>  <Synonyms> (658)
FP74230

>  <Target> (658)
Others

>  <Form> (658)
free base

>  <CAS> (658)
62499-28-9

>  <URL> (658)
https://www.selleckchem.com/products/parishin-a.html

$$$$
S9050 Boldine.cdx
csChFnd80/12052509052D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (659)
662

>  <Formula> (659)
C19H21NO4

>  <MolWeight> (659)
327.37434

>  <Cat> (659)
S9050

>  <Name> (659)
Boldine

>  <Synonyms> (659)
1, 10-Dimethoxy-2, 9-dihydroxyaporphine; ex Peumus boldus

>  <Target> (659)
Adrenergic Receptor

>  <Form> (659)
free base

>  <CAS> (659)
476-70-0

>  <URL> (659)
https://www.selleckchem.com/products/boldine.html

$$$$
S9051 Asperulosid.cdx
csChFnd80/12052509052D

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.3074    6.2197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (660)
663

>  <Formula> (660)
C18H22O11

>  <MolWeight> (660)
414.36068

>  <Cat> (660)
S9051

>  <Name> (660)
Asperuloside

>  <Synonyms> (660)
OA35386

>  <Target> (660)
Immunology & Inflammation related

>  <Form> (660)
free base

>  <CAS> (660)
14259-45-1

>  <URL> (660)
https://www.selleckchem.com/products/asperulosid.html

$$$$
S9052 Auraptene.cdx
csChFnd80/12052509052D

 22 23  0  0  0  0  0  0  0  0999 V2000
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   10.9121    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7643    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9767    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (661)
664

>  <Formula> (661)
C19H22O3

>  <MolWeight> (661)
298.37618

>  <Cat> (661)
S9052

>  <Name> (661)
Auraptene

>  <Synonyms> (661)
7-geranyloxycoumarin

>  <Target> (661)
Immunology & Inflammation related,Interleukins,MMP

>  <Form> (661)
free base

>  <CAS> (661)
495-02-3

>  <URL> (661)
https://www.selleckchem.com/products/auraptene.html

$$$$
S9053 Irisflorentin.cdx
csChFnd80/12052509052D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.5671    4.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3479    4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    6.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7554    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440    4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3479    2.8107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3479    7.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760    7.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9954    4.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7554    2.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440    6.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112    4.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440    2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9954    6.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1836    4.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112    6.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4029    4.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1836    2.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6016    4.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3926    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6016    2.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8002    4.8825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3926    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8002    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0195    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1785    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8002    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 22  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (662)
665

>  <Formula> (662)
C20H18O8

>  <MolWeight> (662)
386.35212

>  <Cat> (662)
S9053

>  <Name> (662)
Irisflorentin

>  <Synonyms> (662)
FI73921

>  <Target> (662)
Immunology & Inflammation related

>  <Form> (662)
free base

>  <CAS> (662)
41743-73-1

>  <URL> (662)
https://www.selleckchem.com/products/irisflorentin.html

$$$$
S9057 Sinigrin.cdx
csChFnd80/12052509052D

 23 22  0  0  0  0  0  0  0  0999 V2000
    4.8369    3.5228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6376    4.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8563    2.1132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0494    4.2228    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312    3.4771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6497    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0688    1.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0494    5.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    2.0827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2188    4.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8348    6.3289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    6.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386    1.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8348    7.7277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    7.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    8.4280    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4716    8.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094    9.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3217    9.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217    7.2152    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2209    7.2717    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  1  0  0  0
  6  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (663)
666

>  <Formula> (663)
C10H16KNO9S2

>  <MolWeight> (663)
397.46364

>  <Cat> (663)
S9057

>  <Name> (663)
Sinigrin

>  <Synonyms> (663)
Allylglucosinolate, 2-Propenylglucosinolate

>  <Target> (663)
Fungal,Immunology & Inflammation related

>  <Form> (663)
free base

>  <CAS> (663)
3952-98-5

>  <URL> (663)
https://www.selleckchem.com/products/sinigrin.html

$$$$
S9060 Nystose.cdx
csChFnd80/12052509052D

 45 48  0  0  0  0  0  0  0  0999 V2000
    5.2039    3.5055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2039    4.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6099    3.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8031    3.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4898    2.1703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9804    5.6116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1718    4.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2182    2.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2929    1.3972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7802    1.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8709    7.1390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6582    4.8560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5632    5.0969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8533    1.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5464    7.8701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3113    5.5837    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6582    3.4560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2640    6.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5714    3.7003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8704    5.5304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4674    0.6448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.1088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5464    9.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988    4.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3204    7.3832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8885    3.2628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7277    4.3647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2938    6.8648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320    9.9713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0531    8.7574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3226    1.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1277    4.3647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4578    8.8838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5348    9.9941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7134    8.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3326    0.9168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7630   10.2481    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6110   10.9397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1705   10.3085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3275    7.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0497   10.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4850   12.3340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1708    9.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  2  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
 13  7  1  1  0  0  0
  8 14  1  1  0  0  0
  8  9  1  0  0  0  0
  9 15  1  6  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  6  0  0  0
 13 19  1  6  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  1  0  0  0
 17 25  1  1  0  0  0
 17 23  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  1  0  0  0
 23 30  1  6  0  0  0
 24 31  1  0  0  0  0
 32 26  1  1  0  0  0
 27 33  1  1  0  0  0
 27 28  1  0  0  0  0
 28 34  1  6  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  6  0  0  0
 33 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  1  0  0  0
 37 42  1  0  0  0  0
 39 43  1  1  0  0  0
 39 40  1  0  0  0  0
 40 44  1  6  0  0  0
 43 45  1  0  0  0  0
M  END
>  <Mol_ID> (664)
667

>  <Formula> (664)
C24H42O21

>  <MolWeight> (664)
666.57768

>  <Cat> (664)
S9060

>  <Name> (664)
Nystose

>  <Synonyms> (664)
1,1-Kestotetraose, Fungitetraose

>  <Target> (664)
Others

>  <Form> (664)
free base

>  <CAS> (664)
13133-07-8

>  <URL> (664)
https://www.selleckchem.com/products/nystose.html

$$$$
S9061 Hydroxy safflor yellow A.cdx
csChFnd80/12052509052D

 43 46  0  0  0  0  0  0  0  0999 V2000
    3.6407   11.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277   11.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268    9.6780    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2139    8.9788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0019    9.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    7.5788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4239    5.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    7.5771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    5.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    4.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    4.7755    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1601    3.7036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6380    2.3877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0166    2.1437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7374    1.3159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2153    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (665)
668

>  <Formula> (665)
C27H32O16

>  <MolWeight> (665)
612.53338

>  <Cat> (665)
S9061

>  <Name> (665)
Hydroxy safflor yellow A

>  <Synonyms> (665)
2, 4-Di-b-D-glucopyranosyl-3, 4, 5-trihydroxy-6-[(2E)-3-(4-hydroxyphenyl-1-oxo-2-propen-1-yl)-2, 5-cyclohexadien-1-one; Safflomin A

>  <Target> (665)
Immunology & Inflammation related

>  <Form> (665)
free base

>  <CAS> (665)
78281-02-4

>  <URL> (665)
https://www.selleckchem.com/products/hydroxy-safflor-yellow-a.html

$$$$
S9066 Specnuezhenide.cdx
csChFnd80/12052509052D

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 32 38  2  0  0  0  0
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 36 39  1  0  0  0  0
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 47 48  1  0  0  0  0
M  END
>  <Mol_ID> (666)
669

>  <Formula> (666)
C31H42O17

>  <MolWeight> (666)
686.65498

>  <Cat> (666)
S9066

>  <Name> (666)
Specnuezhenide

>  <Synonyms> (666)
Nuezhenide

>  <Target> (666)
Others

>  <Form> (666)
free base

>  <CAS> (666)
449733-84-0

>  <URL> (666)
https://www.selleckchem.com/products/specnuezhenide.html

$$$$
S9068 Trillin.cdx
csChFnd80/12052509052D

 46 52  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (667)
670

>  <Formula> (667)
C33H52O8

>  <MolWeight> (667)
576.76118

>  <Cat> (667)
S9068

>  <Name> (667)
Trillin

>  <Synonyms> (667)
Disogluside, Diosgenin glucoside

>  <Target> (667)
Immunology & Inflammation related

>  <Form> (667)
free base

>  <CAS> (667)
14144-06-0

>  <URL> (667)
https://www.selleckchem.com/products/trillin.html

$$$$
S9071 Nootkatone.cdx
csChFnd80/12052509052D

 16 17  0  0  0  0  0  0  0  0999 V2000
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    7.2742    2.8040    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
    8.4840    2.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    4.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  6  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
M  END
>  <Mol_ID> (668)
671

>  <Formula> (668)
C15H22O

>  <MolWeight> (668)
218.33458

>  <Cat> (668)
S9071

>  <Name> (668)
Nootkatone

>  <Target> (668)
Immunology & Inflammation related

>  <Form> (668)
free base

>  <CAS> (668)
4674-50-4

>  <URL> (668)
https://www.selleckchem.com/products/nootkatone.html

$$$$
S9072 Sweroside.cdx
csChFnd80/12052509052D

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.4870    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  1  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
    2.4248    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2123    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9118    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  8  1  1  0  0  0  0
 11  1  1  0  0  0  0
  2 10  1  1  0  0  0
  3  2  1  0  0  0  0
  5  2  1  0  0  0  0
  4  3  1  0  0  0  0
  3 18  1  6  0  0  0
  4 19  1  1  0  0  0
  9  4  1  0  0  0  0
 12  5  1  0  0  0  0
  6 14  1  0  0  0  0
  6 10  1  1  0  0  0
  6 13  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 23  8  1  0  0  0  0
  8 26  1  1  0  0  0
  9 12  1  0  0  0  0
  9 21  1  6  0  0  0
 15 11  1  0  0  0  0
 17 11  2  0  0  0  0
 12 24  1  1  0  0  0
 14 16  1  6  0  0  0
 22 15  1  0  0  0  0
 20 16  2  0  0  0  0
 23 22  1  0  0  0  0
 25 24  1  0  0  0  0
M  END
>  <Mol_ID> (669)
672

>  <Formula> (669)
C16H22O9

>  <MolWeight> (669)
358.34048

>  <Cat> (669)
S9072

>  <Name> (669)
Sweroside

>  <Synonyms> (669)
FS73846

>  <Target> (669)
Fungal,Immunology & Inflammation related

>  <Form> (669)
free base

>  <CAS> (669)
14215-86-2

>  <URL> (669)
https://www.selleckchem.com/products/sweroside.html

$$$$
S9075 Mulberroside A.cdx
csChFnd80/12052509052D

 40 43  0  0  0  0  0  0  0  0999 V2000
    6.0621    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9743    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1868    5.5998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3992    6.2998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3992    7.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6117    5.5998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8242    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6117    4.1998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.8242    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3992    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1868    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3992    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6117    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
  2 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 23 28  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  1  0  0  0
 39 40  1  0  0  0  0
 30 38  1  0  0  0  0
 30 29  1  1  0  0  0
 25 29  1  0  0  0  0
 21 22  1  0  0  0  0
 15 20  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
>  <Mol_ID> (670)
673

>  <Formula> (670)
C26H32O14

>  <MolWeight> (670)
568.52388

>  <Cat> (670)
S9075

>  <Name> (670)
Mulberroside A

>  <Synonyms> (670)
FM74212

>  <Target> (670)
Caspase,ERK,Interleukins,JNK,NF-¦ÊB,p38 MAPK,TNF-alpha

>  <Form> (670)
free base

>  <CAS> (670)
102841-42-9

>  <URL> (670)
https://www.selleckchem.com/products/mulberroside-a.html

$$$$
S9082 Manninotriose.cdx
csChFnd80/12052509052D

 35 36  0  0  0  0  0  0  0  0999 V2000
    4.1999    8.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5927    6.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5856    3.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070   10.9182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928    6.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4071   10.9264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3928    6.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7856    3.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3785    1.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6140   13.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4070   10.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7177   14.5450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5105   12.1119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9176   14.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4963    7.2829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0964    7.2870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4000    8.5015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1035    9.7117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5034    9.7076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6892    4.8457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.6069   10.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3105   12.1243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7106   12.1202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 23  2  1  6  0  0  0
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 21  4  1  1  0  0  0
  4 29  1  0  0  0  0
 18  5  1  6  0  0  0
 19  6  1  6  0  0  0
 20  7  1  1  0  0  0
 22  8  1  6  0  0  0
 24  9  1  1  0  0  0
 25 10  1  1  0  0  0
 11 28  1  0  0  0  0
 30 12  1  1  0  0  0
 31 13  1  6  0  0  0
 32 14  1  6  0  0  0
 33 15  1  6  0  0  0
 16 34  2  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (671)
674

>  <Formula> (671)
C18H32O16

>  <MolWeight> (671)
504.43708

>  <Cat> (671)
S9082

>  <Name> (671)
Manninotriose

>  <Target> (671)
Others

>  <Form> (671)
free base

>  <CAS> (671)
13382-86-0

>  <URL> (671)
https://www.selleckchem.com/products/manninotriose.html

$$$$
S9084 Rhoifolin.cdx
csChFnd80/12052509052D

 41 45  0  0  0  0  0  0  0  0999 V2000
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  8 14  1  0  0  0  0
  8 11  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 17 14  1  1  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 27 23  1  1  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  6  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  6  0  0  0
 32 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  6  0  0  0
 37 40  1  6  0  0  0
 37 38  1  0  0  0  0
 38 41  1  1  0  0  0
M  END
>  <Mol_ID> (672)
675

>  <Formula> (672)
C27H30O14

>  <MolWeight> (672)
578.5187

>  <Cat> (672)
S9084

>  <Name> (672)
Rhoifolin

>  <Synonyms> (672)
Rhoifoloside, Apigenin 7-O-neohesperidoside, Apigenin-7-O-rhamnoglucoside

>  <Target> (672)
Anti-infection,Immunology & Inflammation related

>  <Form> (672)
free base

>  <CAS> (672)
17306-46-6

>  <URL> (672)
https://www.selleckchem.com/products/rhoifolin.html

$$$$
S9086 Dihydrocapsaicin.cdx
csChFnd80/12052509052D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.6423    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    3.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    4.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0661    2.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2796    1.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    4.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2796    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7041    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1289    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5537    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7661    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9786    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7661    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (673)
676

>  <Formula> (673)
C18H29NO3

>  <MolWeight> (673)
307.42776

>  <Cat> (673)
S9086

>  <Name> (673)
Dihydrocapsaicin

>  <Synonyms> (673)
6,7-Dihydrocapsaicin, 8-Methyl-N-vanillylnonanamide, CCRIS1589

>  <Target> (673)
TRP Channel

>  <Form> (673)
free base

>  <CAS> (673)
19408-84-5

>  <URL> (673)
https://www.selleckchem.com/products/dihydrocapsaicin.html

$$$$
S9088 Calycosin-7-O-beta-D-glucoside.cdx
csChFnd80/12052509052D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2125    4.1999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    2.7999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.8999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9115    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5489    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7613    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9738    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5489    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7613    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0  0  0  0
 16 17  2  0  0  0  0
 20 21  2  0  0  0  0
 22 25  2  0  0  0  0
 27 19  2  0  0  0  0
 18 28  2  0  0  0  0
 15 30  2  0  0  0  0
 31 12  2  0  0  0  0
  1  6  1  6  0  0  0
  1  2  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3  8  1  6  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10  4  1  0  0  0  0
  4 11  1  6  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  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
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  0  0  0  0
  4  5  1  0  0  0  0
  5 32  1  1  0  0  0
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (674)
677

>  <Formula> (674)
C22H22O10

>  <MolWeight> (674)
446.40408

>  <Cat> (674)
S9088

>  <Name> (674)
Calycosin-7-O-beta-D-glucoside

>  <Target> (674)
Immunology & Inflammation related

>  <Form> (674)
free base

>  <CAS> (674)
20633-67-4

>  <URL> (674)
https://www.selleckchem.com/products/calycosin-7-o-beta-d-glucoside.html

$$$$
S9089 Magnoflorine.cdx
csChFnd80/12052509052D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.2747    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.7725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.0725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8498    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.9725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2747    7.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.8725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  4  2  1  0  0  0  0
  9  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  3  1  0  0  0  0
  3 26  1  6  0  0  0
 10  4  1  0  0  0  0
  6  4  2  0  0  0  0
 21  5  1  0  0  0  0
 22  5  1  0  0  0  0
 13  5  1  0  0  0  0
  6  8  1  0  0  0  0
 16  6  1  0  0  0  0
 12  7  2  0  0  0  0
 15  7  1  0  0  0  0
 18  9  1  0  0  0  0
 11  9  2  0  0  0  0
 14 10  2  0  0  0  0
 19 10  1  0  0  0  0
 11 12  1  0  0  0  0
 20 11  1  0  0  0  0
 13 15  1  0  0  0  0
 23 14  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  2  0  0  0  0
 24 20  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
>  <Mol_ID> (675)
678

>  <Formula> (675)
C20H24NO4+

>  <MolWeight> (675)
342.40886

>  <Cat> (675)
S9089

>  <Name> (675)
Magnoflorine

>  <Synonyms> (675)
Escholin, Thalictrin

>  <Target> (675)
Tyrosinase

>  <Form> (675)
free base

>  <CAS> (675)
2141-09-5

>  <URL> (675)
https://www.selleckchem.com/products/magnoflorine.html

$$$$
S9090 Corilagin.cdx
csChFnd80/12052509052D

 45 49  0  0  0  0  0  0  0  0999 V2000
    6.8481    3.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3976    5.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0282    3.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8481    1.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3976    6.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2401    4.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0282    5.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0881    3.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0282    1.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7581    1.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2401    7.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410    7.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276    5.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2629    3.1797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8410    9.8849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.4877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2457    1.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8481   10.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5616    8.5844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1260    8.5393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1260   10.0050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5840    9.9599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8619    7.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7504    7.8629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8619   10.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1625    9.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3187   10.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1625    8.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5313    9.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5892   12.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7443   10.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 23 15  1  1  0  0  0
 17 24  1  0  0  0  0
 19 25  1  0  0  0  0
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 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 29 26  1  1  0  0  0
 27 30  1  0  0  0  0
 27 31  1  6  0  0  0
 28 32  1  6  0  0  0
 28 29  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  1  0  0  0
 30 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  1  0  0  0  0
 36 39  2  0  0  0  0
 38 40  2  0  0  0  0
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 41 44  1  0  0  0  0
 41 42  2  0  0  0  0
 42 45  1  0  0  0  0
M  END
>  <Mol_ID> (676)
679

>  <Formula> (676)
C27H22O18

>  <MolWeight> (676)
634.45278

>  <Cat> (676)
S9090

>  <Name> (676)
Corilagin

>  <Target> (676)
Immunology & Inflammation related,TNF-alpha

>  <Form> (676)
free base

>  <CAS> (676)
23094-69-1

>  <URL> (676)
https://www.selleckchem.com/products/corilagin.html

$$$$
S9091 10-Gingerol.cdx
csChFnd80/12052509052D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3990    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (677)
680

>  <Formula> (677)
C21H34O4

>  <MolWeight> (677)
350.49226

>  <Cat> (677)
S9091

>  <Name> (677)
10-Gingerol

>  <Target> (677)
Immunology & Inflammation related

>  <Form> (677)
free base

>  <CAS> (677)
23513-15-7

>  <URL> (677)
https://www.selleckchem.com/products/10-gingerol.html

$$$$
S9093 Nardosinone.cdx
csChFnd80/12052509052D

 20 22  0  0  0  0  0  0  0  0999 V2000
    5.3109    5.7090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8830    4.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406    3.4939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.9221    5.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    4.1887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
  3  6  1  0  0  0  0
  4 13  1  0  0  0  0
  7 14  2  0  0  0  0
 12 15  1  1  0  0  0
 13 16  1  1  0  0  0
  4 17  1  1  0  0  0
  3 18  1  1  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
M  END
>  <Mol_ID> (678)
681

>  <Formula> (678)
C15H22O3

>  <MolWeight> (678)
250.33338

>  <Cat> (678)
S9093

>  <Name> (678)
Nardosinone

>  <Target> (678)
Others

>  <Form> (678)
free base

>  <CAS> (678)
23720-80-1

>  <URL> (678)
https://www.selleckchem.com/products/nardosinone.html

$$$$
S9094 Pogostone.cdx
csChFnd80/12052509052D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.6327    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    3.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    4.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4219    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2507    1.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4465    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6426    1.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  7  1  1  0  0  0  0
  5  2  1  0  0  0  0
  8  2  2  0  0  0  0
  4  3  1  0  0  0  0
 10  3  1  0  0  0  0
  6  4  2  0  0  0  0
  5  6  1  0  0  0  0
 13  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
>  <Mol_ID> (679)
682

>  <Formula> (679)
C12H16O4

>  <MolWeight> (679)
224.25304

>  <Cat> (679)
S9094

>  <Name> (679)
Pogostone

>  <Target> (679)
Anti-infection

>  <Form> (679)
free base

>  <CAS> (679)
23800-56-8

>  <URL> (679)
https://www.selleckchem.com/products/pogostone.html

$$$$
S9095 Senegenin.cdx
csChFnd80/12052509052D

 40 44  0  0  0  0  0  0  0  0999 V2000
    8.6534    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.8658    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8658    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0782    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2906    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0782    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5570    4.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4569    6.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3568    5.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9358    7.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8658    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6534    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4409    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2286    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2286    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5913    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5913    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2286    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  6  0  0  0
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  7  5  1  0  0  0  0
  7  8  1  6  0  0  0
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 12  7  1  0  0  0  0
  1 12  1  0  0  0  0
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 16 15  1  0  0  0  0
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 27 20  1  0  0  0  0
 27 28  1  6  0  0  0
 29 27  1  0  0  0  0
 17 29  2  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  1  0  0  0
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 33 30  1  0  0  0  0
 34 33  1  0  0  0  0
 34 16  1  0  0  0  0
  1 34  1  0  0  0  0
 34 35  1  1  0  0  0
 20 36  1  6  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 16 39  1  6  0  0  0
  1 40  1  6  0  0  0
M  END
>  <Mol_ID> (680)
683

>  <Formula> (680)
C30H45ClO6

>  <MolWeight> (680)
537.1277

>  <Cat> (680)
S9095

>  <Name> (680)
Senegenin

>  <Synonyms> (680)
Tenuigenin

>  <Target> (680)
Immunology & Inflammation related

>  <Form> (680)
free base

>  <CAS> (680)
2469-34-3

>  <URL> (680)
https://www.selleckchem.com/products/senegenin.html

$$$$
S9098 Dehydrodiisoeugenol.cdx
csChFnd80/12052509052D

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>  <Mol_ID> (681)
684

>  <Formula> (681)
C20H22O4

>  <MolWeight> (681)
326.38628

>  <Cat> (681)
S9098

>  <Name> (681)
Dehydrodiisoeugenol

>  <Target> (681)
Immunology & Inflammation related

>  <Form> (681)
free base

>  <CAS> (681)
2680-81-1

>  <URL> (681)
https://www.selleckchem.com/products/dehydrodiisoeugenol.html

$$$$
S9099 Orientin.cdx
csChFnd80/12052509052D

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>  <Mol_ID> (682)
685

>  <Formula> (682)
C21H20O11

>  <MolWeight> (682)
448.3769

>  <Cat> (682)
S9099

>  <Name> (682)
Orientin

>  <Synonyms> (682)
Lutexin, Luteolin-8-glucoside

>  <Target> (682)
Antiviral,Bacterial,Immunology & Inflammation related

>  <Form> (682)
free base

>  <CAS> (682)
28608-75-5

>  <URL> (682)
https://www.selleckchem.com/products/orientin.html

$$$$

csChFnd80/12052509052D

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>  <Mol_ID> (683)
686

>  <Formula> (683)
C20H28O5

>  <MolWeight> (683)
348.43332

>  <Cat> (683)
S9101

>  <Name> (683)
Ingenol

>  <Target> (683)
PKC

>  <Form> (683)
free base

>  <CAS> (683)
30220-46-3

>  <URL> (683)
https://www.selleckchem.com/products/ingenol.html

$$$$
S9105 Ginsenoside CK.cdx
csChFnd80/12052509052D

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>  <Mol_ID> (684)
687

>  <Formula> (684)
C36H62O8

>  <MolWeight> (684)
622.87268

>  <Cat> (684)
S9105

>  <Name> (684)
Ginsenoside CK

>  <Target> (684)
Immunology & Inflammation related

>  <Form> (684)
free base

>  <CAS> (684)
39262-14-1

>  <URL> (684)
https://www.selleckchem.com/products/ginsenoside-ck.html

$$$$
S9107 Glycitein.cdx
csChFnd80/12052509052D

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M  END
>  <Mol_ID> (685)
688

>  <Formula> (685)
C16H12O5

>  <MolWeight> (685)
284.26348

>  <Cat> (685)
S9107

>  <Name> (685)
Glycitein

>  <Target> (685)
ROS

>  <Form> (685)
free base

>  <CAS> (685)
40957-83-3

>  <URL> (685)
https://www.selleckchem.com/products/glycitein.html

$$$$
S9109 1-Kestose.cdx
csChFnd80/12052509052D

 34 36  0  0  0  0  0  0  0  0999 V2000
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  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
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 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  6  0  0  0
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 15 20  1  1  0  0  0
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 18 23  1  0  0  0  0
 18 24  1  6  0  0  0
 19 25  1  6  0  0  0
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 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  1  0  0  0
 24 30  1  0  0  0  0
 27 31  1  1  0  0  0
 27 28  1  0  0  0  0
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M  END
>  <Mol_ID> (686)
689

>  <Formula> (686)
C18H32O16

>  <MolWeight> (686)
504.43708

>  <Cat> (686)
S9109

>  <Name> (686)
1-Kestose

>  <Synonyms> (686)
1F-beta-D-Fructosylsucrose

>  <Target> (686)
Others

>  <Form> (686)
free base

>  <CAS> (686)
470-69-9

>  <URL> (686)
https://www.selleckchem.com/products/1-kestose.html

$$$$
S9110 Morin.cdx
csChFnd80/12052509052D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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M  END
>  <Mol_ID> (687)
690

>  <Formula> (687)
C15H10O7

>  <MolWeight> (687)
302.2357

>  <Cat> (687)
S9110

>  <Name> (687)
Morin

>  <Synonyms> (687)
Al-Morin, Aurantica, Calico Yellow, Toxylon pomiferum

>  <Target> (687)
Others

>  <Form> (687)
free base

>  <CAS> (687)
480-16-0

>  <URL> (687)
https://www.selleckchem.com/products/morin.html

$$$$
S9111 Isorhamnetin.cdx
csChFnd80/12052509052D

 23 25  0  0  0  0  0  0  0  0999 V2000
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    3.6287    4.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8160    6.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0367    6.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7992    8.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873    6.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  1  0  0  0  0
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M  END
>  <Mol_ID> (688)
691

>  <Formula> (688)
C16H12O7

>  <MolWeight> (688)
316.26228

>  <Cat> (688)
S9111

>  <Name> (688)
Isorhamnetin

>  <Synonyms> (688)
3-methylquercetin, 3'-Methoxyquercetin, Isorhamnetol

>  <Target> (688)
Tyrosinase

>  <Form> (688)
free base

>  <CAS> (688)
480-19-3

>  <URL> (688)
https://www.selleckchem.com/products/isorhamnetin.html

$$$$
S9112 Kaempferitrin.cdx
csChFnd80/12052509052D

 41 45  0  0  0  0  0  0  0  0999 V2000
   10.9085    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9084    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3161    2.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4104    2.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065    4.9131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8327    4.9193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2165    4.1773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4065    6.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040    4.8773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
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 12  6  1  6  0  0  0
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  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
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 13 19  1  0  0  0  0
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 15 20  2  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  1  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 21  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 31 27  1  6  0  0  0
 28 32  1  6  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  1  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  1  0  0  0
 37 40  1  1  0  0  0
 37 38  1  0  0  0  0
 38 41  1  6  0  0  0
M  END
>  <Mol_ID> (689)
692

>  <Formula> (689)
C27H30O14

>  <MolWeight> (689)
578.5187

>  <Cat> (689)
S9112

>  <Name> (689)
Kaempferitrin

>  <Synonyms> (689)
Lespenefril, Lespedin, Lespenephryl, Kaempferol 3,7-dirhamnoside

>  <Target> (689)
Anti-infection,Immunology & Inflammation related

>  <Form> (689)
free base

>  <CAS> (689)
482-38-2

>  <URL> (689)
https://www.selleckchem.com/products/kaempferitrin.html

$$$$
S9113 Ononin.cdx
csChFnd80/12052509052D

 31 34  0  0  0  0  0  0  0  0999 V2000
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    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
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 O   0  0  0  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
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 16 13  1  1  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  6  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  1  0  0  0
 23 28  1  1  0  0  0
 23 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  6  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (690)
693

>  <Formula> (690)
C22H22O9

>  <MolWeight> (690)
430.40468

>  <Cat> (690)
S9113

>  <Name> (690)
Ononin

>  <Synonyms> (690)
Formononetin glucoside, Formononetin 7-O-glucoside

>  <Target> (690)
Anti-infection,Immunology & Inflammation related

>  <Form> (690)
free base

>  <CAS> (690)
486-62-4

>  <URL> (690)
https://www.selleckchem.com/products/ononin.html

$$$$
S9114 Polyphyllin I.cdx
csChFnd80/12052509052D

 65 73  0  0  0  0  0  0  0  0999 V2000
   12.1362   10.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1362    9.2065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3470    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5648    9.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5648   10.6052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3470   11.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7686    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9865    9.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9865   10.6052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7686   11.3011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2041   11.3011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2041   12.7067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9865   13.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7686   12.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4081   13.4026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6189   12.7067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6189   11.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4081   14.8013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8366   13.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8366   14.8013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5648   12.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2041   14.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183    8.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9797    7.6963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9797    6.2976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1905    5.5949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.1905    8.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7689    8.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7689    5.5949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510    7.6963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4081   12.0039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7686    9.9024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2041    9.9024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9865   12.0039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6192    4.1961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4014    3.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4014    2.0946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6192    1.3987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8300    2.0946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8300    3.5002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6192    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0408    4.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0408    1.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1905    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510    4.8989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2776    5.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 39 32  1  1  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
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 56 57  1  0  0  0  0
 49 33  1  1  0  0  0
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 51 56  1  6  0  0  0
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 20 64  1  1  0  0  0
 62 65  1  1  0  0  0
M  END
>  <Mol_ID> (691)
694

>  <Formula> (691)
C44H70O16

>  <MolWeight> (691)
855.017

>  <Cat> (691)
S9114

>  <Name> (691)
Polyphyllin I

>  <Target> (691)
JNK

>  <Form> (691)
free base

>  <CAS> (691)
50773-41-6

>  <URL> (691)
https://www.selleckchem.com/products/polyphyllin-i.html

$$$$
S9118 Beta-Asarone.cdx
csChFnd80/12052509052D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    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
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
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  8 12  1  0  0  0  0
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 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (692)
695

>  <Formula> (692)
C12H16O3

>  <MolWeight> (692)
208.25364

>  <Cat> (692)
S9118

>  <Name> (692)
Beta-Asarone

>  <Target> (692)
Others

>  <Form> (692)
free base

>  <CAS> (692)
5273-86-9

>  <URL> (692)
https://www.selleckchem.com/products/beta-asarone.html

$$$$
S9119 Leonuride.cdx
csChFnd80/12052509052D

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.2126    3.5008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6433    3.5002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4303    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6433    2.0998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0685    3.5004    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4306    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2774    4.2006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8560    4.2004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5714    5.5724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0687    2.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4954    3.5008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2774    1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4954    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9665    5.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312    4.4384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8557    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4306    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6924    6.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    5.6015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2258    5.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751    2.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1449    5.0238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9003    4.1462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  1  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  2  9  1  1  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 10  1  0  0  0  0
 16 12  1  0  0  0  0
  4 17  1  6  0  0  0
  5 18  1  6  0  0  0
  7 19  1  1  0  0  0
  1 20  1  1  0  0  0
 10 21  1  1  0  0  0
 22 20  1  0  0  0  0
 10 23  1  6  0  0  0
 12 24  1  1  0  0  0
  8 25  1  1  0  0  0
  2  5  1  0  0  0  0
 12 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 26  1  1  0  0  0
M  END
>  <Mol_ID> (693)
696

>  <Formula> (693)
C15H24O9

>  <MolWeight> (693)
348.34566

>  <Cat> (693)
S9119

>  <Name> (693)
Leonuride

>  <Synonyms> (693)
Ajugol

>  <Target> (693)
Others

>  <Form> (693)
free base

>  <CAS> (693)
52949-83-4

>  <URL> (693)
https://www.selleckchem.com/products/leonuride.html

$$$$
S9120 Scutellarein.cdx
csChFnd80/12052509052D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6532    2.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    4.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8710    2.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4462    2.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0780    2.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284    2.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673    4.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8389    6.2720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    4.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    6.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2958    2.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    2.0351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3065    0.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5028    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7313    0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9490    0.0185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  8 14  1  0  0  0  0
  8 11  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (694)
697

>  <Formula> (694)
C15H10O6

>  <MolWeight> (694)
286.2363

>  <Cat> (694)
S9120

>  <Name> (694)
Scutellarein

>  <Synonyms> (694)
6-Hydroxyapigenin

>  <Target> (694)
Antiviral,Immunology & Inflammation related

>  <Form> (694)
free base/salt 

>  <CAS> (694)
529-53-3

>  <URL> (694)
https://www.selleckchem.com/products/scutellarein.html

$$$$
S9122 Tectorigenin.cdx
csChFnd80/12052509052D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.8473    2.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8473    0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0651    2.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    2.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0651    0.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2879    2.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0651    4.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    2.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    4.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2879    0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5011    2.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    2.8193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033    0.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5011    4.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093    2.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093    4.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9124    2.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9124    4.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    4.9153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (695)
698

>  <Formula> (695)
C16H12O6

>  <MolWeight> (695)
300.26288

>  <Cat> (695)
S9122

>  <Name> (695)
Tectorigenin

>  <Target> (695)
Bacterial,Estrogen/progestogen Receptor

>  <Form> (695)
free base

>  <CAS> (695)
548-77-6

>  <URL> (695)
https://www.selleckchem.com/products/tectorigenin.html

$$$$
S9123 Eriodictyol.cdx
csChFnd80/12052509052D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 11  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (696)
699

>  <Formula> (696)
C15H12O6

>  <MolWeight> (696)
288.25218

>  <Cat> (696)
S9123

>  <Name> (696)
Eriodictyol

>  <Target> (696)
Immunology & Inflammation related

>  <Form> (696)
free base

>  <CAS> (696)
552-58-9

>  <URL> (696)
https://www.selleckchem.com/products/eriodictyol.html

$$$$
S9125 Apigetrin.cdx
csChFnd80/12052509052D

 31 34  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    6.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4250    2.1001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4250    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0001    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    7.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  5 11  2  0  0  0  0
 11 12  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 13 19  2  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 21 29  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <Mol_ID> (697)
700

>  <Formula> (697)
C21H20O10

>  <MolWeight> (697)
432.3775

>  <Cat> (697)
S9125

>  <Name> (697)
Apigetrin

>  <Synonyms> (697)
Cosmetin, Cosmosioside, Thalictiin, Cosmosin, Apigenin 7-glucoside

>  <Target> (697)
Immunology & Inflammation related

>  <Form> (697)
free base

>  <CAS> (697)
578-74-5

>  <URL> (697)
https://www.selleckchem.com/products/apigetrin.html

$$$$
S9126 Schizandrol B.cdx
csChFnd80/12052509052D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.0896    6.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896    5.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0828    7.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0828    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105    4.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7186    8.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4939    7.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471    8.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3643    3.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3604    9.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3690    2.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    5.0255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0218    2.9591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7581   10.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0068    0.9865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9933    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
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  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 13  1  0  0  0  0
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 13 19  1  0  0  0  0
 14 20  1  6  0  0  0
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 16 22  1  0  0  0  0
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 17 24  1  1  0  0  0
 18 25  1  0  0  0  0
 19 21  1  0  0  0  0
 22 26  1  0  0  0  0
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  4 28  1  0  0  0  0
 28 29  1  0  0  0  0
  6 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (698)
701

>  <Formula> (698)
C23H28O7

>  <MolWeight> (698)
416.46422

>  <Cat> (698)
S9126

>  <Name> (698)
Schizandrol B

>  <Synonyms> (698)
Gomisin A, Besigomsin, Wuweizi alcohol B, Gamma-Schisandrin

>  <Target> (698)
Others

>  <Form> (698)
free base

>  <CAS> (698)
58546-54-6

>  <URL> (698)
https://www.selleckchem.com/products/schizandrol-b.html

$$$$
S9129 20(S)-Ginsenoside Rh1.cdx
csChFnd80/12052509052D

 49 53  0  0  0  0  0  0  0  0999 V2000
    6.0723    8.3224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8676    9.0354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2977    9.0354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0723    6.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    8.3224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8676   10.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2977   10.4339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6339    8.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2977    7.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676    6.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6351    6.9168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4096    9.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    9.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723   11.1472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6550   10.8981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.1842    8.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723   12.5182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0217   12.2343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9546    4.2372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1842    6.9168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5096    4.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475    4.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3443   12.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4432   12.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6894   13.8058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3118   11.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1385    2.0495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4610    4.1888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.6468   11.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4471    2.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1385    0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6964   10.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8468    7.7892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  1 45  1  1  0  0  0
  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
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 14 20  1  1  0  0  0
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 15 16  1  0  0  0  0
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 22 17  1  1  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 23  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  1  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 23 31  1  1  0  0  0
 26 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  6  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  1  0  0  0
 34 39  1  1  0  0  0
 34 37  1  0  0  0  0
 36 40  2  0  0  0  0
 37 41  1  6  0  0  0
 38 42  1  0  0  0  0
 40 43  1  0  0  0  0
 40 44  1  0  0  0  0
M  END
>  <Mol_ID> (699)
702

>  <Formula> (699)
C36H62O9

>  <MolWeight> (699)
638.87208

>  <Cat> (699)
S9129

>  <Name> (699)
20(S)-Ginsenoside Rh1

>  <Synonyms> (699)
Prosapogenin A2, Sanchinoside B2, Sanchinoside Rh1

>  <Target> (699)
Immunology & Inflammation related,Interleukins,PPAR,TNF-alpha

>  <Form> (699)
free base

>  <CAS> (699)
63223-86-9

>  <URL> (699)
https://www.selleckchem.com/products/20-s-ginsenoside-rh1.html

$$$$
S9130 Rubusoside.cdx
csChFnd80/12052509052D

 47 52  0  0  0  0  0  0  0  0999 V2000
    3.5041    2.4633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9063    8.8123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0441    4.5624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6327    4.5624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8939    7.5981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1164    2.4633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6349   10.0094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0747    9.9747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3877    3.6950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7418    1.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6327    3.1745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4358    2.4808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2326    3.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5655    7.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2847    1.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7513    8.7777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1164    4.9093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6746    6.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0053    7.5635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5214    4.9093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5012    8.8123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3450    5.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4890    7.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4358    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8380   11.1543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1390    8.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2326    6.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0869    6.3490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8296    3.8858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
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 14  2  1  0  0  0  0
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 15  3  1  0  0  0  0
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 39 12  1  0  0  0  0
 12 41  1  1  0  0  0
 21 13  1  0  0  0  0
 20 14  1  0  0  0  0
 26 15  1  0  0  0  0
 15 47  1  1  0  0  0
 17 20  1  0  0  0  0
 17 35  1  6  0  0  0
 18 36  1  6  0  0  0
 18 21  1  0  0  0  0
 19 24  1  0  0  0  0
 30 19  2  0  0  0  0
 20 40  1  1  0  0  0
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 27 25  1  0  0  0  0
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 37 45  1  0  0  0  0
 45 39  1  0  0  0  0
 43 40  1  0  0  0  0
 44 42  1  0  0  0  0
M  END
>  <Mol_ID> (700)
703

>  <Formula> (700)
C32H50O13

>  <MolWeight> (700)
642.7316

>  <Cat> (700)
S9130

>  <Name> (700)
Rubusoside

>  <Target> (700)
Others

>  <Form> (700)
free base

>  <CAS> (700)
64849-39-4

>  <URL> (700)
https://www.selleckchem.com/products/rubusoside.html

$$$$
S9133 Chicoric acid.cdx
csChFnd80/12052509052D

 34 35  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3990    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6114    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5 10  1  0  0  0  0
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  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
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 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 13 17  2  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 29  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 28 31  1  0  0  0  0
 29 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (701)
704

>  <Formula> (701)
C22H18O12

>  <MolWeight> (701)
474.37112

>  <Cat> (701)
S9133

>  <Name> (701)
Chicoric acid

>  <Synonyms> (701)
Dicaffeoyltartaric acid

>  <Target> (701)
Others

>  <Form> (701)
free base

>  <CAS> (701)
70831-56-0

>  <URL> (701)
https://www.selleckchem.com/products/chicoric-acid.html

$$$$
S9134 Spinosin.cdx
csChFnd80/12052509052D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.3281    4.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1158    4.2298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6757    7.6609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5411    4.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9680    4.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4313    6.9575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7546    6.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6738    4.2316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1812    6.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1814    4.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    7.6397    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 11  3  1  0  0  0  0
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 10  4  2  0  0  0  0
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 25  7  2  0  0  0  0
 21  8  1  0  0  0  0
 14  9  1  0  0  0  0
 16 10  1  0  0  0  0
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 12 13  2  0  0  0  0
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 16 12  1  0  0  0  0
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 20 14  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  2  0  0  0  0
 33 18  1  0  0  0  0
 19 31  1  1  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  6  0  0  0
 21 37  1  6  0  0  0
 22 38  1  1  0  0  0
 28 24  1  0  0  0  0
 29 24  2  0  0  0  0
 36 28  2  0  0  0  0
 35 29  1  0  0  0  0
 42 33  1  0  0  0  0
 34 35  2  0  0  0  0
 39 34  1  0  0  0  0
 34 36  1  0  0  0  0
 40 37  1  0  0  0  0
 41 38  1  0  0  0  0
  9 43  1  6  0  0  0
M  END
>  <Mol_ID> (702)
705

>  <Formula> (702)
C28H32O15

>  <MolWeight> (702)
608.54468

>  <Cat> (702)
S9134

>  <Name> (702)
Spinosin

>  <Synonyms> (702)
Flavoayamenin

>  <Target> (702)
Others

>  <Form> (702)
free base

>  <CAS> (702)
72063-39-9

>  <URL> (702)
https://www.selleckchem.com/products/spinosin.html

$$$$
S9136 Neochlorogenic acid.cdx
csChFnd80/12052509052D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2119    5.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4202    3.4991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6279    4.1913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6284    5.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    6.3081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5172    7.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3251    7.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7028    7.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  6  0  0  0
  3  4  1  0  0  0  0
  3 11  1  1  0  0  0
  4 13  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (703)
706

>  <Formula> (703)
C16H18O9

>  <MolWeight> (703)
354.30872

>  <Cat> (703)
S9136

>  <Name> (703)
Neochlorogenic acid

>  <Synonyms> (703)
Neochlorogenate, 5-O-Caffeoylquinic acid

>  <Target> (703)
Antiviral,Bacterial,Immunology & Inflammation related

>  <Form> (703)
free base

>  <CAS> (703)
906-33-2

>  <URL> (703)
https://www.selleckchem.com/products/neochlorogenic-acid.html

$$$$
S9137 Erianin.cdx
csChFnd80/12052509052D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
 12  1  1  0  0  0  0
  5  2  1  0  0  0  0
 13  2  1  0  0  0  0
  6  3  2  0  0  0  0
 14  3  1  0  0  0  0
  4  9  1  0  0  0  0
  7  4  2  0  0  0  0
 15  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
 19  7  1  0  0  0  0
  7 10  1  0  0  0  0
 16  8  1  0  0  0  0
  9 11  2  0  0  0  0
 10 17  2  0  0  0  0
 11 18  1  0  0  0  0
 17 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 18 16  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
>  <Mol_ID> (704)
707

>  <Formula> (704)
C18H22O5

>  <MolWeight> (704)
318.36428

>  <Cat> (704)
S9137

>  <Name> (704)
Erianin

>  <Target> (704)
IDO/TDO

>  <Form> (704)
free base

>  <CAS> (704)
95041-90-0

>  <URL> (704)
https://www.selleckchem.com/products/erianin.html

$$$$
S9139 5-Methyl-7-methoxyisoflavone.cdx
csChFnd80/12052509052D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.8338    4.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8338    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265    4.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0456    4.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0456    2.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265    2.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    4.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2572    4.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2572    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0456    0.7358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265    0.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072    4.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4647    2.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4647    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6851    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6851    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9054    2.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9054    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (705)
708

>  <Formula> (705)
C17H14O3

>  <MolWeight> (705)
266.29126

>  <Cat> (705)
S9139

>  <Name> (705)
5-Methyl-7-methoxyisoflavone

>  <Target> (705)
Others

>  <Form> (705)
free base

>  <CAS> (705)
82517-12-2

>  <URL> (705)
https://www.selleckchem.com/products/5-methyl-7-methoxyisoflavone.html

$$$$
S9140 Pulegone.cdx
csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
>  <Mol_ID> (706)
709

>  <Formula> (706)
C10H16O

>  <MolWeight> (706)
152.23344

>  <Cat> (706)
S9140

>  <Name> (706)
Pulegone

>  <Target> (706)
TRP Channel

>  <Form> (706)
free base

>  <CAS> (706)
89-82-7

>  <URL> (706)
https://www.selleckchem.com/products/pulegone.html

$$$$
S9141 Berbamine.cdx
csChFnd80/12052509052D

 45 51  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    5.8617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654    6.2263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.6222    9.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868   10.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    9.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768   12.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667   11.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5608    5.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9676    3.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289    2.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8347   11.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
  9 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
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 24 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 30 29  1  1  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 35 39  2  0  0  0  0
 31 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41  7  1  0  0  0  0
  8 42  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
>  <Mol_ID> (707)
710

>  <Formula> (707)
C37H40N2O6

>  <MolWeight> (707)
608.7233

>  <Cat> (707)
S9141

>  <Name> (707)
Berbamine

>  <Synonyms> (707)
BA, BBM

>  <Target> (707)
Apoptosis related,Bcr-Abl,CaMK,NF-¦ÊB

>  <Form> (707)
free base

>  <CAS> (707)
478-61-5

>  <URL> (707)
https://www.selleckchem.com/products/berbamine.html

$$$$
S9143 Ammonium Glycyrrhizate.cdx
csChFnd80/12052509052D

 62 67  0  0  0  0  0  0  0  0999 V2000
   10.9422    5.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    8.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1276    7.7380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1247    6.3433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3470    5.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5544    6.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3244    8.4394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5469    7.7343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5522   10.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 45 52  1  1  0  0  0
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 46 51  1  6  0  0  0
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 47 50  1  1  0  0  0
 50 54  2  0  0  0  0
 50 58  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
M  END
>  <Mol_ID> (708)
711

>  <Formula> (708)
C42H65NO16

>  <MolWeight> (708)
839.9626

>  <Cat> (708)
S9143

>  <Name> (708)
Ammonium Glycyrrhizate

>  <Synonyms> (708)
Glycamil, Glycyrram

>  <Target> (708)
Others

>  <Form> (708)
free base

>  <CAS> (708)
53956-04-0

>  <URL> (708)
https://www.selleckchem.com/products/ammonium-glycyrrhizate.html

$$$$
S9146 Anwuligan.cdx
csChFnd80/12052509052D

 24 26  0  0  0  0  0  0  0  0999 V2000
   12.1194    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1169    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4516    2.5281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4476    0.2629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2725    1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    4.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    4.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6945    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    2.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    2.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0584    2.8086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2696    2.1065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9032    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6920    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  8  1  1  0  0  0  0
  2  9  1  0  0  0  0
 20  2  1  0  0  0  0
  2  7  2  0  0  0  0
  5  3  1  0  0  0  0
 16  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7 17  1  0  0  0  0
 21  7  1  0  0  0  0
 10  8  2  0  0  0  0
  9 11  2  0  0  0  0
 13 10  1  0  0  0  0
 18 10  1  0  0  0  0
 11 12  1  0  0  0  0
 19 11  1  0  0  0  0
 12 14  1  0  0  0  0
 15 13  1  0  0  0  0
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 14 22  1  6  0  0  0
 15 23  1  1  0  0  0
 18 16  2  0  0  0  0
 17 19  2  0  0  0  0
 24 20  1  0  0  0  0
M  END
>  <Mol_ID> (709)
712

>  <Formula> (709)
C20H24O4

>  <MolWeight> (709)
328.40216

>  <Cat> (709)
S9146

>  <Name> (709)
Anwuligan

>  <Synonyms> (709)
Macelignan

>  <Target> (709)
Immunology & Inflammation related

>  <Form> (709)
free base

>  <CAS> (709)
107534-93-0

>  <URL> (709)
https://www.selleckchem.com/products/anwuligan.html

$$$$
S9150 Daurisoline.cdx
csChFnd80/12052509052D

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    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 31  2  0  0  0  0
 32 30  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 36 41  2  0  0  0  0
 37 40  1  0  0  0  0
 39 42  2  0  0  0  0
 41 43  1  0  0  0  0
 41 42  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
>  <Mol_ID> (710)
713

>  <Formula> (710)
C37H42N2O6

>  <MolWeight> (710)
610.73918

>  <Cat> (710)
S9150

>  <Name> (710)
Daurisoline

>  <Target> (710)
Autophagy

>  <Form> (710)
free base

>  <CAS> (710)
70553-76-3

>  <URL> (710)
https://www.selleckchem.com/products/daurisoline.html

$$$$
S9153 Betulinicaldehyde.cdx
csChFnd80/12052509052D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.1947    3.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    1.9927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165    1.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966    4.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042    3.4192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6013    2.0213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8265    1.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8041    4.1223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0291    3.4156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0344    6.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8102    5.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 30 31  1  0  0  0  0
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M  END
>  <Mol_ID> (711)
714

>  <Formula> (711)
C30H48O2

>  <MolWeight> (711)
440.70092

>  <Cat> (711)
S9153

>  <Name> (711)
Betulinicaldehyde

>  <Synonyms> (711)
Betulinal, Betunal

>  <Target> (711)
Others

>  <Form> (711)
free base

>  <CAS> (711)
13159-28-9

>  <URL> (711)
https://www.selleckchem.com/products/betulinicaldehyde.html

$$$$
S9155 Aurantio-obtusin.cdx
csChFnd80/12052509052D

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  3  6  1  0  0  0  0
  3 21  1  0  0  0  0
  5  4  1  0  0  0  0
  5  8  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7 16  2  0  0  0  0
  7 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9  8  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (712)
715

>  <Formula> (712)
C17H14O7

>  <MolWeight> (712)
330.28886

>  <Cat> (712)
S9155

>  <Name> (712)
Aurantio-obtusin

>  <Target> (712)
Others

>  <Form> (712)
free base

>  <CAS> (712)
67979-25-3

>  <URL> (712)
https://www.selleckchem.com/products/aurantio-obtusin.html

$$$$
S9159 Momordin Ic.cdx
csChFnd80/12052509052D

 59 65  0  0  0  0  0  0  0  0999 V2000
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   19.5673    8.2998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1830    4.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9217    3.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4923    3.4068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
 28 31  1  1  0  0  0
  2  3  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  5  9  1  0  0  0  0
 13 17  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 32 37  1  0  0  0  0
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 17 18  1  0  0  0  0
 10 38  1  1  0  0  0
  6  7  1  0  0  0  0
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  7  8  1  0  0  0  0
 18 40  1  1  0  0  0
  8 10  1  0  0  0  0
 26 41  1  1  0  0  0
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 36 42  1  1  0  0  0
  3  6  1  0  0  0  0
  5 43  1  6  0  0  0
  5  4  1  0  0  0  0
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 17 22  1  0  0  0  0
 14 45  1  6  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 29 48  1  6  0  0  0
 21 22  1  0  0  0  0
 32 49  1  6  0  0  0
  5  6  1  0  0  0  0
 37 50  1  6  0  0  0
 20 23  1  6  0  0  0
 35 51  1  6  0  0  0
  1 52  1  0  0  0  0
 23 24  1  0  0  0  0
  1 53  1  0  0  0  0
 24 25  1  0  0  0  0
 19 54  1  0  0  0  0
  9 12  2  0  0  0  0
 19 55  1  0  0  0  0
 10 14  1  0  0  0  0
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 13 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 41 59  2  0  0  0  0
M  END
>  <Mol_ID> (713)
716

>  <Formula> (713)
C41H64O13

>  <MolWeight> (713)
764.93906

>  <Cat> (713)
S9159

>  <Name> (713)
momordin-Ic

>  <Target> (713)
SUMO

>  <Form> (713)
free base

>  <CAS> (713)
96990-18-0

>  <URL> (713)
https://www.selleckchem.com/products/momordin-ic.html

$$$$
S9160 Ziyu-glycoside I.cdx
csChFnd80/12052509052D

 57 63  0  0  0  0  0  0  0  0999 V2000
    6.0642    6.2962    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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 50 51  1  0  0  0  0
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 54 57  1  6  0  0  0
M  END
>  <Mol_ID> (714)
717

>  <Formula> (714)
C41H66O13

>  <MolWeight> (714)
766.95494

>  <Cat> (714)
S9160

>  <Name> (714)
Ziyu-glycoside I

>  <Target> (714)
Others

>  <Form> (714)
free base

>  <CAS> (714)
35286-58-9

>  <URL> (714)
https://www.selleckchem.com/products/ziyu-glycoside-i.html

$$$$
S9164 Curdione.cdx
csChFnd80/12052509052D

 17 17  0  0  0  0  0  0  0  0999 V2000
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    6.0829    3.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4007    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3414    2.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0751    5.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
  1  2  1  0  0  0  0
  5 12  2  0  0  0  0
  1  4  1  0  0  0  0
  4 13  1  6  0  0  0
  2  3  1  0  0  0  0
  9 14  1  1  0  0  0
  3  6  2  0  0  0  0
  6 15  1  0  0  0  0
  5  4  1  0  0  0  0
 14 16  1  0  0  0  0
  5 10  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (715)
718

>  <Formula> (715)
C15H24O2

>  <MolWeight> (715)
236.34986

>  <Cat> (715)
S9164

>  <Name> (715)
Curdione

>  <Target> (715)
Others

>  <Form> (715)
free base

>  <CAS> (715)
13657-68-6

>  <URL> (715)
https://www.selleckchem.com/products/curdione.html

$$$$
S9168 Periplogenin.cdx
csChFnd80/12052509052D

 30 34  0  0  0  0  0  0  0  0999 V2000
    6.0930    2.8966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3440    3.5959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8897    3.5959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0930    1.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3440    5.0370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6568    3.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3440    2.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    2.8966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8897    5.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8897    0.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6758    5.4699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0930    5.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3440    6.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939    4.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    1.4983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6577    4.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0897    6.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161    0.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6862    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033    2.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2771    7.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3640    7.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033    1.4983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1026    9.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4041    8.5808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7418   10.3429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0930    4.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8897    2.3924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 29  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  6  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  1  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 18  1  1  0  0  0
 11 14  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  1  0  0  0
 25 28  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (716)
719

>  <Formula> (716)
C23H34O5

>  <MolWeight> (716)
390.51306

>  <Cat> (716)
S9168

>  <Name> (716)
Periplogenin

>  <Synonyms> (716)
Desoxostrophanthidin, 5-beta-Hydroxydigitoxigenin

>  <Target> (716)
Others

>  <Form> (716)
free base

>  <CAS> (716)
514-39-6

>  <URL> (716)
https://www.selleckchem.com/products/periplogenin.html

$$$$
S9170 Engeletin.cdx
csChFnd80/12052509052D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  2  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
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   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
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  3  2  0  0  0  0
  2 31  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  4 30  1  0  0  0  0
  5 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  6  0  0  0
  8  9  1  0  0  0  0
  9 19  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  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
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  6  0  0  0
 22 23  1  0  0  0  0
 22 27  1  6  0  0  0
 23 24  1  0  0  0  0
 23 28  1  1  0  0  0
 24 25  1  0  0  0  0
 24 29  1  6  0  0  0
M  END
>  <Mol_ID> (717)
720

>  <Formula> (717)
C21H22O10

>  <MolWeight> (717)
434.39338

>  <Cat> (717)
S9170

>  <Name> (717)
Engeletin

>  <Synonyms> (717)
Dihydrokaempferol 3-rhamnoside

>  <Target> (717)
NF-¦ÊB

>  <Form> (717)
free base

>  <CAS> (717)
572-31-6

>  <URL> (717)
https://www.selleckchem.com/products/engeletin.html

$$$$
S9171 Harpagoside.cdx
csChFnd80/12052509052D

 36 39  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3937    5.8674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3937    8.1326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    9.0923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8242    4.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    9.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0781    5.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6873    7.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2249    6.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4938    5.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6406    6.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6158    4.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9094    5.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8846    3.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0314    4.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    4.9077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 36  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  6  0  0  0
  3 10  1  1  0  0  0
  4 11  1  6  0  0  0
  4 12  1  0  0  0  0
  5 13  1  6  0  0  0
  5  8  1  0  0  0  0
  6 14  2  0  0  0  0
  9 15  1  0  0  0  0
 16 11  1  1  0  0  0
 12 14  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  6  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  1  0  0  0
 23 28  1  1  0  0  0
 23 26  1  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  6  0  0  0
 27 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (718)
721

>  <Formula> (718)
C24H30O11

>  <MolWeight> (718)
494.4884

>  <Cat> (718)
S9171

>  <Name> (718)
Harpagoside

>  <Target> (718)
Immunology & Inflammation related

>  <Form> (718)
free base

>  <CAS> (718)
19210-12-9

>  <URL> (718)
https://www.selleckchem.com/products/harpagoside.html

$$$$
S9174 Xanthotoxol.cdx
csChFnd80/12052509052D

 15 17  0  0  0  0  0  0  0  0999 V2000
    3.6407    2.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    3.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    1.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8347    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    4.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521    2.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    3.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014    3.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3887    1.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3864    3.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    2.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
  9 13  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (719)
722

>  <Formula> (719)
C11H6O4

>  <MolWeight> (719)
202.16294

>  <Cat> (719)
S9174

>  <Name> (719)
Xanthotoxol

>  <Synonyms> (719)
8-Hydroxypsoralen, 8-Hydroxypsoralene, 8-Hydroxyfuranocoumarin, Psoralen

>  <Target> (719)
5-HT Receptor,Immunology & Inflammation related

>  <Form> (719)
free base

>  <CAS> (719)
2009-24-7

>  <URL> (719)
https://www.selleckchem.com/products/xanthotoxol.html

$$$$
S9176 Pimpinellin.cdx
csChFnd80/12052509052D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408    6.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    5.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5331    6.4157    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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (720)
723

>  <Formula> (720)
C13H10O5

>  <MolWeight> (720)
246.2155

>  <Cat> (720)
S9176

>  <Name> (720)
Pimpinellin

>  <Target> (720)
GABA Receptor

>  <Form> (720)
free base

>  <CAS> (720)
131-12-4

>  <URL> (720)
https://www.selleckchem.com/products/pimpinellin.html

$$$$
S9178 Sinapine thiocyanate.cdx
csChFnd80/12052509052D

 25 24  0  0  0  0  0  0  0  0999 V2000
   10.8975    4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1100    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3224    4.9032    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.5348    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4225    5.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2223    5.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6851    4.2032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4727    4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2602    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478    4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4727    6.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8354    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6396    4.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7033    4.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2153    4.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 17 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  3  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
>  <Mol_ID> (721)
724

>  <Formula> (721)
C17H24N2O5S

>  <MolWeight> (721)
368.44786

>  <Cat> (721)
S9178

>  <Name> (721)
Sinapine thiocyanate

>  <Target> (721)
Others

>  <Form> (721)
free base

>  <CAS> (721)
7431-77-8

>  <URL> (721)
https://www.selleckchem.com/products/sinapine-thiocyanate.html

$$$$
S9180 Tussilagone.cdx
csChFnd80/12052509052D

 31 32  0  0  0  0  0  0  0  0999 V2000
    8.5145    4.6623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5145    6.0671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8922    4.2302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2989    3.9439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2989    6.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8922    6.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6647    5.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1618    3.5171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0941    4.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2989    2.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0941    6.0508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2989    8.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0533    5.3647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1942    2.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4151    4.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5036    1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8569    6.7478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4260    1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    6.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6144    2.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4260    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363    6.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    4.6461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363    8.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    8.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    8.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9629    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2167    7.2773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8922    2.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 29  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 30  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 31  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  1  0  0  0
  9 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  1  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
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 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 23 25  2  0  0  0  0
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 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (722)
725

>  <Formula> (722)
C23H34O5

>  <MolWeight> (722)
390.51306

>  <Cat> (722)
S9180

>  <Name> (722)
Tussilagone

>  <Target> (722)
Immunology & Inflammation related

>  <Form> (722)
free base

>  <CAS> (722)
104012-37-5

>  <URL> (722)
https://www.selleckchem.com/products/tussilagone.html

$$$$
S9181 Periplocin.cdx
csChFnd80/12052509052D

 51 57  0  0  0  0  0  0  0  0999 V2000
   13.3244    2.8087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5227    3.5277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1110    3.5277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3244    1.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5227    4.9582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8186    3.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5976    2.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9052    2.8087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1110    4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1110    0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8186    5.3626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   16.1857    6.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9052    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4935    2.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3022    7.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4890    7.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4935    1.4230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0118    8.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4762   10.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 33 34  1  0  0  0  0
 34 37  1  6  0  0  0
 35 38  1  0  0  0  0
 39 37  1  1  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  6  0  0  0
 42 45  1  0  0  0  0
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 45 48  1  6  0  0  0
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M  END
>  <Mol_ID> (723)
726

>  <Formula> (723)
C36H56O13

>  <MolWeight> (723)
696.82204

>  <Cat> (723)
S9181

>  <Name> (723)
Periplocin

>  <Synonyms> (723)
Periplocoside

>  <Target> (723)
ATPase

>  <Form> (723)
free base

>  <CAS> (723)
13137-64-9

>  <URL> (723)
https://www.selleckchem.com/products/periplocin.html

$$$$
S9183 Ruscogenin.cdx
csChFnd80/12052509052D

 36 41  0  0  0  0  0  0  0  0999 V2000
    8.6150    4.8973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3876    4.2241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.6150    6.2318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3876    2.8241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1485    4.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3876    5.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0576    4.8617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8183    2.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0576    6.2318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6199    7.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1841    2.1507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9448    4.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7774    7.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4757    5.8384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448    2.8241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1841    0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7689    8.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5733    6.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6699    2.1031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9448    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2156    8.2608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6699    0.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6699    3.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2357    9.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4604    4.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571    0.7209    0.0000 C   0  0  2  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
    8.6150    3.7057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8183    5.3858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3876    1.5490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1841    3.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448    1.5490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 32  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 33  1  6  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 34  1  6  0  0  0
  6 13  1  0  0  0  0
  8 10  1  0  0  0  0
 10 14  1  1  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 35  1  1  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  6  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  1  0  0  0
 21 23  2  0  0  0  0
 22 26  1  1  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 27 30  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
M  END
>  <Mol_ID> (724)
727

>  <Formula> (724)
C27H42O4

>  <MolWeight> (724)
430.61998

>  <Cat> (724)
S9183

>  <Name> (724)
Ruscogenin

>  <Target> (724)
Immunology & Inflammation related

>  <Form> (724)
free base

>  <CAS> (724)
472-11-7

>  <URL> (724)
https://www.selleckchem.com/products/ruscogenin.html

$$$$
S9185 Nitidine Chloride.cdx
csChFnd80/12052509052D

 27 30  0  0  0  0  0  0  0  0999 V2000
    7.0570    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2956    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0570    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340    4.2102    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.2956    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4927    2.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0570    4.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6214    4.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4927    4.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7209    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7209    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9440    2.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8534    2.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9440    4.8452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9440    0.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273    0.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1149    4.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0787    6.1886    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 12  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (725)
728

>  <Formula> (725)
C21H18ClNO4

>  <MolWeight> (725)
383.82492

>  <Cat> (725)
S9185

>  <Name> (725)
Nitidine Chloride

>  <Target> (725)
Anti-infection

>  <Form> (725)
free base

>  <CAS> (725)
13063-04-2

>  <URL> (725)
https://www.selleckchem.com/products/nitidine-chloride.html

$$$$
S9186 Liensinine perchlorate.cdx
csChFnd80/12052509052D

 50 54  0  0  0  0  0  0  0  0999 V2000
   14.6147    7.4842    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.2147    7.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6147    8.8842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6147    6.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    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
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  2  1  2  0  0  0  0
  9  6  1  0  0  0  0
 13  6  1  0  0  0  0
 14  6  2  0  0  0  0
  7  8  1  0  0  0  0
 15  7  2  0  0  0  0
 16  7  1  0  0  0  0
  8 24  1  6  0  0  0
 11  8  1  0  0  0  0
 10  9  1  0  0  0  0
  9 25  1  6  0  0  0
 46 10  1  0  0  0  0
 29 10  1  0  0  0  0
 28 11  1  0  0  0  0
 45 11  1  0  0  0  0
 12 13  2  0  0  0  0
 18 12  1  0  0  0  0
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 21 14  1  0  0  0  0
 32 14  1  0  0  0  0
 22 15  1  0  0  0  0
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 19 16  2  0  0  0  0
 17 18  1  0  0  0  0
 26 17  1  0  0  0  0
 27 17  2  0  0  0  0
 23 19  1  0  0  0  0
 37 19  1  0  0  0  0
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 38 20  1  0  0  0  0
 22 23  2  0  0  0  0
 39 23  1  0  0  0  0
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 34 25  1  0  0  0  0
 33 26  2  0  0  0  0
 40 26  1  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
 29 32  1  0  0  0  0
 35 30  2  0  0  0  0
 35 33  1  0  0  0  0
 41 34  2  0  0  0  0
 42 34  1  0  0  0  0
 36 43  2  0  0  0  0
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 44 36  1  0  0  0  0
 50 37  1  0  0  0  0
 49 38  1  0  0  0  0
 48 39  1  0  0  0  0
 43 41  1  0  0  0  0
 44 42  2  0  0  0  0
M  END
>  <Mol_ID> (726)
729

>  <Formula> (726)
C37H43ClN2O10

>  <MolWeight> (726)
711.19772

>  <Cat> (726)
S9186

>  <Name> (726)
Liensinine perchlorate

>  <Target> (726)
Others

>  <Form> (726)
free base

>  <CAS> (726)
2385-63-9

>  <URL> (726)
https://www.selleckchem.com/products/liensinine-perchlorate.html

$$$$
S9189 Oroxin A.cdx
csChFnd80/12052509052D

 31 34  0  0  0  0  0  0  0  0999 V2000
    8.4869    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9118    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2123    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4248    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  2  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
    4.8498    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 21 29  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <Mol_ID> (727)
730

>  <Formula> (727)
C21H20O10

>  <MolWeight> (727)
432.3775

>  <Cat> (727)
S9189

>  <Name> (727)
Oroxin A

>  <Synonyms> (727)
Baicalein 7-O-glucoside

>  <Target> (727)
PPAR

>  <Form> (727)
free base

>  <CAS> (727)
57396-78-8

>  <URL> (727)
https://www.selleckchem.com/products/oroxin-a.html

$$$$
S9190 Oroxin B.cdx
csChFnd80/12052509052D

 42 46  0  0  0  0  0  0  0  0999 V2000
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.4000    0.0000 C   0  0  2  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
    2.4249    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
 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
  7 17  2  0  0  0  0
  3 18  1  0  0  0  0
  1 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  6  0  0  0
 24 27  1  6  0  0  0
 23 28  1  1  0  0  0
 25 29  1  1  0  0  0
  2 30  1  0  0  0  0
 26 31  1  0  0  0  0
 32 31  1  6  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  6  0  0  0
 34 39  1  6  0  0  0
 37 40  1  1  0  0  0
 35 41  1  1  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Mol_ID> (728)
731

>  <Formula> (728)
C27H30O15

>  <MolWeight> (728)
594.5181

>  <Cat> (728)
S9190

>  <Name> (728)
Oroxin B

>  <Synonyms> (728)
Hypocretin-2

>  <Target> (728)
Akt,Apoptosis related,COX,PI3K,PTEN

>  <Form> (728)
free base

>  <CAS> (728)
114482-86-9

>  <URL> (728)
https://www.selleckchem.com/products/oroxin-b.html

$$$$
S9192 Vitexin.cdx
csChFnd80/12052509052D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.7594    6.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528    5.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7594    7.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9420    5.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528    4.2008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3500    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9566    8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572    8.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1454    6.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3562    3.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7864    3.4885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3500    7.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170    5.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    7.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9566    9.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572    9.7734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3425    5.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3562    2.0738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7864    2.0890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0251    4.2037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5650    6.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3425    4.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869    1.3632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1788    1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0235    1.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5660    3.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7880    4.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9972    3.5129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  1  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 12  2  0  0  0  0
  9 17  1  0  0  0  0
  9 14  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  6  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  1  0  0  0
 19 25  1  1  0  0  0
 19 23  1  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  6  0  0  0
 24 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 30  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (729)
732

>  <Formula> (729)
C21H20O10

>  <MolWeight> (729)
432.3775

>  <Cat> (729)
S9192

>  <Name> (729)
Vitexin

>  <Synonyms> (729)
Apigenin-8-C-glucoside

>  <Target> (729)
Others

>  <Form> (729)
free base

>  <CAS> (729)
3681-93-4

>  <URL> (729)
https://www.selleckchem.com/products/vitexin.html

$$$$
S9195 Maltotetraose.cdx
csChFnd80/12052509052D

 48 50  0  0  0  0  0  0  0  0999 V2000
    3.6273    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0382    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (730)
733

>  <Formula> (730)
C24H42O21

>  <MolWeight> (730)
666.57768

>  <Cat> (730)
S9195

>  <Name> (730)
Maltotetraose

>  <Target> (730)
Others

>  <Form> (730)
free base

>  <CAS> (730)
34612-38-9

>  <URL> (730)
https://www.selleckchem.com/products/maltotetraose.html

$$$$
S9196 Calceolarioside B.cdx
csChFnd80/12052509052D

 34 36  0  0  0  0  0  0  0  0999 V2000
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.5492    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3990    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  2 25  1  0  0  0  0
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  5 24  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
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 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 34  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
>  <Mol_ID> (731)
734

>  <Formula> (731)
C23H26O11

>  <MolWeight> (731)
478.44594

>  <Cat> (731)
S9196

>  <Name> (731)
Calceolarioside B

>  <Synonyms> (731)
Nuomioside A

>  <Target> (731)
Aldose Reductase

>  <Form> (731)
free base

>  <CAS> (731)
105471-98-5

>  <URL> (731)
https://www.selleckchem.com/products/calceolarioside-b.html

$$$$
S9205 Hydroxygenkwanin.cdx
csChFnd80/12052509052D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2707    2.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    4.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0641    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0524    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    4.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    0.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6994    3.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9138    4.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9177    5.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7072    6.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    5.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1321    6.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    3.4832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (732)
735

>  <Formula> (732)
C16H12O6

>  <MolWeight> (732)
300.26288

>  <Cat> (732)
S9205

>  <Name> (732)
Hydroxygenkwanin

>  <Synonyms> (732)
7-O-Methylluteolin

>  <Target> (732)
Antioxidant

>  <Form> (732)
free base

>  <CAS> (732)
20243-59-8

>  <URL> (732)
https://www.selleckchem.com/products/hydroxygenkwanin.html

$$$$
S9211 Eriocitrin.cdx
csChFnd80/12052509052D

 42 46  0  0  0  0  0  0  0  0999 V2000
    6.0606    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713    4.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4823    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4823    3.4968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6386    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6933    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    4.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9040    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6933    5.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    5.5995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1208    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9040    6.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    6.2907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1208    5.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3317    3.4968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    7.6905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2169    7.6905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.5995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3317    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    8.3935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8496    8.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    9.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    7.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713    8.3935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2713    9.7934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4823    7.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0606   10.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6933    8.3935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6933    9.7934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4823   11.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9040    7.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9040   10.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  6  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 17 14  1  1  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  6  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  6  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  6  0  0  0
 38 41  1  6  0  0  0
 38 39  1  0  0  0  0
 39 42  1  1  0  0  0
M  END
>  <Mol_ID> (733)
736

>  <Formula> (733)
C27H32O15

>  <MolWeight> (733)
596.53398

>  <Cat> (733)
S9211

>  <Name> (733)
Eriocitrin

>  <Synonyms> (733)
eriodictyol 7-rutinoside, Eriodictyol glycoside, Eriodictioside

>  <Target> (733)
Others

>  <Form> (733)
free base

>  <CAS> (733)
13463-28-0

>  <URL> (733)
https://www.selleckchem.com/products/eriocitrin.html

$$$$
S9217 Complanatuside.cdx
csChFnd80/12052509052D

 44 48  0  0  0  0  0  0  0  0999 V2000
    6.0619    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6992    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9117    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9117    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9117    9.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242   10.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    9.7998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.5492   11.8996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9737   10.4994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7613    8.3995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9736    7.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5488    7.6996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5486    6.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7609    5.5997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6371    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    8.4000    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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M  END
>  <Mol_ID> (734)
737

>  <Formula> (734)
C28H32O16

>  <MolWeight> (734)
624.54408

>  <Cat> (734)
S9217

>  <Name> (734)
Complanatuside

>  <Target> (734)
Others

>  <Form> (734)
free base

>  <CAS> (734)
116183-66-5

>  <URL> (734)
https://www.selleckchem.com/products/complanatuside.html

$$$$
S9218 Phytolaccagenin.cdx
csChFnd80/12052509052D

 41 45  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (735)
738

>  <Formula> (735)
C31H48O7

>  <MolWeight> (735)
532.70862

>  <Cat> (735)
S9218

>  <Name> (735)
Phytolaccagenin

>  <Target> (735)
Others

>  <Form> (735)
free base

>  <CAS> (735)
1802-12-6

>  <URL> (735)
https://www.selleckchem.com/products/phytolaccagenin.html

$$$$
S9221 Ferulaldehyde.cdx
csChFnd80/12052509052D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6349    4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (736)
739

>  <Formula> (736)
C10H10O3

>  <MolWeight> (736)
178.1846

>  <Cat> (736)
S9221

>  <Name> (736)
Ferulaldehyde

>  <Synonyms> (736)
Coniferaldehyde, Ferulyl aldehyde

>  <Target> (736)
Heme Oxygenase

>  <Form> (736)
free base

>  <CAS> (736)
458-36-6

>  <URL> (736)
https://www.selleckchem.com/products/ferulaldehyde.html

$$$$
S9222 Dipotassium glycyrrhizinate.cdx
csChFnd80/12052509052D

 65 69  0  0  0  0  0  0  0  0999 V2000
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 50 63  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (737)
740

>  <Formula> (737)
C42H60K2O16

>  <MolWeight> (737)
899.1128

>  <Cat> (737)
S9222

>  <Name> (737)
Dipotassium glycyrrhizinate

>  <Synonyms> (737)
Neubormitin

>  <Target> (737)
Immunology & Inflammation related

>  <Form> (737)
free base

>  <CAS> (737)
68797-35-3

>  <URL> (737)
https://www.selleckchem.com/products/dipotassium-glycyrrhizinate.html

$$$$
S9224 Dehydroandrographolide Succinate.cdx
csChFnd80/12052509052D

 39 41  0  0  0  0  0  0  0  0999 V2000
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 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (738)
741

>  <Formula> (738)
C28H36O10

>  <MolWeight> (738)
532.57944

>  <Cat> (738)
S9224

>  <Name> (738)
Dehydroandrographolide Succinate

>  <Target> (738)
Antiviral,Bacterial

>  <Form> (738)
free base

>  <CAS> (738)
786593-06-4

>  <URL> (738)
https://www.selleckchem.com/products/dehydroandrographolide-succinate.html

$$$$
S9227 Sinensetin.cdx
csChFnd80/12052509052D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    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
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 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
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
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  4 10  2  0  0  0  0
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  8 11  2  0  0  0  0
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 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
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M  END
>  <Mol_ID> (739)
742

>  <Formula> (739)
C20H20O7

>  <MolWeight> (739)
372.3686

>  <Cat> (739)
S9227

>  <Name> (739)
Sinensetin

>  <Synonyms> (739)
Pedalitin Permethyl ether

>  <Target> (739)
Others

>  <Form> (739)
free base

>  <CAS> (739)
2306-27-6

>  <URL> (739)
https://www.selleckchem.com/products/sinensetin.html

$$$$
S9230 Vaccarin.cdx
csChFnd80/12052509052D

 51 56  0  0  0  0  0  0  0  0999 V2000
    6.0612    9.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612    8.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21  2  1  1  0  0  0
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M  END
>  <Mol_ID> (740)
743

>  <Formula> (740)
C32H38O19

>  <MolWeight> (740)
726.63272

>  <Cat> (740)
S9230

>  <Name> (740)
Vaccarin

>  <Target> (740)
Others

>  <Form> (740)
free base

>  <CAS> (740)
53452-16-7

>  <URL> (740)
https://www.selleckchem.com/products/vaccarin.html

$$$$
S9234 Schaftoside.cdx
csChFnd80/12052509052D

 40 44  0  0  0  0  0  0  0  0999 V2000
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 14 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 21 29  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 32 40  1  0  0  0  0
 21  8  1  6  0  0  0
 32 11  1  1  0  0  0
M  END
>  <Mol_ID> (741)
744

>  <Formula> (741)
C26H28O14

>  <MolWeight> (741)
564.49212

>  <Cat> (741)
S9234

>  <Name> (741)
Schaftoside

>  <Target> (741)
Lipase,MyD88,TLR

>  <Form> (741)
free base

>  <CAS> (741)
51938-32-0

>  <URL> (741)
https://www.selleckchem.com/products/schaftoside.html

$$$$
S9239 Isocorynoxeine.cdx
csChFnd80/12052509052D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6410    4.1806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    6.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    4.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038    6.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2452    7.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8247    7.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8294    6.2968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2499    6.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0398    5.5933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4799    4.2143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4713    5.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2698    3.5025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0474    4.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    2.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    4.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115    6.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    4.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6773    3.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6202    1.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5196    3.6934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8802    4.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4814    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6844    2.1035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8873    1.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261    6.9929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4 20  2  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
 13 17  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 18  1  6  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
  2  3  2  0  0  0  0
 19 20  1  0  0  0  0
 20  1  1  0  0  0  0
  1 18  1  0  0  0  0
  8 19  1  1  0  0  0
 19  5  2  0  0  0  0
 11 21  1  6  0  0  0
  5  2  1  0  0  0  0
 15 22  1  0  0  0  0
  9  6  1  0  0  0  0
 18 23  2  0  0  0  0
  9 12  1  0  0  0  0
 16 24  2  0  0  0  0
 10 14  1  0  0  0  0
 21 25  2  0  0  0  0
 13 11  1  0  0  0  0
 17 26  2  0  0  0  0
 11 12  1  0  0  0  0
 26 27  1  0  0  0  0
 13 14  1  0  0  0  0
 27 28  1  0  0  0  0
 10 29  1  6  0  0  0
M  END
>  <Mol_ID> (742)
745

>  <Formula> (742)
C22H26N2O4

>  <MolWeight> (742)
382.45284

>  <Cat> (742)
S9239

>  <Name> (742)
Isocorynoxeine

>  <Synonyms> (742)
7-Isocorynoxeine

>  <Target> (742)
5-HT Receptor

>  <Form> (742)
free base

>  <CAS> (742)
51014-29-0

>  <URL> (742)
https://www.selleckchem.com/products/isocorynoxeine.html

$$$$
S9240 Isofraxidin.cdx
csChFnd80/12052509052D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 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
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (743)
746

>  <Formula> (743)
C11H10O5

>  <MolWeight> (743)
222.1941

>  <Cat> (743)
S9240

>  <Name> (743)
Isofraxidin

>  <Synonyms> (743)
6,8-Dimethoxyumbelliferone

>  <Target> (743)
Immunology & Inflammation related

>  <Form> (743)
free base

>  <CAS> (743)
486-21-5

>  <URL> (743)
https://www.selleckchem.com/products/isofraxidin.html

$$$$
S9242 Narirutin.cdx
csChFnd80/12052509052D

 41 45  0  0  0  0  0  0  0  0999 V2000
    9.6990    8.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    9.7997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6369   10.4997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    3.4997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9113    7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6990    9.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    9.7997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2128    2.0997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4246    4.1998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8494    8.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9113   10.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    8.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    7.6998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4865    7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1237    8.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1238    9.7997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6376    2.1003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2742    9.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4865   10.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617   10.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    8.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3361   10.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9113    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369   11.8997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    1.3994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121   10.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5485    9.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3361   11.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    7.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4865    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7610   11.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5486   12.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7610   10.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9734   12.5995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    1.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 22  1  6  0  0  0
  3  2  1  0  0  0  0
  4  9  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9 24  1  6  0  0  0
 10  2  1  0  0  0  0
 11  6  1  0  0  0  0
 12 14  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15  1  2  0  0  0  0
 16 19  1  0  0  0  0
 17  5  1  0  0  0  0
 18 11  1  0  0  0  0
 19 13  1  0  0  0  0
 20 23  2  0  0  0  0
 21  6  2  0  0  0  0
 22 20  1  0  0  0  0
 23 15  1  0  0  0  0
 24 26  1  0  0  0  0
 18 25  1  6  0  0  0
 14 26  1  6  0  0  0
 27  5  2  0  0  0  0
  3 28  1  1  0  0  0
  4 29  1  1  0  0  0
  8 30  1  1  0  0  0
  7 31  1  6  0  0  0
 32 25  1  0  0  0  0
 33 25  2  0  0  0  0
 12 34  1  1  0  0  0
 35 15  1  0  0  0  0
 16 36  1  6  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 39 32  2  0  0  0  0
 40 37  1  0  0  0  0
 19 41  1  1  0  0  0
 20 21  1  0  0  0  0
 18 17  1  0  0  0  0
 37 39  1  0  0  0  0
 12  7  1  0  0  0  0
 16  8  1  0  0  0  0
M  END
>  <Mol_ID> (744)
747

>  <Formula> (744)
C27H32O14

>  <MolWeight> (744)
580.53458

>  <Cat> (744)
S9242

>  <Name> (744)
Narirutin

>  <Synonyms> (744)
Naringenin-7-O-rutinoside, Isonaringin

>  <Target> (744)
Immunology & Inflammation related

>  <Form> (744)
free base

>  <CAS> (744)
14259-46-2

>  <URL> (744)
https://www.selleckchem.com/products/narirutin.html

$$$$
S9248 Homoorientin.cdx
csChFnd80/12052509052D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.8530    4.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    3.5068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0426    3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    2.1047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2436    4.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0426    2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0419    6.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    6.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    3.5039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4241    1.4035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8546    1.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2436    5.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4503    3.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    2.1043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0058    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4442    6.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6532    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4503    2.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    5.6024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6475    5.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8621    6.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0424    5.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8621    7.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2577    6.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0755    8.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2577    7.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4718    5.6319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4928    8.4603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  6  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  9 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  1  0  0  0
 12 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  6  0  0  0
 17 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (745)
748

>  <Formula> (745)
C21H20O11

>  <MolWeight> (745)
448.3769

>  <Cat> (745)
S9248

>  <Name> (745)
Homoorientin

>  <Synonyms> (745)
Isoorientin, Luteolin-6-C-glucoside

>  <Target> (745)
Immunology & Inflammation related

>  <Form> (745)
free Base

>  <CAS> (745)
4261-42-1

>  <URL> (745)
https://www.selleckchem.com/products/homoorientin.html

$$$$
S9250 Isosilybin.cdx
csChFnd80/12052509052D

 35 39  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 O   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
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  1  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 26 28  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (746)
749

>  <Formula> (746)
C25H22O10

>  <MolWeight> (746)
482.43618

>  <Cat> (746)
S9250

>  <Name> (746)
Isosilybin

>  <Synonyms> (746)
Silymarin, Isosilybinin, Q-100795

>  <Target> (746)
P450 (e.g. CYP17)

>  <Form> (746)
free base

>  <CAS> (746)
72581-71-6

>  <URL> (746)
https://www.selleckchem.com/products/isosilybin.html

$$$$
S9251 Oxypeucedanin.cdx
csChFnd80/12052509052D

 21 24  0  0  0  0  0  0  0  0999 V2000
    4.5664    6.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5664    8.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7832    6.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442    6.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3536    8.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7790    8.8824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9919    6.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448    6.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448    8.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9933    8.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8227    6.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8227    8.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2057    8.8663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442    4.6865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1317    3.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1317    2.5865    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4308    1.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8379    1.3686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1168    1.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 19  1  0  0  0  0
  4 15  1  0  0  0  0
M  END
>  <Mol_ID> (747)
750

>  <Formula> (747)
C16H14O5

>  <MolWeight> (747)
286.27936

>  <Cat> (747)
S9251

>  <Name> (747)
Oxypeucedanin

>  <Target> (747)
Potassium Channel

>  <Form> (747)
free base

>  <CAS> (747)
737-52-0

>  <URL> (747)
https://www.selleckchem.com/products/oxypeucedanin.html

$$$$
S9253 Coixol.cdx
csChFnd80/12052509052D

 12 13  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    1.4000    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  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (748)
751

>  <Formula> (748)
C8H7NO3

>  <MolWeight> (748)
165.14608

>  <Cat> (748)
S9253

>  <Name> (748)
Coixol

>  <Synonyms> (748)
6-methoxybenzoxazolone, MBOA

>  <Target> (748)
Others

>  <Form> (748)
free base

>  <CAS> (748)
532-91-2

>  <URL> (748)
https://www.selleckchem.com/products/coixol.html

$$$$
S9254 Skimmin.cdx
csChFnd80/12052509052D

 23 25  0  0  0  0  0  0  0  0999 V2000
    8.5090    2.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5090    4.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2946    2.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7215    2.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2992    4.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7146    4.9128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807    2.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9189    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733    4.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9243    4.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    4.9065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1305    4.9108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    4.2027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6436    2.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    4.8982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4354    2.1076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2154    4.1919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4388    6.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253    2.8062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4354    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    2.1042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 11  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  1  0  0  0
 16 19  1  0  0  0  0
 16 20  1  6  0  0  0
 17 21  1  6  0  0  0
 17 19  1  0  0  0  0
 19 22  1  1  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (749)
752

>  <Formula> (749)
C15H16O8

>  <MolWeight> (749)
324.28274

>  <Cat> (749)
S9254

>  <Name> (749)
Skimmin

>  <Target> (749)
Immunology & Inflammation related

>  <Form> (749)
free base

>  <CAS> (749)
93-39-0

>  <URL> (749)
https://www.selleckchem.com/products/skimmin.html

$$$$
S9255 Isoscopoletin.cdx
csChFnd80/12052509052D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (750)
753

>  <Formula> (750)
C10H8O4

>  <MolWeight> (750)
192.16812

>  <Cat> (750)
S9255

>  <Name> (750)
Isoscopoletin

>  <Synonyms> (750)
7-Methoxyesculetin

>  <Target> (750)
Others

>  <Form> (750)
free base

>  <CAS> (750)
776-86-3

>  <URL> (750)
https://www.selleckchem.com/products/isoscopoletin.html

$$$$
S9256 Isobavachin.cdx
csChFnd80/12052509052D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.0621    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    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
    4.8498    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4248    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  7 12  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 20 23  1  0  0  0  0
  1 17  1  6  0  0  0
  8 24  1  0  0  0  0
M  END
>  <Mol_ID> (751)
754

>  <Formula> (751)
C20H20O4

>  <MolWeight> (751)
324.3704

>  <Cat> (751)
S9256

>  <Name> (751)
Isobavachin

>  <Target> (751)
Others

>  <Form> (751)
free base

>  <CAS> (751)
31524-62-6

>  <URL> (751)
https://www.selleckchem.com/products/isobavachin.html

$$$$
S9259 Lithospermic acid.cdx
csChFnd80/12052509052D

 39 42  0  0  0  0  0  0  0  0999 V2000
   10.9111    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2970    3.9069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9111    2.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928    4.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0922    2.7868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7468    5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2947    1.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7068    1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4866    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928    5.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4922    2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1198    5.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8235    6.2851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2082    4.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2048    1.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6407    4.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6371    1.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3368    5.2326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7329    2.7997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0446    6.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    7.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    5.5985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8325    5.5988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    6.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
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  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
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 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
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 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 24  1  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  1  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
>  <Mol_ID> (752)
755

>  <Formula> (752)
C27H22O12

>  <MolWeight> (752)
538.45638

>  <Cat> (752)
S9259

>  <Name> (752)
Lithospermic acid

>  <Target> (752)
Others

>  <Form> (752)
free base

>  <CAS> (752)
28831-65-4

>  <URL> (752)
https://www.selleckchem.com/products/lithospermic-acid.html

$$$$
S9260 Nodakenin.cdx
csChFnd80/12052509052D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6333    3.5096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6333    2.1028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4118    1.4224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4118    4.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059    2.1028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4260    3.5715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6320    4.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059    3.5096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0903    4.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2808    3.5561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2201    4.2671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6320    5.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8534    3.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2808    6.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2201    5.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8534    6.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6926    3.5561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 13  1  1  0  0  0
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 14  7  2  0  0  0  0
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 10  9  1  0  0  0  0
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 17 10  1  0  0  0  0
 11 15  1  1  0  0  0
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 27 15  1  0  0  0  0
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 22 17  2  0  0  0  0
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 21 18  2  0  0  0  0
 29 26  1  0  0  0  0
M  END
>  <Mol_ID> (753)
756

>  <Formula> (753)
C20H24O9

>  <MolWeight> (753)
408.39916

>  <Cat> (753)
S9260

>  <Name> (753)
Nodakenin

>  <Synonyms> (753)
(+)-Marmesinin

>  <Target> (753)
AChR

>  <Form> (753)
free base

>  <CAS> (753)
495-31-8

>  <URL> (753)
https://www.selleckchem.com/products/nodakenin.html

$$$$
S9263 3-n-Butylphathlide.cdx
csChFnd80/12052509052D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4456    3.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456    1.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7984    3.5599    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2381    3.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7984    1.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5980    2.4735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  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  2  0  0  0  0
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  6 11  2  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (754)
757

>  <Formula> (754)
C12H14O2

>  <MolWeight> (754)
190.23836

>  <Cat> (754)
S9263

>  <Name> (754)
3-n-Butylphathlide

>  <Target> (754)
Others

>  <Form> (754)
free base

>  <CAS> (754)
6066-49-5

>  <URL> (754)
https://www.selleckchem.com/products/3-n-butylphathlide.html

$$$$
S9265 7-Epitaxol.cdx
csChFnd80/12052509052D

 64 70  0  0  0  0  0  0  0  0999 V2000
   14.3482    4.8925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7702    8.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5584    9.4235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6854    7.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7679    7.3142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3298    7.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3451    8.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  2  0  0  0  0
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 39 41  2  0  0  0  0
  8  9  1  0  0  0  0
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  2  3  1  0  0  0  0
 53 54  2  0  0  0  0
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  2  5  1  0  0  0  0
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 31 57  2  0  0  0  0
  3  7  1  0  0  0  0
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M  END
>  <Mol_ID> (755)
758

>  <Formula> (755)
C47H51NO14

>  <MolWeight> (755)
853.90614

>  <Cat> (755)
S9265

>  <Name> (755)
7-Epitaxol

>  <Synonyms> (755)
7-Epipaclitaxel

>  <Target> (755)
Others

>  <Form> (755)
free base/salt 

>  <CAS> (755)
105454-04-4

>  <URL> (755)
https://www.selleckchem.com/products/7-epitaxol.html

$$$$
S9267 Epimedin A.cdx
csChFnd80/12052509052D

 59 64  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (756)
759

>  <Formula> (756)
C39H50O20

>  <MolWeight> (756)
838.8023

>  <Cat> (756)
S9267

>  <Name> (756)
Epimedin A

>  <Target> (756)
Others

>  <Form> (756)
free base

>  <CAS> (756)
110623-72-8

>  <URL> (756)
https://www.selleckchem.com/products/epimedin-a.html

$$$$
S9270 Dracohodin perochlorate.cdx
csChFnd80/12052509052D

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  4  1  2  0  0  0  0
  5  1  2  0  0  0  0
  7  6  1  0  0  0  0
 13  6  2  0  0  0  0
  8  7  2  0  0  0  0
 12  7  1  0  0  0  0
  9  8  1  0  0  0  0
 14  8  1  0  0  0  0
 17  9  1  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 19 10  1  0  0  0  0
 11 12  2  0  0  0  0
 18 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 15 14  2  0  0  0  0
 20 16  1  0  0  0  0
 21 16  2  0  0  0  0
 22 17  1  0  0  0  0
 23 20  2  0  0  0  0
 24 21  1  0  0  0  0
 25 23  1  0  0  0  0
 25 24  2  0  0  0  0
M  END
>  <Mol_ID> (757)
760

>  <Formula> (757)
C17H15ClO7

>  <MolWeight> (757)
366.7498

>  <Cat> (757)
S9270

>  <Name> (757)
Dracohodin perochlorate

>  <Target> (757)
Others

>  <Form> (757)
free base

>  <CAS> (757)
125536-25-6

>  <URL> (757)
https://www.selleckchem.com/products/dracohodin-perochlorate.html

$$$$
S9274 Isochlorogenic acid B.cdx
csChFnd80/12052509052D

 37 39  0  0  0  0  0  0  0  0999 V2000
    2.2811    4.2150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4914    3.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7037    4.2037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7124    5.6037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5021    6.3112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2854    5.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032    4.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283    5.7793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5021    7.7112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983    2.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9248    6.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9248    7.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1372    8.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3497    7.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    8.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5621    8.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7745    7.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9868    8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9913    9.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7812   10.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5665    9.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2038   10.4958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1993    7.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9161    3.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1286    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3410    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5534    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1286    5.6037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7659    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7659    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9718    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1864    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1907    3.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9805    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3988    1.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9718    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
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1  7  1  6  0  0  0
  5 10  1  1  0  0  0
  1 11  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 20 23  1  0  0  0  0
 19 24  1  0  0  0  0
 15 17  1  0  0  0  0
 12 13  1  0  0  0  0
  4 12  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 26 29  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 30 35  2  0  0  0  0
 33 36  1  0  0  0  0
 32 37  1  0  0  0  0
 28 30  1  0  0  0  0
 25 26  1  0  0  0  0
  3 25  1  6  0  0  0
M  END
>  <Mol_ID> (758)
761

>  <Formula> (758)
C25H24O12

>  <MolWeight> (758)
516.45086

>  <Cat> (758)
S9274

>  <Name> (758)
Isochlorogenic acid B

>  <Target> (758)
Others

>  <Form> (758)
free base

>  <CAS> (758)
14534-61-3

>  <URL> (758)
https://www.selleckchem.com/products/isochlorogenic-acid-b.html

$$$$
S9275 Isoguanosine.cdx
csChFnd80/12052509052D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6385    5.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701    5.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385    7.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    4.9603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4023    3.8975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7930    6.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9710    7.4936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    7.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    5.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5757    2.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7082    3.4744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2112    7.0626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    9.1629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3960    1.6244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7082    2.0767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8307    4.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9731    0.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8562    1.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  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  1  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  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  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> (759)
762

>  <Formula> (759)
C10H13N5O5

>  <MolWeight> (759)
283.24072

>  <Cat> (759)
S9275

>  <Name> (759)
Isoguanosine

>  <Synonyms> (759)
Crotonoside

>  <Target> (759)
FLT3,HDAC

>  <Form> (759)
free base

>  <CAS> (759)
1818-71-9

>  <URL> (759)
https://www.selleckchem.com/products/isoguanosine.html

$$$$
S9276 Alisol B.cdx
csChFnd80/12052509052D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.3050    5.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725    3.3469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3050    4.0383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8584    7.5555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6861    6.7739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9637    6.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    4.0383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6126    5.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    3.3469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0725    6.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    5.4363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6526    1.9190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3484    6.5184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6126    3.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725    1.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4395    4.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0335    7.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4500    4.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3863    7.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4651    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8699    1.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325    1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725    4.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325    3.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    6.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3201    2.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5049    4.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8824    5.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    4.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0867    8.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    0.4760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8699    2.7307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1651    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1559    8.0697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3316    6.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  8  1  2  0  0  0  0
 10  1  1  0  0  0  0
  2  3  1  0  0  0  0
 15  2  1  0  0  0  0
  2 24  1  6  0  0  0
  7  2  1  0  0  0  0
 14  3  1  0  0  0  0
  3 27  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  5  1  0  0  0  0
 28  6  1  0  0  0  0
  7 11  1  0  0  0  0
  9  7  1  0  0  0  0
  7 33  1  1  0  0  0
 16  8  1  0  0  0  0
 17  8  1  0  0  0  0
 12  9  1  0  0  0  0
 18  9  1  0  0  0  0
  9 30  1  1  0  0  0
 11 10  1  0  0  0  0
 11 26  1  1  0  0  0
 20 12  1  0  0  0  0
 12 32  1  6  0  0  0
 12 21  1  0  0  0  0
 13 19  1  0  0  0  0
 13 29  1  1  0  0  0
 16 14  1  0  0  0  0
 21 15  1  0  0  0  0
 19 17  1  0  0  0  0
 17 31  1  6  0  0  0
 25 18  1  0  0  0  0
 22 20  1  0  0  0  0
 22 25  1  0  0  0  0
 23 22  2  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
  5 36  1  6  0  0  0
  6 37  1  0  0  0  0
M  END
>  <Mol_ID> (760)
763

>  <Formula> (760)
C30H48O4

>  <MolWeight> (760)
472.69972

>  <Cat> (760)
S9276

>  <Name> (760)
Alisol B

>  <Target> (760)
Bcl-2,Caspase

>  <Form> (760)
free base

>  <CAS> (760)
18649-93-9

>  <URL> (760)
https://www.selleckchem.com/products/alisol-b.html

$$$$
S9277 Alisol A.cdx
csChFnd80/12052509052D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.3046    5.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    3.3742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3046    4.0562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6433    3.3742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8637    4.0742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6866    5.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    1.9563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4229    1.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    6.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8637    5.5099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0841    1.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6686    3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    4.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024    1.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4403    4.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2250    7.1611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8325    6.3714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8637    1.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4504    6.2098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6069    7.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6940    5.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024    3.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    4.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    4.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    6.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3046    2.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3529    7.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.9357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1556    3.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7768    0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3815    8.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9144    5.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8637    2.6922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6613    0.5924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6839    4.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  1  2  0  0  0  0
  9  1  1  0  0  0  0
  2  3  1  0  0  0  0
 11  2  1  0  0  0  0
  2 24  1  6  0  0  0
  5  2  1  0  0  0  0
 12  3  1  0  0  0  0
  3 27  1  1  0  0  0
  4  5  1  0  0  0  0
  7  4  1  0  0  0  0
 13  4  1  0  0  0  0
  4 25  1  1  0  0  0
  5 10  1  0  0  0  0
  5 35  1  1  0  0  0
 15  6  1  0  0  0  0
 16  6  1  0  0  0  0
  8  7  1  0  0  0  0
  7 36  1  6  0  0  0
  7 18  1  0  0  0  0
 31  8  1  0  0  0  0
 32  8  1  0  0  0  0
  8 14  1  0  0  0  0
 10  9  1  0  0  0  0
 10 26  1  1  0  0  0
 18 11  1  0  0  0  0
 15 12  1  0  0  0  0
 22 13  1  0  0  0  0
 14 22  1  0  0  0  0
 23 14  2  0  0  0  0
 20 16  1  0  0  0  0
 16 33  1  6  0  0  0
 17 19  1  0  0  0  0
 21 17  1  0  0  0  0
 17 28  1  1  0  0  0
 19 20  1  0  0  0  0
 19 29  1  1  0  0  0
 30 21  1  0  0  0  0
 34 21  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
>  <Mol_ID> (761)
764

>  <Formula> (761)
C30H50O5

>  <MolWeight> (761)
490.715

>  <Cat> (761)
S9277

>  <Name> (761)
Alisol A

>  <Target> (761)
Others

>  <Form> (761)
free base

>  <CAS> (761)
19885-10-0

>  <URL> (761)
https://www.selleckchem.com/products/alisol-a.html

$$$$
S9280 Demethoxycurcumin.cdx
csChFnd80/12052509052D

 25 26  0  0  0  0  0  0  0  0999 V2000
   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
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 O   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
   16.9741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
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  3  6  1  0  0  0  0
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  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
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  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (762)
765

>  <Formula> (762)
C20H18O5

>  <MolWeight> (762)
338.35392

>  <Cat> (762)
S9280

>  <Name> (762)
Demethoxycurcumin

>  <Target> (762)
Immunology & Inflammation related

>  <Form> (762)
free base

>  <CAS> (762)
22608-11-3

>  <URL> (762)
https://www.selleckchem.com/products/demethoxycurcumin.html

$$$$
S9282 Isochlorogenic acid A.cdx
csChFnd80/12052509052D

 37 39  0  0  0  0  0  0  0  0999 V2000
    9.6993    4.4881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9118    5.1881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6993    3.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.4881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9118    6.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.3881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    3.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    5.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0119    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8117    1.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4908    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6333    1.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    3.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9738    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1863    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1863    6.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    7.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6112    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6112    6.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    8.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8235    7.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  1  1  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
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 13 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
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 26 31  1  0  0  0  0
 27 30  1  0  0  0  0
 28 32  2  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 35  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (763)
766

>  <Formula> (763)
C25H24O12

>  <MolWeight> (763)
516.45086

>  <Cat> (763)
S9282

>  <Name> (763)
Isochlorogenic acid A

>  <Synonyms> (763)
3,5-dicaffeoylquinic acid

>  <Target> (763)
Others

>  <Form> (763)
free base

>  <CAS> (763)
2450-53-5

>  <URL> (763)
https://www.selleckchem.com/products/isochlorogenic-acid-a.html

$$$$
S9283 Aristolone.cdx
csChFnd80/12052509052D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.6123    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8248    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213    3.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0912    4.1156    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  2  0  0  0  0
 10 13  1  6  0  0  0
  9 14  1  6  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
  2 17  1  6  0  0  0
  1 18  1  6  0  0  0
M  END
>  <Mol_ID> (764)
767

>  <Formula> (764)
C15H22O

>  <MolWeight> (764)
218.33458

>  <Cat> (764)
S9283

>  <Name> (764)
Aristolone

>  <Target> (764)
Others

>  <Form> (764)
free base

>  <CAS> (764)
25274-27-5

>  <URL> (764)
https://www.selleckchem.com/products/aristolone.html

$$$$
S9284 Aloesin.cdx
csChFnd80/12052509052D

 28 30  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    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
  3  1  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  1  0  0  0
  9 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 17  2  0  0  0  0
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 15 23  1  6  0  0  0
 15 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  1  0  0  0
 22 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
M  END
>  <Mol_ID> (765)
768

>  <Formula> (765)
C19H22O9

>  <MolWeight> (765)
394.37258

>  <Cat> (765)
S9284

>  <Name> (765)
Aloesin

>  <Synonyms> (765)
Aloe resin B

>  <Target> (765)
Tyrosinase

>  <Form> (765)
free base

>  <CAS> (765)
30861-27-9

>  <URL> (765)
https://www.selleckchem.com/products/aloesin.html

$$$$
S9287 Genkwanin.cdx
csChFnd80/12052509052D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8520    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2769    2.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4254    3.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4876    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    4.1982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7003    3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6976    6.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9104    5.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1228    6.3078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (766)
769

>  <Formula> (766)
C16H12O5

>  <MolWeight> (766)
284.26348

>  <Cat> (766)
S9287

>  <Name> (766)
Genkwanin

>  <Synonyms> (766)
Apigenin 7-methyl ether

>  <Target> (766)
Immunology & Inflammation related

>  <Form> (766)
free base

>  <CAS> (766)
437-64-9

>  <URL> (766)
https://www.selleckchem.com/products/genkwanin.html

$$$$
S9288 Casticin.cdx
csChFnd80/12052509052D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.3000    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
    1.2124    3.5000    0.0000 O   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
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
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  4 10  1  0  0  0  0
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  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
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  9 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (767)
770

>  <Formula> (767)
C19H18O8

>  <MolWeight> (767)
374.34142

>  <Cat> (767)
S9288

>  <Name> (767)
Casticin

>  <Synonyms> (767)
Vitexicarpin

>  <Target> (767)
Immunology & Inflammation related

>  <Form> (767)
free base

>  <CAS> (767)
479-91-4

>  <URL> (767)
https://www.selleckchem.com/products/casticin.html

$$$$
S9289 Astragalin.cdx
csChFnd80/12052509052D

 32 35  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    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
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 O   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    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 13  1  1  0  0  0
 14 17  1  0  0  0  0
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 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
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 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  6  0  0  0
 21 26  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  1  0  0  0
 24 29  1  1  0  0  0
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 26 30  1  0  0  0  0
 27 31  1  6  0  0  0
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M  END
>  <Mol_ID> (768)
771

>  <Formula> (768)
C21H20O11

>  <MolWeight> (768)
448.3769

>  <Cat> (768)
S9289

>  <Name> (768)
Astragalin

>  <Synonyms> (768)
kaempferol-3-glucoside, Kaempferol 3-O-glucoside, Kaempferol 3-D-glucoside

>  <Target> (768)
Immunology & Inflammation related

>  <Form> (768)
free base

>  <CAS> (768)
480-10-4

>  <URL> (768)
https://www.selleckchem.com/products/astragalin.html

$$$$
S9291 Isopimpinellin.cdx
csChFnd80/12052509052D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.5773    2.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5717    4.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7938    2.1107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3722    4.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606    2.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895    0.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0143    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1551    4.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3722    6.2851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0081    4.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307    2.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2267    2.1071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
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M  END
>  <Mol_ID> (769)
772

>  <Formula> (769)
C13H10O5

>  <MolWeight> (769)
246.2155

>  <Cat> (769)
S9291

>  <Name> (769)
Isopimpinellin

>  <Synonyms> (769)
5,8-Dimethoxypsoralen

>  <Target> (769)
Others

>  <Form> (769)
free base

>  <CAS> (769)
482-27-9

>  <URL> (769)
https://www.selleckchem.com/products/isopimpinellin.html

$$$$
S9292 Dictamnine.cdx
csChFnd80/12052509052D

 15 17  0  0  0  0  0  0  0  0999 V2000
    4.8501    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    4.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1816    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1825    4.6312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0050    3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2132    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0017    4.2002    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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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
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M  END
>  <Mol_ID> (770)
773

>  <Formula> (770)
C12H9NO2

>  <MolWeight> (770)
199.20536

>  <Cat> (770)
S9292

>  <Name> (770)
Dictamnine

>  <Target> (770)
Bacterial

>  <Form> (770)
free base

>  <CAS> (770)
484-29-7

>  <URL> (770)
https://www.selleckchem.com/products/dictamnine.html

$$$$
S9293 Isoliquiritin.cdx
csChFnd80/12052509052D

 30 32  0  0  0  0  0  0  0  0999 V2000
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    3.4986    2.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (771)
774

>  <Formula> (771)
C21H22O9

>  <MolWeight> (771)
418.39398

>  <Cat> (771)
S9293

>  <Name> (771)
Isoliquiritin

>  <Synonyms> (771)
Neoisoliquritin

>  <Target> (771)
Immunology & Inflammation related

>  <Form> (771)
free base

>  <CAS> (771)
5041-81-6

>  <URL> (771)
https://www.selleckchem.com/products/isoliquiritin.html

$$$$
S9295 Dauricine.cdx
csChFnd80/12052509052D

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>  <Mol_ID> (772)
775

>  <Formula> (772)
C38H44N2O6

>  <MolWeight> (772)
624.76576

>  <Cat> (772)
S9295

>  <Name> (772)
Dauricine

>  <Target> (772)
NF-¦ÊB

>  <Form> (772)
free base

>  <CAS> (772)
524-17-4

>  <URL> (772)
https://www.selleckchem.com/products/dauricine.html

$$$$
S9298 Corylin.cdx
csChFnd80/12052509052D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (773)
776

>  <Formula> (773)
C20H16O4

>  <MolWeight> (773)
320.33864

>  <Cat> (773)
S9298

>  <Name> (773)
Corylin

>  <Target> (773)
Immunology & Inflammation related

>  <Form> (773)
free base

>  <CAS> (773)
53947-92-5

>  <URL> (773)
https://www.selleckchem.com/products/corylin.html

$$$$
S9299 Ginsenoside F1.cdx
csChFnd80/12052509052D

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 36 19  1  0  0  0  0
 19 40  1  6  0  0  0
 23 21  1  0  0  0  0
 25 22  1  0  0  0  0
 24 39  1  1  0  0  0
 25 24  1  0  0  0  0
 26 27  2  0  0  0  0
 42 26  1  0  0  0  0
 43 26  1  0  0  0  0
 27 38  1  0  0  0  0
 38 36  1  0  0  0  0
 41 37  1  0  0  0  0
 17 47  1  6  0  0  0
 13 48  1  1  0  0  0
 13 49  1  6  0  0  0
M  END
>  <Mol_ID> (774)
777

>  <Formula> (774)
C36H62O9

>  <MolWeight> (774)
638.87208

>  <Cat> (774)
S9299

>  <Name> (774)
Ginsenoside F1

>  <Target> (774)
P450 (e.g. CYP17)

>  <Form> (774)
free base

>  <CAS> (774)
53963-43-2

>  <URL> (774)
https://www.selleckchem.com/products/ginsenoside-f1.html

$$$$
S9301 Verbenalin.cdx
csChFnd80/12052509052D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.4487    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6612    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2363    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4487    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8576    8.6431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3787    9.9587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9926    3.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362    9.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6612    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2363    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786   11.0311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6574   10.7880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2363    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9926    6.0326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8155    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4253    2.4359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6612    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    7.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998   12.3467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5573   11.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4253    7.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360   11.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075    6.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075    2.8077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    7.0844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4 14  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  2  1  0  0  0  0
 10  1  2  0  0  0  0
  4 11  1  1  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15  1  1  0  0  0  0
 16  9  1  0  0  0  0
 17  7  1  0  0  0  0
 18  7  2  0  0  0  0
 19 15  2  0  0  0  0
  5 20  1  6  0  0  0
  6 21  1  1  0  0  0
 12 22  1  6  0  0  0
 23 15  1  0  0  0  0
 13 24  1  1  0  0  0
 16 25  1  1  0  0  0
 26 24  1  0  0  0  0
 27 23  1  0  0  0  0
  4  9  1  0  0  0  0
 17 16  1  0  0  0  0
 12 13  1  0  0  0  0
  9 28  1  1  0  0  0
  2  1  1  0  0  0  0
  2 29  1  1  0  0  0
  3 11  1  0  0  0  0
  3 30  1  6  0  0  0
M  END
>  <Mol_ID> (775)
778

>  <Formula> (775)
C17H24O10

>  <MolWeight> (775)
388.36646

>  <Cat> (775)
S9301

>  <Name> (775)
Verbenalin

>  <Synonyms> (775)
Verbenalol ¦Â-D-glucopyranoside, Verbenalol glucoside, Cornin

>  <Target> (775)
Others

>  <Form> (775)
free base

>  <CAS> (775)
548-37-8

>  <URL> (775)
https://www.selleckchem.com/products/verbenalin.html

$$$$
S9302 Polyphyllin VI.cdx
csChFnd80/12052509052D

 56 63  0  0  0  0  0  0  0  0999 V2000
   18.4778   11.9871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2255   13.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2886   14.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6031   13.7920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.8484   12.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7859   11.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7811    7.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7811    6.5084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9853    5.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9853    8.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1820    7.9084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1830    6.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3886    5.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6009    6.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4008    8.6028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6002    7.8880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6297   10.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4101    9.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8291    9.9632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8049    8.5753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2042    8.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0370   10.6439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2276    9.9210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4454   10.5808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0642   12.0341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.6722   14.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2147   11.3201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0995   13.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0247    9.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7906    7.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3884    7.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1684    9.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5858    9.2904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8198   11.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5295    5.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2773    6.5074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2725    7.9535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0271    8.6756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7712    7.9584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7685    6.5111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0215    5.7809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5142    5.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0320   10.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2864   10.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215    8.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0195    4.3351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7663    3.6142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5149    4.3354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656    3.6207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2559    2.1743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5066    1.4456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7669    2.1635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0175    4.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171    1.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  6  1  6  0  0  0
 24  1  1  0  0  0  0
 25  1  1  0  0  0  0
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  3  4  1  0  0  0  0
  4 26  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 35  1  1  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 11 10  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
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 16 20  1  0  0  0  0
 19 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 20 30  1  6  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 29  1  6  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 27  1  6  0  0  0
 23 24  1  0  0  0  0
 25 28  1  6  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  1  0  0  0
 39 40  1  0  0  0  0
 39 45  1  6  0  0  0
 40 41  1  0  0  0  0
 40 42  1  1  0  0  0
 41 46  1  6  0  0  0
 43 44  1  0  0  0  0
 47 46  1  1  0  0  0
 47 48  1  0  0  0  0
 47 52  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 53  1  6  0  0  0
 50 51  1  0  0  0  0
 50 56  1  1  0  0  0
 51 52  1  0  0  0  0
 51 55  1  6  0  0  0
 52 54  1  6  0  0  0
M  END
>  <Mol_ID> (776)
779

>  <Formula> (776)
C39H62O13

>  <MolWeight> (776)
738.90178

>  <Cat> (776)
S9302

>  <Name> (776)
Polyphyllin VI

>  <Target> (776)
Pyroptosis

>  <Form> (776)
free base

>  <CAS> (776)
55916-51-3

>  <URL> (776)
https://www.selleckchem.com/products/polyphyllin-vi.html

$$$$
S9307 Shanzhiside methyl ester.cdx
csChFnd80/12052509052D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.2998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    7.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    9.7997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   10.4997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4248   11.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123   12.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.7997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   10.4995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.3996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0001    7.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4250    6.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3869    3.7734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8218    2.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2040    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3869    6.0266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9566    7.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5210    6.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    6.9994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0965    2.8004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  6  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  1  0  0  0
 21 29  1  1  0  0  0
 22 30  1  1  0  0  0
M  END
>  <Mol_ID> (777)
780

>  <Formula> (777)
C17H26O11

>  <MolWeight> (777)
406.38174

>  <Cat> (777)
S9307

>  <Name> (777)
Shanzhiside methyl ester

>  <Target> (777)
Glucagon Receptor

>  <Form> (777)
free base

>  <CAS> (777)
64421-28-9

>  <URL> (777)
https://www.selleckchem.com/products/shanzhiside-methyl-ester.html

$$$$
S9310 Isorhychophylline.cdx
csChFnd80/12052509052D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6615    3.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2930    7.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    7.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    6.1265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0020    6.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    3.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    6.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644    4.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    6.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    4.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2980    6.1318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0928    5.4191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1073    4.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3242    3.3369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5293    4.0494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5176    5.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3126    2.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6755    3.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0816    6.8552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    3.2967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4658    1.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8286    4.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1524    1.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9921    2.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319    1.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6188    2.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7719    1.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1453    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7 11  2  0  0  0  0
 10  8  2  0  0  0  0
  8  5  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  4  9  1  6  0  0  0
 15 18  1  1  0  0  0
  4 13  1  0  0  0  0
 16 19  1  6  0  0  0
  2  3  1  0  0  0  0
 13 20  1  6  0  0  0
  5  6  2  0  0  0  0
  9 21  2  0  0  0  0
 10 11  1  0  0  0  0
 18 22  2  0  0  0  0
 11  1  1  0  0  0  0
 19 23  1  0  0  0  0
  1  9  1  0  0  0  0
 18 24  1  0  0  0  0
  4 10  1  1  0  0  0
 24 25  1  0  0  0  0
  4  3  1  0  0  0  0
 25 26  1  0  0  0  0
 12 13  1  0  0  0  0
 22 27  1  0  0  0  0
 12  2  1  0  0  0  0
 27 28  1  0  0  0  0
  6  7  1  0  0  0  0
 24 29  2  0  0  0  0
M  END
>  <Mol_ID> (778)
781

>  <Formula> (778)
C22H28N2O4

>  <MolWeight> (778)
384.46872

>  <Cat> (778)
S9310

>  <Name> (778)
Isorhychophylline

>  <Synonyms> (778)
IsoRhy, 7-Isorhyncophylline

>  <Target> (778)
Autophagy

>  <Form> (778)
free base

>  <CAS> (778)
6859-01-4

>  <URL> (778)
https://www.selleckchem.com/products/isorhychophylline.html

$$$$
S9311 Germacrone.cdx
csChFnd80/12052509052D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.8773    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8773    3.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0974    1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    4.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0974    4.1649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    1.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1401    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    3.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    4.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566    4.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
>  <Mol_ID> (779)
782

>  <Formula> (779)
C15H22O

>  <MolWeight> (779)
218.33458

>  <Cat> (779)
S9311

>  <Name> (779)
Germacrone

>  <Target> (779)
Immunology & Inflammation related

>  <Form> (779)
free base

>  <CAS> (779)
6902-91-6

>  <URL> (779)
https://www.selleckchem.com/products/germacrone.html

$$$$
S9312 Cyanidin-3-O-glucoside chloride.cdx
csChFnd80/12052509052D

 33 35  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.7000    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    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9649   10.0083    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 18  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  6  0  0  0
 17 24  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 24  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  1  0  0  0
 22 30  1  1  0  0  0
 22 28  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (780)
783

>  <Formula> (780)
C21H21ClO11

>  <MolWeight> (780)
484.83784

>  <Cat> (780)
S9312

>  <Name> (780)
Cyanidin-3-O-glucoside chloride

>  <Synonyms> (780)
Kuromanin chloride, Chrysontemin chloride, Glucocyanidin chloride

>  <Target> (780)
Others

>  <Form> (780)
free base

>  <CAS> (780)
7084-24-4

>  <URL> (780)
https://www.selleckchem.com/products/cyanidin-3-o-glucoside-chloride.html

$$$$
S9313 Atractylenolide III.cdx
csChFnd80/12052509052D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8410    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8410    2.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1900    0.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9882    0.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1900    3.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0044    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    2.7933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6294    4.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4044    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    4.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    4.1933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  6  0  0  0
  8 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 19  1  1  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (781)
784

>  <Formula> (781)
C15H20O3

>  <MolWeight> (781)
248.3175

>  <Cat> (781)
S9313

>  <Name> (781)
Atractylenolide III

>  <Target> (781)
Immunology & Inflammation related

>  <Form> (781)
free base

>  <CAS> (781)
73030-71-4

>  <URL> (781)
https://www.selleckchem.com/products/atractylenolide-iii.html

$$$$
S9314 Atractylenolide II.cdx
csChFnd80/12052509052D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8437    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9815    2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2041    3.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    1.4202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2041    1.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    1.4202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4219    2.8255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6327    3.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3719    2.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    4.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6825    4.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    4.2009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  8  1  1  0  0  0  0
  2  3  1  0  0  0  0
 11  2  2  0  0  0  0
  2  5  1  0  0  0  0
 14  3  1  0  0  0  0
  5  4  1  0  0  0  0
  9  4  1  0  0  0  0
  4 19  1  6  0  0  0
  6  7  1  0  0  0  0
 13  6  1  0  0  0  0
  6 15  1  6  0  0  0
  9  6  1  0  0  0  0
  7  8  1  0  0  0  0
 10  7  1  0  0  0  0
  7 18  1  1  0  0  0
 12 10  2  0  0  0  0
 16 10  1  0  0  0  0
 13 17  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
>  <Mol_ID> (782)
785

>  <Formula> (782)
C15H20O2

>  <MolWeight> (782)
232.3181

>  <Cat> (782)
S9314

>  <Name> (782)
Atractylenolide II

>  <Synonyms> (782)
Asterolide, 2-Atractylenolide

>  <Target> (782)
Others

>  <Form> (782)
free base

>  <CAS> (782)
73069-14-4

>  <URL> (782)
https://www.selleckchem.com/products/atractylenolide-ii.html

$$$$
S9315 Praeruptorin A.cdx
csChFnd80/12052509052D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8789    2.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807    4.2433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6534    2.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765    2.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    4.9160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6683    4.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418    2.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3067    2.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3067    4.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    6.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683    6.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7744    5.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6863    3.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    7.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573    7.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8820    7.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4992    6.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    8.4157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7117    7.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4992    4.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7117    8.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  2  0  0  0  0
 15 22  2  0  0  0  0
 16 23  2  0  0  0  0
 16 22  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (783)
786

>  <Formula> (783)
C21H22O7

>  <MolWeight> (783)
386.39518

>  <Cat> (783)
S9315

>  <Name> (783)
Praeruptorin A

>  <Target> (783)
Akt,Calcium Channel,p38 MAPK

>  <Form> (783)
free base

>  <CAS> (783)
73069-25-7

>  <URL> (783)
https://www.selleckchem.com/products/praeruptorin-a-1.html

$$$$
S9318 (20R)-Ginsenoside Rh1.cdx
csChFnd80/12052509052D

 49 53  0  0  0  0  0  0  0  0999 V2000
    1.2142    7.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4285    5.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    6.3015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6365    7.7076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4285    8.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8635    5.6050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0714    6.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714    7.7076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8635    8.4106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2858    9.8102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0714   10.5069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8635    9.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000   10.5069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7143    9.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7143    8.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2858   11.2098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    9.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000   11.9130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2858   12.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1252    4.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    4.9019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319    4.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7143   12.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9222   11.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2858    7.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2068   12.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4148   11.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714    9.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4148   10.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6354   12.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8635    7.0109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714   11.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000   13.3189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7143   11.2098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8635    4.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714    3.5087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0714    2.1026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2921    1.3996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5000    2.1026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5000    3.5087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2921    4.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7143    4.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2921    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8635    1.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7143    1.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9287    3.5022    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
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 20 21  1  1  0  0  0
  3 22  1  0  0  0  0
  4 23  1  6  0  0  0
  3 24  1  0  0  0  0
 25 20  1  0  0  0  0
 26 25  1  0  0  0  0
 11 27  1  6  0  0  0
 28 26  1  0  0  0  0
 29 28  2  0  0  0  0
 20 15  1  0  0  0  0
  9 30  1  1  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 10 33  1  6  0  0  0
  2 34  1  1  0  0  0
 13 35  1  1  0  0  0
 20 36  1  6  0  0  0
 15 37  1  6  0  0  0
  7 38  1  6  0  0  0
 39 38  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 39  1  0  0  0  0
 43 45  1  6  0  0  0
 41 46  1  6  0  0  0
 40 47  1  1  0  0  0
 42 48  1  1  0  0  0
 45 49  1  0  0  0  0
M  END
>  <Mol_ID> (784)
787

>  <Formula> (784)
C36H62O9

>  <MolWeight> (784)
638.87208

>  <Cat> (784)
S9318

>  <Name> (784)
(20R)-Ginsenoside Rh1

>  <Target> (784)
Immunology & Inflammation related

>  <Form> (784)
free base

>  <CAS> (784)
80952-71-2

>  <URL> (784)
https://www.selleckchem.com/products/20r-ginsenoside-rh1.html

$$$$
S9319 Cryptochlorogenic acid.cdx
csChFnd80/12052509052D

 25 26  0  0  0  0  0  0  0  0999 V2000
    5.8119    2.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0243    2.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2368    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0243    4.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4492    2.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6616    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6616    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0901    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0901    2.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8657    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2959    2.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2963    0.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272    2.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    2.1176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5994    2.8101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5994    4.2244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4287    4.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272    4.2819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8061    5.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8669    4.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483    2.7804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4000    0.7436    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
 16  1  1  1  0  0  0
  2  4  2  0  0  0  0
  2  3  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
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (785)
788

>  <Formula> (785)
C16H18O9

>  <MolWeight> (785)
354.30872

>  <Cat> (785)
S9319

>  <Name> (785)
Cryptochlorogenic acid

>  <Synonyms> (785)
4-Caffeoylquinic acid, 4-O-Caffeoylquinic acid

>  <Target> (785)
Others

>  <Form> (785)
free base

>  <CAS> (785)
905-99-7

>  <URL> (785)
https://www.selleckchem.com/products/cryptochlorogenic-acid.html

$$$$
S9324 Alnustone.cdx
csChFnd80/12052509052D

 20 21  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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  7  2  0  0  0  0
  3  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  7  9  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (786)
789

>  <Formula> (786)
C19H18O

>  <MolWeight> (786)
262.34562

>  <Cat> (786)
S9324

>  <Name> (786)
Alnustone

>  <Target> (786)
Immunology & Inflammation related

>  <Form> (786)
free base

>  <CAS> (786)
33457-62-4

>  <URL> (786)
https://www.selleckchem.com/products/alnustone.html

$$$$
S5617 Myristic Acid.cdx
csChFnd80/12052509052D

 16 15  0  0  0  0  0  0  0  0999 V2000
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 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
   15.7617    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
   16.9741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
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  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (787)
790

>  <Formula> (787)
C14H28O2

>  <MolWeight> (787)
228.37092

>  <Cat> (787)
S5617

>  <Name> (787)
Myristic Acid

>  <Synonyms> (787)
Tetradecanoic acid

>  <Target> (787)
Src

>  <Form> (787)
free base

>  <CAS> (787)
544-63-8

>  <URL> (787)
https://www.selleckchem.com/products/myristic-acid.html

$$$$
S9046 Berberine.cdx
csChFnd80/12052509052D

 25 29  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    7.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    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
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (788)
791

>  <Formula> (788)
C20H18NO4+

>  <MolWeight> (788)
336.36122

>  <Cat> (788)
S9046

>  <Name> (788)
Berberine

>  <Synonyms> (788)
Umbellatine

>  <Target> (788)
Bacterial

>  <Form> (788)
free base

>  <CAS> (788)
2086-83-1

>  <URL> (788)
https://www.selleckchem.com/products/berberine.html

$$$$
S9038 Calycosin.cdx
csChFnd80/12052509052D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0707    4.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2859    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    3.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0650    5.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2916    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8668    2.0852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5069    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7108    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    5.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    3.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9317    1.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1413    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (789)
793

>  <Formula> (789)
C16H12O5

>  <MolWeight> (789)
284.26348

>  <Cat> (789)
S9038

>  <Name> (789)
Calycosin

>  <Synonyms> (789)
3'-Hydroxyformononetin

>  <Target> (789)
Immunology & Inflammation related

>  <Form> (789)
free base

>  <CAS> (789)
20575-57-9

>  <URL> (789)
https://www.selleckchem.com/products/calycosin.html

$$$$
S9041 Corosolic acid.cdx
csChFnd80/12052509052D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.2808    5.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    3.4831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2808    4.1754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0640    3.4831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4768    6.2736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6938    5.5813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8469    4.1754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6299    2.0982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4130    1.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640    6.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130    4.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1960    2.0982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8058    4.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4768    7.6584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1960    3.4831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4768    3.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469    5.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8469    1.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9107    6.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8058    3.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9107    7.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2808    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9809    5.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640    4.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9303    0.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7277    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2808    8.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6519    9.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469    2.8955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4559    4.9937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    0.8182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
 10  1  2  0  0  0  0
  2  7  1  0  0  0  0
  8  2  1  0  0  0  0
 11  2  1  0  0  0  0
  2 25  1  1  0  0  0
  4  3  1  0  0  0  0
 16  3  1  0  0  0  0
  3 27  1  6  0  0  0
 17  4  1  0  0  0  0
  4 29  1  1  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
 14  5  1  0  0  0  0
  5 36  1  1  0  0  0
  6 13  1  1  0  0  0
 19  6  1  0  0  0  0
 21  6  1  0  0  0  0
  7 18  1  0  0  0  0
  7 35  1  6  0  0  0
  9  8  1  0  0  0  0
  8 37  1  6  0  0  0
  8 20  1  0  0  0  0
 31  9  1  0  0  0  0
 32  9  1  0  0  0  0
 12  9  1  0  0  0  0
 18 10  1  0  0  0  0
 15 11  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  1  0  0  0
 22 13  2  0  0  0  0
 28 13  1  0  0  0  0
 23 14  1  0  0  0  0
 14 33  1  1  0  0  0
 15 30  1  6  0  0  0
 16 19  1  0  0  0  0
 20 17  1  0  0  0  0
 21 24  1  0  0  0  0
 24 23  1  0  0  0  0
 23 34  1  6  0  0  0
M  END
>  <Mol_ID> (790)
794

>  <Formula> (790)
C30H48O4

>  <MolWeight> (790)
472.69972

>  <Cat> (790)
S9041

>  <Name> (790)
Corosolic acid

>  <Synonyms> (790)
Glucosol, Colosic acid, 2¦Á-Hydroxyursolic acid

>  <Target> (790)
NF-¦ÊB

>  <Form> (790)
free base

>  <CAS> (790)
4547-24-4

>  <URL> (790)
https://www.selleckchem.com/products/corosolic-acid.html

$$$$
S9035 Isovitexin.cdx
csChFnd80/12052509052D

 31 34  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  6  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  9 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  1  0  0  0
 12 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  6  0  0  0
 17 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (791)
795

>  <Formula> (791)
C21H20O10

>  <MolWeight> (791)
432.3775

>  <Cat> (791)
S9035

>  <Name> (791)
Isovitexin

>  <Synonyms> (791)
saponaretin, Apigenin-6-C-glucoside

>  <Target> (791)
Immunology & Inflammation related

>  <Form> (791)
free base

>  <CAS> (791)
29702-25-8

>  <URL> (791)
https://www.selleckchem.com/products/isovitexin.html

$$$$
S9036 (20R)Ginsenoside Rh2.cdx
csChFnd80/12052509052D

 48 52  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    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
    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  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3747    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1745    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2707    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    3.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    6.0326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8885    7.3641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2199    6.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2099    7.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5622    7.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5521    8.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9044    8.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1898    9.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5570    7.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  1  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
    9.6995    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  1  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
   14.3211    8.6956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2707    6.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8558    6.0326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
  2 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 28 35  1  6  0  0  0
 27 36  1  0  0  0  0
 23 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 22 39  1  0  0  0  0
 39 40  1  0  0  0  0
 15 40  1  0  0  0  0
 19 40  1  0  0  0  0
 40 41  1  1  0  0  0
 28 42  1  1  0  0  0
 37 43  1  1  0  0  0
 13  1  1  1  0  0  0
 36 44  1  1  0  0  0
 19 45  1  6  0  0  0
 39 46  1  6  0  0  0
 22 47  1  1  0  0  0
 27 48  1  6  0  0  0
M  END
>  <Mol_ID> (792)
796

>  <Formula> (792)
C36H62O8

>  <MolWeight> (792)
622.87268

>  <Cat> (792)
S9036

>  <Name> (792)
(20R)Ginsenoside Rh2

>  <Synonyms> (792)
FG73845

>  <Target> (792)
Immunology & Inflammation related

>  <Form> (792)
free base

>  <CAS> (792)
112246-15-8

>  <URL> (792)
https://www.selleckchem.com/products/20r-ginsenoside-rh2.html

$$$$
S9042 Wedelolactone.cdx
csChFnd80/12052509052D

 23 26  0  0  0  0  0  0  0  0999 V2000
    4.9691    3.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7936    2.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5368    4.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1857    2.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6382    2.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9722    1.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    1.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7534    3.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9290    4.8225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0101    1.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    0.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1455    3.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    2.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4023    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    1.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    5.8058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9700    2.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4424    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    0.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3621    2.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1865    1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  2  1  0  0  0  0
  9  3  1  0  0  0  0
 17  3  2  0  0  0  0
 10  4  1  0  0  0  0
  4  8  2  0  0  0  0
  7  5  2  0  0  0  0
 11  5  1  0  0  0  0
  6  7  1  0  0  0  0
 12  7  1  0  0  0  0
  8  9  1  0  0  0  0
 13  8  1  0  0  0  0
 15 10  2  0  0  0  0
 19 10  1  0  0  0  0
 14 11  2  0  0  0  0
 16 12  2  0  0  0  0
 18 13  2  0  0  0  0
 20 14  1  0  0  0  0
 16 14  1  0  0  0  0
 15 18  1  0  0  0  0
 21 16  1  0  0  0  0
 22 18  1  0  0  0  0
 23 22  1  0  0  0  0
M  END
>  <Mol_ID> (793)
797

>  <Formula> (793)
C16H10O7

>  <MolWeight> (793)
314.2464

>  <Cat> (793)
S9042

>  <Name> (793)
Wedelolactone

>  <Synonyms> (793)
FW73945

>  <Target> (793)
Caspase,I¦ÊB/IKK

>  <Form> (793)
free base

>  <CAS> (793)
524-12-9

>  <URL> (793)
https://www.selleckchem.com/products/wedelolactone.html

$$$$
S9009 23-Hydroxybetulinic acid.cdx
csChFnd80/12052509052D

 38 42  0  0  0  0  0  0  0  0999 V2000
    1.2118    4.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    3.2558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4237    2.5614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6421    3.2558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6421    4.6576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4237    5.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    2.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593    3.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593    4.6576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8475    5.3586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2778    5.3586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2778    6.7539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0593    7.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    6.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4832    4.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6950    5.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6950    6.7539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4832    7.4548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7294    1.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    6.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593    6.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9070    6.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2778    3.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1247    1.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9070    7.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9070    8.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4832    8.8567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6421    1.8605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    3.9567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713    9.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593    8.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713   10.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2778    8.1557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4832    6.0595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1189    6.7539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9070    4.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644    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
  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
 11 12  1  0  0  0  0
 12 13  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
  3 19  1  1  0  0  0
  5 20  1  1  0  0  0
  9 21  1  1  0  0  0
 17 22  1  1  0  0  0
 11 23  1  6  0  0  0
  3 24  1  6  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 18  1  0  0  0  0
  4 28  1  6  0  0  0
 10 29  1  6  0  0  0
 14 13  1  0  0  0  0
 11  9  1  0  0  0  0
 27 26  1  0  0  0  0
 27 30  1  6  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 12 33  1  1  0  0  0
 18 34  1  6  0  0  0
 22 35  1  0  0  0  0
 22 36  2  0  0  0  0
  2 37  1  1  0  0  0
 24 38  1  0  0  0  0
M  END
>  <Mol_ID> (794)
798

>  <Formula> (794)
C30H48O4

>  <MolWeight> (794)
472.69972

>  <Cat> (794)
S9009

>  <Name> (794)
23-Hydroxybetulinic acid

>  <Synonyms> (794)
Anemosapoginin

>  <Target> (794)
Others

>  <Form> (794)
free base

>  <CAS> (794)
85999-40-2

>  <URL> (794)
https://www.selleckchem.com/products/23-hydroxybetulinic-acid.html

$$$$
S9010 Bevirimat.cdx
csChFnd80/12052509052D

 46 50  0  0  0  0  0  0  0  0999 V2000
   14.6143    6.2835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8120    5.5886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3726    5.5368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8807    7.6806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8120    4.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9061    6.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1204    4.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3726    4.2286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2119    6.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2998    7.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6461    8.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6143    3.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3403    5.5368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1204    3.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2119    3.5335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3726    2.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9924    5.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4486    7.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6461    9.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9924    4.1914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2119    2.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2119    5.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7725    3.5558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9700    1.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7725    2.1881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5676    4.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7725    5.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5527    1.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3479    3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3479    2.2400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2034    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1503    1.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    2.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    3.6591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321    2.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975    1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5597    3.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3781    3.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975    0.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923    4.9530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3726    6.9339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0072    2.8091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7505    0.8206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 43  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 44  1  1  0  0  0
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 11 18  1  0  0  0  0
 11 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  1  0  0  0
 17 20  1  0  0  0  0
 20 23  1  0  0  0  0
 20 45  1  6  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  1  0  0  0
 24 25  1  0  0  0  0
 25 28  1  0  0  0  0
 25 46  1  6  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 30 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 38 41  1  0  0  0  0
 38 42  2  0  0  0  0
M  END
>  <Mol_ID> (795)
799

>  <Formula> (795)
C36H56O6

>  <MolWeight> (795)
584.82624

>  <Cat> (795)
S9010

>  <Name> (795)
Bevirimat

>  <Synonyms> (795)
MPC-4326, PA-457, YK-FH312

>  <Target> (795)
HIV Protease

>  <Form> (795)
free base

>  <CAS> (795)
174022-42-5

>  <URL> (795)
https://www.selleckchem.com/products/bevirimat.html

$$$$
S9013 Paulownin.cdx
csChFnd80/12052509052D

 28 33  0  0  0  0  0  0  0  0999 V2000
    9.1401    4.1923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9380    1.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9442    1.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2552    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.9689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2552    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    5.2342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0074    2.2306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0706    3.2710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2864    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    2.7015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3074    1.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7706    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4988    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    3.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7113    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4988    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9237    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3668    5.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9237    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    4.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0781    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1339    4.3114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  8  3  1  6  0  0  0
  4 20  1  0  0  0  0
  4 26  1  0  0  0  0
  5 21  1  0  0  0  0
  5 27  1  0  0  0  0
  6 24  1  0  0  0  0
  6 26  1  0  0  0  0
  7 25  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  6  0  0  0
 10 14  1  6  0  0  0
 11 15  1  6  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (796)
800

>  <Formula> (796)
C20H18O7

>  <MolWeight> (796)
370.35272

>  <Cat> (796)
S9013

>  <Name> (796)
Paulownin

>  <Target> (796)
Immunology & Inflammation related

>  <Form> (796)
free base

>  <CAS> (796)
13040-46-5

>  <URL> (796)
https://www.selleckchem.com/products/paulownin.html

$$$$
S9017 Columbianadin.cdx
csChFnd80/12052509052D

 24 26  0  0  0  0  0  0  0  0999 V2000
    4.8471    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1194    3.0645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    2.8104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3637    6.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5637    4.2894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1611    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6637    5.5018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2637    5.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7637    6.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6637    7.9267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4637    7.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5068    6.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9482    5.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4637    5.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7637    9.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  8  1  1  0  0  0  0
  5  2  1  0  0  0  0
 13  2  2  0  0  0  0
  3  4  1  0  0  0  0
  7  3  1  0  0  0  0
 17  4  1  0  0  0  0
 11  5  1  0  0  0  0
  6  9  1  0  0  0  0
 14  6  1  0  0  0  0
 16  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  1  0  0  0
  9 10  1  0  0  0  0
 21 10  1  0  0  0  0
 22 10  1  0  0  0  0
 18 11  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 15 12  2  0  0  0  0
 13 19  1  0  0  0  0
 20 14  2  0  0  0  0
 23 14  1  0  0  0  0
 19 17  2  0  0  0  0
 24 20  1  0  0  0  0
M  END
>  <Mol_ID> (797)
801

>  <Formula> (797)
C19H20O5

>  <MolWeight> (797)
328.3591

>  <Cat> (797)
S9017

>  <Name> (797)
Columbianadin

>  <Synonyms> (797)
Zosimin, 2-Butenoic acid

>  <Target> (797)
Calcium Channel

>  <Form> (797)
free base

>  <CAS> (797)
5058-13-9

>  <URL> (797)
https://www.selleckchem.com/products/columbianadin.html

$$$$
S9018 Luteoloside.cdx
csChFnd80/12052509052D

 32 35  0  0  0  0  0  0  0  0999 V2000
   12.1243    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7622    5.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5499    6.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9748    6.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.4991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  3 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  1  0  0  0
 17 21  1  6  0  0  0
 16 22  1  1  0  0  0
 15 23  1  6  0  0  0
 14 12  1  1  0  0  0
  7 12  1  0  0  0  0
  5 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 25 30  2  0  0  0  0
 28 31  1  0  0  0  0
 27 32  1  0  0  0  0
  1 25  1  0  0  0  0
M  END
>  <Mol_ID> (798)
802

>  <Formula> (798)
C21H20O11

>  <MolWeight> (798)
448.3769

>  <Cat> (798)
S9018

>  <Name> (798)
Luteoloside

>  <Synonyms> (798)
Cynaroside, Luteolin 7-¦Â-D-Glucopyranoside

>  <Target> (798)
3C-Like Protease,ADC Cytotoxin,Enterovirus

>  <Form> (798)
free base

>  <CAS> (798)
5373-11-5

>  <URL> (798)
https://www.selleckchem.com/products/luteoloside.html

$$$$
S9019 Quillaic acid.cdx
csChFnd80/12052509052D

 38 42  0  0  0  0  0  0  0  0999 V2000
    1.2125    3.0879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    4.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3247    1.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.0879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.4879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    5.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    5.1879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2745    3.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.1879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6994    6.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6392    5.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    7.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    8.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    9.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7995   10.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5993   10.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    8.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    7.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2745    7.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.1879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6372    4.4879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6372    5.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8517    6.1679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (799)
803

>  <Formula> (799)
C30H46O5

>  <MolWeight> (799)
486.68324

>  <Cat> (799)
S9019

>  <Name> (799)
Quillaic acid

>  <Synonyms> (799)
FQ74391

>  <Target> (799)
Immunology & Inflammation related

>  <Form> (799)
free base

>  <CAS> (799)
631-01-6

>  <URL> (799)
https://www.selleckchem.com/products/quillaic-acid.html

$$$$
S9021 (20R)Ginsenoside Rg3.cdx
csChFnd80/12052509052D

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M  END
>  <Mol_ID> (800)
804

>  <Formula> (800)
C42H72O13

>  <MolWeight> (800)
785.01328

>  <Cat> (800)
S9021

>  <Name> (800)
(20R)Ginsenoside Rg3

>  <Synonyms> (800)
OG15964

>  <Target> (800)
ROS

>  <Form> (800)
free base

>  <CAS> (800)
38243-03-7

>  <URL> (800)
https://www.selleckchem.com/products/20r-ginsenoside-rg3.html

$$$$
S9022 20S-Ginsenoside Rg3.cdx
csChFnd80/12052509052D

 59 64  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (801)
805

>  <Formula> (801)
C42H72O13

>  <MolWeight> (801)
785.01328

>  <Cat> (801)
S9022

>  <Name> (801)
20S-Ginsenoside Rg3

>  <Synonyms> (801)
3b-[2-O-b-D-Glucopyranosyl-b-D-glucopyranosyl)oxy]-dammar-24-ene-12b, 20 diol

>  <Target> (801)
Immunology & Inflammation related

>  <Form> (801)
free base

>  <CAS> (801)
14197-60-5

>  <URL> (801)
https://www.selleckchem.com/products/20s-ginsenoside-rg3.html

$$$$
S9040 Maslinic acid.cdx
csChFnd80/12052509052D

 37 41  0  0  0  0  0  0  0  0999 V2000
    6.0710    3.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2863    4.0294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8803    4.0294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0710    1.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1251    4.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2863    5.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160    3.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3009    2.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    3.3308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8803    5.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160    6.1056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0710    6.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    4.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    1.9336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4401    4.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    4.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    5.4070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5160    7.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    3.3308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9563    6.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8630    4.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    8.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    1.9336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1437    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9563    7.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1124    5.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7547    3.1635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0178    9.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4299    9.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9149    2.5338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5703    4.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6159    0.3642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  6  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 35  1  6  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 36  1  1  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 37  1  6  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  1  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  6  0  0  0
 21 25  1  0  0  0  0
 22 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  2  0  0  0  0
 24 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 29  1  0  0  0  0
 25 34  1  1  0  0  0
M  END
>  <Mol_ID> (802)
806

>  <Formula> (802)
C30H48O4

>  <MolWeight> (802)
472.69972

>  <Cat> (802)
S9040

>  <Name> (802)
Maslinic acid

>  <Synonyms> (802)
Crategolic Acid, 2¦Á-Hydroxyoleanoic Acid

>  <Target> (802)
NF-¦ÊB

>  <Form> (802)
free base

>  <CAS> (802)
4373-41-5

>  <URL> (802)
https://www.selleckchem.com/products/maslinic-acid.html

$$$$
S9357 Phenylacetaldehyde.cdx
csChFnd80/12052509052D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (803)
807

>  <Formula> (803)
C8H8O

>  <MolWeight> (803)
120.14852

>  <Cat> (803)
S9357

>  <Name> (803)
Phenylacetaldehyde

>  <Synonyms> (803)
Hyacinthin, Phenylethanal

>  <Target> (803)
Others

>  <Form> (803)
free base

>  <CAS> (803)
122-78-1

>  <URL> (803)
https://www.selleckchem.com/products/phenylacetaldehyde.html

$$$$
S9341 3,4-Dimethoxycinnamic acid.cdx
csChFnd80/12052509052D

 15 15  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    3.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  7 12  1  0  0  0  0
 14 15  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (804)
808

>  <Formula> (804)
C11H12O4

>  <MolWeight> (804)
208.21058

>  <Cat> (804)
S9341

>  <Name> (804)
3,4-Dimethoxycinnamic acid

>  <Synonyms> (804)
Caffeic acid dimethyl ether

>  <Target> (804)
Anti-infection

>  <Form> (804)
free base

>  <CAS> (804)
2316-26-9

>  <URL> (804)
https://www.selleckchem.com/products/3-4-dimethoxycinnamic-acid.html

$$$$
S9349 D-(+)-Raffinose pentahydrate.cdx
csChFnd80/12052509052D

 39 36  0  0  0  0  0  0  0  0999 V2000
   10.8472    5.6540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8604    4.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5129    6.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1616    5.5217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4549    5.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6575    3.5443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7196    7.7227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7410    6.8376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8731    4.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6054    6.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4563    4.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6658    2.1214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8386    9.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1068    7.1453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755    3.5359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4646    1.3999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8848    1.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1061    9.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    4.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4778    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8545    3.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    1.4059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    4.2048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6195    5.6028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    3.4969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3987    6.2577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2078    4.1889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4425    2.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    5.5628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3855    7.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    3.4775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617    8.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365   11.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365   11.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365   10.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365   10.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8365   10.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  6  2  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  6  0  0  0
  7  8  1  0  0  0  0
  8 14  1  1  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  6  0  0  0
 13 18  1  0  0  0  0
 15 19  1  1  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  6  0  0  0
 24 22  1  6  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
 27 31  1  1  0  0  0
 28 32  1  1  0  0  0
 28 30  1  0  0  0  0
 30 33  1  1  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (805)
809

>  <Formula> (805)
C18H42O21

>  <MolWeight> (805)
594.51348

>  <Cat> (805)
S9349

>  <Name> (805)
D-(+)-Raffinose pentahydrate

>  <Target> (805)
Others

>  <Form> (805)
free base

>  <CAS> (805)
17629-30-0

>  <URL> (805)
https://www.selleckchem.com/products/d-r-affinose-pentahydrate.html

$$$$
S9351 2'-Deoxyadenosine monohydrate.cdx
csChFnd80/12052509052D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.8967    5.3793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2282    5.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    4.0479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0738    6.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2282    7.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4406    5.1120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.6152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    2.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967    7.6446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4406    7.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6531    5.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.2152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4641    1.7826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6531    7.2120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4406    9.3120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967    0.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3186    2.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  1  0  0  0
 12 13  1  0  0  0  0
 13 17  1  6  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (806)
810

>  <Formula> (806)
C10H15N5O4

>  <MolWeight> (806)
269.2572

>  <Cat> (806)
S9351

>  <Name> (806)
2'-Deoxyadenosine monohydrate

>  <Target> (806)
Others

>  <Form> (806)
free base

>  <CAS> (806)
16373-93-6

>  <URL> (806)
https://www.selleckchem.com/products/2-deoxyadenosine-monohydrate.html

$$$$
S9373 Neryl acetate.cdx
csChFnd80/12052509052D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.0639    2.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673    4.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    2.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    0.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    2.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6960    0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    4.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
>  <Mol_ID> (807)
811

>  <Formula> (807)
C12H20O2

>  <MolWeight> (807)
196.286

>  <Cat> (807)
S9373

>  <Name> (807)
Neryl acetate

>  <Synonyms> (807)
Nerol acetate, Acetic acid neryl ester, cis-Geranyl acetate

>  <Target> (807)
Others

>  <Form> (807)
free base

>  <CAS> (807)
141-12-8

>  <URL> (807)
https://www.selleckchem.com/products/neryl-acetate.html

$$$$
S9375 2'-Hydroxyacetophenone.cdx
csChFnd80/12052509052D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  2 10  1  0  0  0  0
M  END
>  <Mol_ID> (808)
812

>  <Formula> (808)
C8H8O2

>  <MolWeight> (808)
136.14792

>  <Cat> (808)
S9375

>  <Name> (808)
2'-Hydroxyacetophenone

>  <Target> (808)
Others

>  <Form> (808)
free base

>  <CAS> (808)
118-93-4

>  <URL> (808)
https://www.selleckchem.com/products/hydroxyacetophenone.html

$$$$
S9376 Benzylacetone.cdx
csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4385    2.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    2.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8591    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    2.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471    2.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2838    2.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471    4.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (809)
813

>  <Formula> (809)
C10H12O

>  <MolWeight> (809)
148.20168

>  <Cat> (809)
S9376

>  <Name> (809)
Benzylacetone

>  <Synonyms> (809)
4-Phenyl-2-butanone, Methyl 2-phenylethyl ketone

>  <Target> (809)
Tyrosinase

>  <Form> (809)
free base

>  <CAS> (809)
2550-26-7

>  <URL> (809)
https://www.selleckchem.com/products/benzylacetone.html

$$$$
S9377 Eugenyl acetate.cdx
csChFnd80/12052509052D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6461    2.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    2.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0441    2.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464    0.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466    4.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0441    4.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    4.1944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5059    4.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7123    4.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (810)
814

>  <Formula> (810)
C12H14O3

>  <MolWeight> (810)
206.23776

>  <Cat> (810)
S9377

>  <Name> (810)
Eugenyl acetate

>  <Target> (810)
Bacterial

>  <Form> (810)
free base

>  <CAS> (810)
93-28-7

>  <URL> (810)
https://www.selleckchem.com/products/eugenyl-acetate.html

$$$$
S9379 Dihydrocoumarin.cdx
csChFnd80/12052509052D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.4327    0.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    2.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    2.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (811)
815

>  <Formula> (811)
C9H8O2

>  <MolWeight> (811)
148.15862

>  <Cat> (811)
S9379

>  <Name> (811)
Dihydrocoumarin

>  <Target> (811)
Others

>  <Form> (811)
free base

>  <CAS> (811)
119-84-6

>  <URL> (811)
https://www.selleckchem.com/products/dihydrocoumarin.html

$$$$
S9381 5-Methyl furfural.cdx
csChFnd80/12052509052D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6094    1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4703    0.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892    3.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9387    1.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386    1.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2229    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9287    2.3608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  6  2  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (812)
816

>  <Formula> (812)
C6H6O2

>  <MolWeight> (812)
110.11064

>  <Cat> (812)
S9381

>  <Name> (812)
5-Methyl furfural

>  <Target> (812)
Others

>  <Form> (812)
free base

>  <CAS> (812)
620-02-0

>  <URL> (812)
https://www.selleckchem.com/products/5-methyl-furfural.html

$$$$
S9331 7-Hydroxy-4-methyl-8-nitrocoumarin.cdx
csChFnd80/12052509052D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (813)
817

>  <Formula> (813)
C10H7NO5

>  <MolWeight> (813)
221.16628

>  <Cat> (813)
S9331

>  <Name> (813)
7-Hydroxy-4-methyl-8-nitrocoumarin

>  <Target> (813)
Casein Kinase

>  <Form> (813)
free base

>  <CAS> (813)
19037-69-5

>  <URL> (813)
https://www.selleckchem.com/products/7-hydroxy-4-methyl-8-nitrocoumarin.html

$$$$
S9363 Coumarin 151.cdx
csChFnd80/12052509052D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497    4.2000    0.0000 F   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
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
M  END
>  <Mol_ID> (814)
818

>  <Formula> (814)
C10H6F3NO2

>  <MolWeight> (814)
229.1553496

>  <Cat> (814)
S9363

>  <Name> (814)
Coumarin 151

>  <Synonyms> (814)
7-Amino-4-(trifluoromethyl)coumarin

>  <Target> (814)
Others

>  <Form> (814)
free base

>  <CAS> (814)
53518-15-3

>  <URL> (814)
https://www.selleckchem.com/products/coumarin-151.html

$$$$
S9372 Ethyl palmitate.cdx
csChFnd80/12052509052D

 20 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (815)
819

>  <Formula> (815)
C18H36O2

>  <MolWeight> (815)
284.47724

>  <Cat> (815)
S9372

>  <Name> (815)
Ethyl palmitate

>  <Synonyms> (815)
Ethyl hexadecanoate, Palmitic acid ethyl ester

>  <Target> (815)
Others

>  <Form> (815)
free base

>  <CAS> (815)
628-97-7

>  <URL> (815)
https://www.selleckchem.com/products/ethyl-palmitate.html

$$$$
S9380 5,7-Dihydroxy-4-methylcoumarin.cdx
csChFnd80/12052509052D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6359    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8309    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    2.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8309    2.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0429    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    4.1762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0429    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8309    4.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2617    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 14  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (816)
820

>  <Formula> (816)
C10H8O4

>  <MolWeight> (816)
192.16812

>  <Cat> (816)
S9380

>  <Name> (816)
5,7-Dihydroxy-4-methylcoumarin

>  <Target> (816)
Others

>  <Form> (816)
free base

>  <CAS> (816)
2107-76-8

>  <URL> (816)
https://www.selleckchem.com/products/dihydroxy-4-methylcoumarin.html

$$$$
S9382 Thymine.cdx
csChFnd80/12052509052D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    2.1074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    4.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996    0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    0.0148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (817)
821

>  <Formula> (817)
C5H6N2O2

>  <MolWeight> (817)
126.11334

>  <Cat> (817)
S9382

>  <Name> (817)
Thymine

>  <Synonyms> (817)
5-methyluracil

>  <Target> (817)
DNA/RNA Synthesis

>  <Form> (817)
free base

>  <CAS> (817)
65-71-4

>  <URL> (817)
https://www.selleckchem.com/products/thymine.html

$$$$
S9383 Methyl palmitate.cdx
csChFnd80/12052509052D

 19 18  0  0  0  0  0  0  0  0999 V2000
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    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
   15.7617    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
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 O   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
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (818)
822

>  <Formula> (818)
C17H34O2

>  <MolWeight> (818)
270.45066

>  <Cat> (818)
S9383

>  <Name> (818)
Methyl palmitate

>  <Synonyms> (818)
Methyl hexadecanoate, Palmitic acid methyl ester

>  <Target> (818)
Others

>  <Form> (818)
free base

>  <CAS> (818)
112-39-0

>  <URL> (818)
https://www.selleckchem.com/products/methyl-palmitate.html

$$$$

csChFnd80/12052509052D

 31 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.5098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4250    5.2099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6374    3.1099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4250    2.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    0.8941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    6.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    4.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1814    7.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    5.9096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162    4.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9744    3.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.5098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8499    3.8098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    5.9099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7793    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472    2.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0371    1.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3894    1.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3794    0.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6137    3.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6141    8.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9836    8.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4163    9.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7858   10.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  4  3  1  0  0  0  0
  1  5  1  0  0  0  0
  5  4  2  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  6  1  0  0  0  0
  2  9  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 13  1  0  0  0  0
  1 16  1  1  0  0  0
  3 17  1  1  0  0  0
  3 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 12  1  0  0  0  0
 18 19  1  1  0  0  0
  2 20  1  1  0  0  0
  1 21  1  0  0  0  0
  6 22  2  0  0  0  0
  7 23  2  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
 13 27  2  0  0  0  0
 14 28  2  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
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (819)
823

>  <Formula> (819)
C24H28O4

>  <MolWeight> (819)
380.47672

>  <Cat> (819)
S9201

>  <Name> (819)
Levistilide A

>  <Synonyms> (819)
Diligustilide

>  <Target> (819)
P-gp

>  <Form> (819)
Free Base

>  <CAS> (819)
88182-33-6

>  <URL> (819)
http://www.selleckchem.com/products/levistilide-a.html

$$$$

csChFnd80/12052509052D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6325    3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365    4.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    2.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367    4.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365    5.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569    3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365    1.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367    1.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569    6.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203    6.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569    2.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    2.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569    7.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203    7.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2691    1.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365    8.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (820)
824

>  <Formula> (820)
C15H10O4

>  <MolWeight> (820)
254.2375

>  <Cat> (820)
S9356

>  <Name> (820)
7,8-Dihydroxy-4-phenylcoumarin

>  <Synonyms> (820)
N/A

>  <Target> (820)
Others

>  <Form> (820)
Free Base

>  <CAS> (820)
842-01-3

>  <URL> (820)
http://www.selleckchem.com/products/7-8-dihydroxy-4-phenylcoumarin.html

$$$$

csChFnd80/12052509052D

 11 13  0  0  0  0  0  0  0  0999 V2000
    2.0900    3.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8607    2.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806    1.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2774    2.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    4.4261    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.8735    1.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645    0.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2904    1.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2389    0.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (821)
825

>  <Formula> (821)
C10H15I

>  <MolWeight> (821)
262.13057

>  <Cat> (821)
S9371

>  <Name> (821)
1-Iodoadamantane

>  <Synonyms> (821)
Adamantyl iodide

>  <Target> (821)
Others

>  <Form> (821)
Free Base

>  <CAS> (821)
768-93-4

>  <URL> (821)
http://www.selleckchem.com/products/1-iodoadamantane.html

$$$$

csChFnd80/12052509052D

 23 23  0  0  0  0  0  0  0  0999 V2000
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    3.6374    3.5476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    3.5008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6369    2.1251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2306    2.0846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0276    1.3776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0954    2.1571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    6.3054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.4814    6.3213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  5  1  0  0  0  0
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  4  7  1  1  0  0  0
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  5  9  1  6  0  0  0
  6 10  1  6  0  0  0
  6  8  1  0  0  0  0
  8 11  1  1  0  0  0
  9 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  6  0  0  0
 15 16  1  0  0  0  0
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 16 18  1  0  0  0  0
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 14 20  1  0  0  0  0
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 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (822)
826

>  <Formula> (822)
C12H22O11

>  <MolWeight> (822)
342.29648

>  <Cat> (822)
S9448

>  <Name> (822)
D-(+)-Turanose

>  <Synonyms> (822)
N/A

>  <Target> (822)
Others

>  <Form> (822)
Free Base

>  <CAS> (822)
547-25-1

>  <URL> (822)
http://www.selleckchem.com/products/d-turanose.html

$$$$

csChFnd80/12052509052D

 13 12  0  0  0  0  0  0  0  0999 V2000
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    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
    9.6995    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
   10.9119    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
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
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  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
M  END
>  <Mol_ID> (823)
827

>  <Formula> (823)
C11H20O2

>  <MolWeight> (823)
184.2753

>  <Cat> (823)
S9452

>  <Name> (823)
10-Undecenoic acid

>  <Synonyms> (823)
N/A

>  <Target> (823)
Others

>  <Form> (823)
Free Base

>  <CAS> (823)
112-38-9

>  <URL> (823)
http://www.selleckchem.com/products/10-undecenoic-acid.html

$$$$

csChFnd80/12052509052D

 13 12  0  0  0  0  0  0  0  0999 V2000
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    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
    9.6995    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
   10.9119    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
   12.1244    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
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (824)
828

>  <Formula> (824)
C11H22O2

>  <MolWeight> (824)
186.29118

>  <Cat> (824)
S9454

>  <Name> (824)
Undecanoic acid

>  <Synonyms> (824)
Undecylic acid

>  <Target> (824)
Others

>  <Form> (824)
Free Base

>  <CAS> (824)
112-37-8

>  <URL> (824)
http://www.selleckchem.com/products/undecanoic-acid.html

$$$$

csChFnd80/12052509052D

 44 48  0  0  0  0  0  0  0  0999 V2000
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    2.4248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4248    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9118   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0621    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5491    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    5.6000    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
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 18 19  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
  1 12  1  0  0  0  0
  7 21  1  0  0  0  0
  5 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  6  0  0  0
 35 38  1  1  0  0  0
 34 39  1  6  0  0  0
 33 40  1  6  0  0  0
 32 30  1  1  0  0  0
 26 30  1  6  0  0  0
 41 42  1  0  0  0  0
 29 41  1  1  0  0  0
 28 43  1  6  0  0  0
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M  END
>  <Mol_ID> (825)
829

>  <Formula> (825)
C28H32O16

>  <MolWeight> (825)
624.54408

>  <Cat> (825)
S9455

>  <Name> (825)
Isorhamnetin 3-O-neohesperoside

>  <Synonyms> (825)
N/A

>  <Target> (825)
Others

>  <Form> (825)
Free Base

>  <CAS> (825)
55033-90-4

>  <URL> (825)
http://www.selleckchem.com/products/isorhamnetin-3-o-neohesperoside.html

$$$$

csChFnd80/12052509052D

 29 31  0  0  0  0  0  0  0  0999 V2000
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    4.8497    3.8641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    8.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
 10 11  1  0  0  0  0
  2  9  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  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 20  1  0  0  0  0
 14 18  1  0  0  0  0
 12  1  1  1  0  0  0
 20 21  1  6  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  1  0  0  0
 14 26  1  1  0  0  0
 13 27  1  1  0  0  0
  7 28  1  6  0  0  0
 18 29  1  1  0  0  0
M  END
>  <Mol_ID> (826)
830

>  <Formula> (826)
C17H26O11

>  <MolWeight> (826)
406.38174

>  <Cat> (826)
S9474

>  <Name> (826)
Acetylharpagide

>  <Synonyms> (826)
N/A

>  <Target> (826)
Immunology & Inflammation related

>  <Form> (826)
Free Base

>  <CAS> (826)
6926-14-3

>  <URL> (826)
http://www.selleckchem.com/products/acetylharpagide.html

$$$$

csChFnd80/12052509052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6335    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    2.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0511    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2604    2.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4693    2.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2604    4.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (827)
831

>  <Formula> (827)
C10H12O2

>  <MolWeight> (827)
164.20108

>  <Cat> (827)
S9480

>  <Name> (827)
Raspberry Ketone

>  <Synonyms> (827)
p-Hydroxybenzyl acetone, Frambinone, Oxyphenylon, Rheosmin, Rasketone

>  <Target> (827)
PPAR

>  <Form> (827)
Free Base

>  <CAS> (827)
5471-51-2

>  <URL> (827)
http://www.selleckchem.com/products/raspberry-ketone.html

$$$$

csChFnd80/12052509052D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6511   12.1583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455   11.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7345   10.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204    9.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6917   11.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1651   12.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    8.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204    7.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    6.3025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0409    5.6026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0409    4.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8303    3.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6225    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4213    3.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4237    6.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    5.6071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2533    6.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    7.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    1.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6225    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6225    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837    6.9852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 13 18  1  0  0  0  0
 10 19  1  6  0  0  0
  9 20  1  6  0  0  0
 21 22  1  0  0  0  0
 14 21  1  0  0  0  0
 16 23  1  1  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 25 26  1  0  0  0  0
 24 25  1  0  0  0  0
 13 24  1  6  0  0  0
  9  8  1  1  0  0  0
  4  7  1  0  0  0  0
 18 29  1  1  0  0  0
M  END
>  <Mol_ID> (828)
832

>  <Formula> (828)
C22H32O6

>  <MolWeight> (828)
392.48588

>  <Cat> (828)
S9481

>  <Name> (828)
Blinin

>  <Synonyms> (828)
N/A

>  <Target> (828)
Others

>  <Form> (828)
Free Base

>  <CAS> (828)
125675-09-4

>  <URL> (828)
http://www.selleckchem.com/products/blinin.html

$$$$

csChFnd80/12052509052D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4291    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538    2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    2.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    4.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787    2.1019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (829)
833

>  <Formula> (829)
C10H10O2

>  <MolWeight> (829)
162.1852

>  <Cat> (829)
S9482

>  <Name> (829)
2-methoxycinnamaldehyde

>  <Synonyms> (829)
O-methoxycinnamaldehyde

>  <Target> (829)
Others

>  <Form> (829)
Free Base

>  <CAS> (829)
1504-74-1

>  <URL> (829)
http://www.selleckchem.com/products/2-methoxycinnamaldehyde.html

$$$$

csChFnd80/12052509052D

 31 33  0  0  0  0  0  0  0  0999 V2000
    4.8549    6.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549    4.9030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0678    7.0030    0.0000 C   0  0  0  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
    3.6216    7.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954    6.3069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    6.3128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5004    7.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674    4.2030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
  5  1  2  0  0  0  0
  4  2  1  0  0  0  0
  2 12  1  1  0  0  0
  9  3  1  0  0  0  0
 14  3  2  0  0  0  0
  4  8  1  1  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 18  5  1  0  0  0  0
  6  7  1  0  0  0  0
 25  6  1  0  0  0  0
 26  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 16 10  1  0  0  0  0
 19 10  2  0  0  0  0
 21 11  2  0  0  0  0
 17 11  1  0  0  0  0
 13 12  1  0  0  0  0
 20 13  2  0  0  0  0
 24 13  1  0  0  0  0
 15 14  1  0  0  0  0
 14 22  1  0  0  0  0
 17 15  2  0  0  0  0
 23 16  2  0  0  0  0
 27 16  1  0  0  0  0
 22 18  2  0  0  0  0
 29 23  1  0  0  0  0
 28 24  1  0  0  0  0
 30 28  1  0  0  0  0
 31 28  1  0  0  0  0
M  END
>  <Mol_ID> (830)
834

>  <Formula> (830)
C24H28O7

>  <MolWeight> (830)
428.47492

>  <Cat> (830)
S9487

>  <Name> (830)
Praeruptorin C

>  <Synonyms> (830)
N/A

>  <Target> (830)
Others

>  <Form> (830)
Free Base

>  <CAS> (830)
72463-77-5

>  <URL> (830)
http://www.selleckchem.com/products/praeruptorin-c.html

$$$$

csChFnd80/12052509052D

 28 28  0  0  0  0  0  0  0  0999 V2000
    4.8545    6.3021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8527    4.8945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6387    4.1990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4248    4.8945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4230    6.3021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0669    7.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1304    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9180    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3429    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7056    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812    6.3010    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.5553    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    7.0005    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   15.7675    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4931    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9179    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4931    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9801    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7055    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7055    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  1  7  1  1  0  0  0
  3  2  1  0  0  0  0
  2 16  1  6  0  0  0
  3 17  1  1  0  0  0
  3  5  1  0  0  0  0
  6  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  6  0  0  0
  6 21  1  1  0  0  0
 12  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10  8  3  0  0  0  0
  9 11  3  0  0  0  0
 13 10  1  0  0  0  0
 11 15  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 18 13  2  0  0  0  0
 19 14  2  0  0  0  0
 22 15  1  0  0  0  0
 26 18  1  0  0  0  0
 25 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 27  1  0  0  0  0
 28 25  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (831)
835

>  <Formula> (831)
C20H28O8

>  <MolWeight> (831)
396.43152

>  <Cat> (831)
S9488

>  <Name> (831)
Lobetyolin

>  <Synonyms> (831)
N/A

>  <Target> (831)
Immunology & Inflammation related

>  <Form> (831)
Free Base

>  <CAS> (831)
129277-38-9

>  <URL> (831)
http://www.selleckchem.com/products/praeruptorin-d.html

$$$$

csChFnd80/12052509052D

 39 43  0  0  0  0  0  0  0  0999 V2000
    7.3036    6.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0761    4.1095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2811    4.8149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6420    4.1097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4316    2.0008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5086    6.9094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7159    6.1991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6466    2.7037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0805    2.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    1.9992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2163    2.6977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9435    5.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5236    8.3107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2131    4.0878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5080    4.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620    6.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7309    4.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9390    6.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1644    6.2163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7287    9.0159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9420    8.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732    0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437    1.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9617    5.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    5.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8545    0.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3882    3.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9444    4.1094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059    4.7983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3822    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3103    9.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7436   10.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5388    5.5121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8839    3.4034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6742    1.3068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9 19  1  0  0  0  0
 10  1  2  0  0  0  0
 11  2  1  0  0  0  0
 12 11  1  0  0  0  0
 13  4  1  0  0  0  0
 14 17  1  0  0  0  0
  7 15  1  1  0  0  0
 16  6  1  0  0  0  0
 17 13  1  0  0  0  0
 18  3  1  0  0  0  0
 19 10  1  0  0  0  0
 20  7  1  0  0  0  0
 21  7  1  0  0  0  0
 22 15  2  0  0  0  0
 23 16  1  0  0  0  0
 24 23  1  0  0  0  0
 25  5  1  0  0  0  0
  5 26  1  1  0  0  0
  2 27  1  1  0  0  0
  4 28  1  1  0  0  0
 12 29  1  1  0  0  0
 14 30  1  1  0  0  0
  3 31  1  6  0  0  0
 32 15  1  0  0  0  0
 17 33  1  6  0  0  0
 34 25  1  0  0  0  0
 16 35  1  1  0  0  0
 23 36  1  6  0  0  0
  2  9  1  0  0  0  0
 20 18  1  0  0  0  0
 24 21  1  0  0  0  0
 12  8  1  0  0  0  0
 14  5  1  0  0  0  0
  6 37  1  1  0  0  0
  2  3  1  0  0  0  0
  9 38  1  6  0  0  0
  3  1  1  0  0  0  0
  8 39  1  6  0  0  0
M  END
>  <Mol_ID> (832)
836

>  <Formula> (832)
C30H48O6

>  <MolWeight> (832)
504.69852

>  <Cat> (832)
S9502

>  <Name> (832)
Madecassic acid

>  <Synonyms> (832)
Brahmic acid

>  <Target> (832)
COX,Immunology & Inflammation related,Interleukins,NF-¦ÊB,NOS,TNF-alpha

>  <Form> (832)
Free Base

>  <CAS> (832)
18449-41-7

>  <URL> (832)
http://www.selleckchem.com/products/madecassic-acid.html

$$$$

csChFnd80/12052509052D

 36 40  0  0  0  0  0  0  0  0999 V2000
    7.2960    4.0995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2960    5.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    3.4134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6299    3.4134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7159    5.5263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5059    6.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8399    4.1176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6299    2.0047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4199    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    6.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5466    4.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5059    3.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    2.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    5.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9259    6.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5059    7.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7159    8.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    3.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0049    3.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2960    2.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9371    4.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    4.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    4.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3119    9.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1740    9.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4878    4.8219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    0.6503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    2.7451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
 12  1  1  0  0  0  0
  1 26  1  6  0  0  0
  6  2  1  0  0  0  0
 10  2  2  0  0  0  0
  7  3  1  0  0  0  0
 13  3  1  0  0  0  0
  3 28  1  1  0  0  0
  4  7  1  0  0  0  0
 17  4  1  0  0  0  0
  4 29  1  1  0  0  0
  4  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 11  1  1  0  0  0
 19  5  1  0  0  0  0
  5  6  1  0  0  0  0
 20  6  1  0  0  0  0
  6 34  1  1  0  0  0
 14  7  1  0  0  0  0
  7 36  1  6  0  0  0
  8 18  1  0  0  0  0
  9  8  1  0  0  0  0
  8 35  1  6  0  0  0
 16  9  1  0  0  0  0
 30  9  1  0  0  0  0
 31  9  1  0  0  0  0
 14 10  1  0  0  0  0
 23 11  2  0  0  0  0
 27 11  1  0  0  0  0
 15 12  1  0  0  0  0
 18 13  1  0  0  0  0
 24 16  2  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 25 19  1  0  0  0  0
 21 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33 21  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
>  <Mol_ID> (833)
837

>  <Formula> (833)
C30H46O3

>  <MolWeight> (833)
454.68444

>  <Cat> (833)
S9505

>  <Name> (833)
Oleanonic Acid

>  <Synonyms> (833)
3-Ketooleanolic Acid, 3-Oxooleanolic acid

>  <Target> (833)
Others

>  <Form> (833)
Free Base

>  <CAS> (833)
17990-42-0

>  <URL> (833)
http://www.selleckchem.com/products/oleanonic-acid.html

$$$$

csChFnd80/12052509052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0044    2.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    2.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    2.7963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8501    4.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2512    2.7849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  2 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (834)
838

>  <Formula> (834)
C8H11NO3

>  <MolWeight> (834)
169.17784

>  <Cat> (834)
S9507

>  <Name> (834)
(?)-Norepinephrine

>  <Synonyms> (834)
Arterenol, Levarterenol, L-Noradrenaline

>  <Target> (834)
Adrenergic Receptor

>  <Form> (834)
Free Base

>  <CAS> (834)
51-41-2

>  <URL> (834)
http://www.selleckchem.com/products/norepinephrine.html

$$$$

csChFnd80/12052509052D

 68 71  0  0  0  0  0  0  0  0999 V2000
    3.6263    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2736    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4730    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6864    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8999    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1063    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3127    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5262    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7326    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9530    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    9.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6864    9.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1665    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3658    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5722    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7857    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9990    7.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    9.7924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199   13.9899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9990    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4189    6.2931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531   11.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666   12.5931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4800   11.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1594    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
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  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
  2 13  1  0  0  0  0
  6 14  1  0  0  0  0
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M  END
>  <Mol_ID> (835)
839

>  <Formula> (835)
C44H64O24

>  <MolWeight> (835)
976.96456

>  <Cat> (835)
S9511

>  <Name> (835)
Crocin I

>  <Synonyms> (835)
N/A

>  <Target> (835)
Others

>  <Form> (835)
Free Base

>  <CAS> (835)
94238-00-3

>  <URL> (835)
http://www.selleckchem.com/products/crocin-i.html

$$$$

csChFnd80/12052509052D

 16 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (836)
840

>  <Formula> (836)
C12H8O4

>  <MolWeight> (836)
216.18952

>  <Cat> (836)
S9557

>  <Name> (836)
Isobergapten

>  <Synonyms> (836)
N/A

>  <Target> (836)
Others

>  <Form> (836)
Free Base

>  <CAS> (836)
482-48-4

>  <URL> (836)
https://www.selleckchem.com/products/isobergapten.html

$$$$

csChFnd80/12052509052D

 37 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (837)
841

>  <Formula> (837)
C30H48O4

>  <MolWeight> (837)
472.69972

>  <Cat> (837)
S9562

>  <Name> (837)
Pomolic acid

>  <Synonyms> (837)
N/A

>  <Target> (837)
Apoptosis related

>  <Form> (837)
Free Base

>  <CAS> (837)
13849-91-7

>  <URL> (837)
http://www.selleckchem.com/products/pomolic-acid.html

$$$$

csChFnd80/12052509052D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (838)
842

>  <Formula> (838)
C9H8O3

>  <MolWeight> (838)
164.15802

>  <Cat> (838)
S9564

>  <Name> (838)
p-Hydroxy-cinnamic Acid

>  <Synonyms> (838)
N/A

>  <Target> (838)
Anti-infection

>  <Form> (838)
Free Base

>  <CAS> (838)
7400-08-0

>  <URL> (838)
http://www.selleck.cn/products/hydroxy-cinnamic-acid.html

$$$$

csChFnd80/12052509052D

 11 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (839)
843

>  <Formula> (839)
C10H16O

>  <MolWeight> (839)
152.23344

>  <Cat> (839)
S5934

>  <Name> (839)
(-)-Fenchone

>  <Synonyms> (839)
N/A

>  <Target> (839)
Others

>  <Form> (839)
Free Base

>  <CAS> (839)
7787-20-4

>  <URL> (839)
http://www.selleck.cn/products/fenchone.html

$$$$

csChFnd80/12052509052D

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M  END
>  <Mol_ID> (840)
845

>  <Formula> (840)
C42H72O13

>  <MolWeight> (840)
785.01328

>  <Cat> (840)
S9044

>  <Name> (840)
Ginsenoside F2

>  <Synonyms> (840)
N/A

>  <Target> (840)
Others

>  <Form> (840)
Free Base

>  <CAS> (840)
62025-49-4

>  <URL> (840)
http://www.selleck.cn/products/ginsenoside-f2.html

$$$$

csChFnd80/12052509052D

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M  END
>  <Mol_ID> (841)
846

>  <Formula> (841)
C42H66O14

>  <MolWeight> (841)
794.96504

>  <Cat> (841)
S9116

>  <Name> (841)
Chikusetsusaponin IVa

>  <Synonyms> (841)
Calenduloside F

>  <Target> (841)
AMPK,Immunology & Inflammation related

>  <Form> (841)
Free Base

>  <CAS> (841)
51415-02-2

>  <URL> (841)
http://www.selleck.cn/products/chikusetsusaponin-iva.html

$$$$

csChFnd80/12052509052D

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M  END
>  <Mol_ID> (842)
847

>  <Formula> (842)
C42H72O13

>  <MolWeight> (842)
785.01328

>  <Cat> (842)
S9117

>  <Name> (842)
(20S)Ginsenoside Rg2

>  <Synonyms> (842)
N/A

>  <Target> (842)
Others

>  <Form> (842)
Free Base

>  <CAS> (842)
52286-74-5

>  <URL> (842)
http://www.selleck.cn/products/20s-ginsenoside-rg2.html

$$$$

csChFnd80/12052509052D

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M  END
>  <Mol_ID> (843)
848

>  <Formula> (843)
C48H28O30

>  <MolWeight> (843)
1084.71792

>  <Cat> (843)
S9131

>  <Name> (843)
Punicalagin

>  <Synonyms> (843)
N/A

>  <Target> (843)
Anti-infection,Immunology & Inflammation related

>  <Form> (843)
Free Base

>  <CAS> (843)
65995-63-3

>  <URL> (843)
http://www.selleck.cn/products/punicalagin.html

$$$$

csChFnd80/12052509052D

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 31 33  1  0  0  0  0
 33 36  1  6  0  0  0
 34 37  1  0  0  0  0
 40 41  1  0  0  0  0
 40 45  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 46  1  1  0  0  0
 43 44  1  0  0  0  0
 43 48  1  6  0  0  0
 44 45  1  0  0  0  0
 44 49  1  1  0  0  0
 45 50  1  6  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Mol_ID> (844)
849

>  <Formula> (844)
C32H42O16

>  <MolWeight> (844)
682.66628

>  <Cat> (844)
S9215

>  <Name> (844)
Pinoresinol diglucoside

>  <Synonyms> (844)
N/A

>  <Target> (844)
Others

>  <Form> (844)
Free Base

>  <CAS> (844)
63902-38-5

>  <URL> (844)
http://www.selleck.cn/products/pinoresinol-diglucoside.html

$$$$

csChFnd80/12052509052D

 42 46  0  0  0  0  0  0  0  0999 V2000
    9.6992    8.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    9.7996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6370   10.4996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    3.4996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9115    7.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    9.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    9.7996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2128    2.0996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4247    4.1999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8495    8.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115   10.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    8.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    7.6998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4867    7.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    1.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1238    8.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    9.7996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6377    2.1002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2743    9.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867   10.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618   10.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    8.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    5.5997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3363   10.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    6.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    6.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370   11.8996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122   10.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    1.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5487    9.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3363   11.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    7.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    6.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7612   11.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7612   10.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5488   12.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9737   12.5995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1859   11.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 22  1  6  0  0  0
  3  2  1  0  0  0  0
  4  9  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9 24  1  6  0  0  0
 10  2  1  0  0  0  0
 11  6  1  0  0  0  0
 12 14  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15  1  1  0  0  0  0
 16 19  1  0  0  0  0
 17  5  1  0  0  0  0
 18 11  1  0  0  0  0
 19 13  1  0  0  0  0
 20 23  1  0  0  0  0
 21  6  1  0  0  0  0
 22 20  1  0  0  0  0
 23 15  2  0  0  0  0
 24 26  1  0  0  0  0
 18 25  1  6  0  0  0
 14 26  1  6  0  0  0
 27  5  2  0  0  0  0
  3 28  1  1  0  0  0
  4 29  1  1  0  0  0
  7 30  1  6  0  0  0
  8 31  1  1  0  0  0
 32 25  1  0  0  0  0
 33 25  2  0  0  0  0
 12 34  1  1  0  0  0
 35 15  1  0  0  0  0
 16 36  1  6  0  0  0
 37 39  2  0  0  0  0
 38 32  2  0  0  0  0
 39 33  1  0  0  0  0
 40 37  1  0  0  0  0
 19 41  1  1  0  0  0
 42 40  1  0  0  0  0
 21 20  2  0  0  0  0
 17 18  1  0  0  0  0
 37 38  1  0  0  0  0
 12  7  1  0  0  0  0
 16  8  1  0  0  0  0
M  END
>  <Mol_ID> (845)
850

>  <Formula> (845)
C28H34O14

>  <MolWeight> (845)
594.56116

>  <Cat> (845)
S9235

>  <Name> (845)
Didymin

>  <Synonyms> (845)
Neoponcirin, Isosakuranetin-7-O-rutinoside

>  <Target> (845)
p53

>  <Form> (845)
Free Base

>  <CAS> (845)
14259-47-3

>  <URL> (845)
http://www.selleck.cn/products/didymin.html

$$$$

csChFnd80/12052509052D

 42 46  0  0  0  0  0  0  0  0999 V2000
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4249    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  1  0  0  0  0
 15 18  1  0  0  0  0
  1 12  1  0  0  0  0
 10 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  1  0  0  0
 31 32  1  0  0  0  0
 22 30  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  6  0  0  0
 33 41  1  0  0  0  0
 33 32  1  1  0  0  0
 22 21  1  1  0  0  0
  8 21  1  0  0  0  0
M  END
>  <Mol_ID> (846)
851

>  <Formula> (846)
C28H32O14

>  <MolWeight> (846)
592.54528

>  <Cat> (846)
S9290

>  <Name> (846)
Linarin

>  <Synonyms> (846)
Acaciin, Buddleoside, Acacetin-7-O-rutinoside

>  <Target> (846)
Immunology & Inflammation related

>  <Form> (846)
Free Base

>  <CAS> (846)
480-36-4

>  <URL> (846)
http://www.selleck.cn/products/linarin.html

$$$$

csChFnd80/12052509052D

 20 22  0  0  0  0  0  0  0  0999 V2000
    5.6847    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2692    5.1563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    3.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    4.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7323    2.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2692    2.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    5.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5199    4.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5199    3.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0862    4.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7323    1.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8395    1.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    6.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5301    3.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    5.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684    2.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2800    1.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1311    2.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3 17  2  0  0  0  0
  3 20  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (847)
852

>  <Formula> (847)
C17H15ClN2

>  <MolWeight> (847)
282.7674

>  <Cat> (847)
S6790

>  <Name> (847)
Ellipticine hydrochloride

>  <Synonyms> (847)
NSC 71795 hydrochloride, PZE

>  <Target> (847)
Others,P450 (e.g. CYP17),Topoisomerase

>  <Form> (847)
Hydrochloride

>  <CAS> (847)
5081-48-1

>  <URL> (847)
http://www.selleckchem.com/products/ellipticine-hydrochloride.html

$$$$

csChFnd80/12052509052D

 38 41  0  0  0  0  0  0  0  0999 V2000
   10.4632    1.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8421    0.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7411    1.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5642    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1200    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6028    0.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9821    0.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8795    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3976    2.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0218    2.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1740    4.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6954    5.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3168    5.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4164    4.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8945    3.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2731    3.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9832    2.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6117    2.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1373    3.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0413    5.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0734    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3867    4.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0773    1.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5613    6.3404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4279    4.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525    3.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    4.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    2.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    1.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    2.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    1.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    5.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    4.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    5.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4080    2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  3  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 14 20  2  0  0  0  0
 15 17  2  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 27 34  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 28 35  1  0  0  0  0
 25 26  1  0  0  0  0
 19 25  1  0  0  0  0
  1 17  1  0  0  0  0
 31 38  1  0  0  0  0
M  END
>  <Mol_ID> (848)
853

>  <Formula> (848)
C30H28O8

>  <MolWeight> (848)
516.53852

>  <Cat> (848)
S7862

>  <Name> (848)
Rottlerin

>  <Synonyms> (848)
Mallotoxin, NSC 56346, NSC 94525

>  <Target> (848)
PKC

>  <Form> (848)
Free Base

>  <CAS> (848)
82-08-6

>  <URL> (848)
http://www.selleckchem.com/products/rottlerin.html

$$$$

csChFnd80/12052509052D

 20 20  0  0  0  0  0  0  0  0999 V2000
    9.6997    4.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  2  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (849)
854

>  <Formula> (849)
C16H22O4

>  <MolWeight> (849)
278.34348

>  <Cat> (849)
S0553

>  <Name> (849)
Butyl isobutyl phthalate

>  <Synonyms> (849)
BIP

>  <Target> (849)
Carbohydrate Metabolism

>  <Form> (849)
free base

>  <CAS> (849)
17851-53-5

>  <URL> (849)
http://www.selleckchem.com/products/butyl-isobutyl-phthalate.html

$$$$

csChFnd80/12052509052D

 61 66  0  0  0  0  0  0  0  0999 V2000
    9.3185    6.0773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0816    9.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3042   10.5298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2638    5.5414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5641    9.8954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8627   10.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6171    6.2530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6345    9.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6134   11.0345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6072    4.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3377   10.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8886   11.3269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4408    8.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4667   10.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946    4.1732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3960    6.9858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4810   13.4558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8095    2.0541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   10.8028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9971    2.0843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2667    6.9379    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2836    8.2967    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.2519    7.5802    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6546    7.7453    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0429    6.2266    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.3566    9.1307    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.6471    6.3633    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.6776    8.8118    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0780    9.0383    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8204    6.9401    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8381    8.3555    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2071    9.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8390    5.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4809    5.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0401    6.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4805    9.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4896   11.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9458    9.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5572   10.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6104    4.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4134    8.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8482   12.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2276    7.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8071    4.1687    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.6005    2.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4372   12.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8323   10.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3419   12.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2098    9.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4503   12.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0104    4.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3972    2.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9786    3.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2071    4.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2004    2.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237    8.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0807   10.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3904    0.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9905    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 27  1  0  0  0  0
  2 24  1  0  0  0  0
  2 36  1  0  0  0  0
  3 26  1  0  0  0  0
  3 37  1  0  0  0  0
  4 25  1  0  0  0  0
  5 28  1  0  0  0  0
  5 38  1  0  0  0  0
  6 29  1  0  0  0  0
  6 39  1  0  0  0  0
  7 30  1  0  0  0  0
  7 40  1  0  0  0  0
  8 31  1  0  0  0  0
  8 41  1  0  0  0  0
  9 32  1  0  0  0  0
  9 42  1  0  0  0  0
 10 34  1  0  0  0  0
 10 45  1  0  0  0  0
 11 36  2  0  0  0  0
 12 37  2  0  0  0  0
 13 38  2  0  0  0  0
 14 39  2  0  0  0  0
 15 40  2  0  0  0  0
 16 41  2  0  0  0  0
 17 42  2  0  0  0  0
 18 45  2  0  0  0  0
 19 57  1  0  0  0  0
 19 59  1  0  0  0  0
 20 55  1  0  0  0  0
 20 61  2  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 29  1  0  0  0  0
 22 32  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 25 30  1  0  0  0  0
 25 33  1  0  0  0  0
 26 28  1  0  0  0  0
 27 34  1  0  0  0  0
 27 35  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 36 43  1  0  0  0  0
 37 46  1  0  0  0  0
 38 47  1  0  0  0  0
 39 48  1  0  0  0  0
 40 44  1  0  0  0  0
 41 49  1  0  0  0  0
 42 50  1  0  0  0  0
 44 51  1  0  0  0  0
 44 53  1  0  0  0  0
 45 52  1  0  0  0  0
 49 56  1  0  0  0  0
 49 57  2  0  0  0  0
 51 54  1  0  0  0  0
 52 55  2  0  0  0  0
 52 58  1  0  0  0  0
 54 55  1  0  0  0  0
 56 59  2  0  0  0  0
 58 60  2  0  0  0  0
 60 61  1  0  0  0  0
M  END
>  <Mol_ID> (850)
855

>  <Formula> (850)
C41H47NO19

>  <MolWeight> (850)
857.80718

>  <Cat> (850)
S0973

>  <Name> (850)
Wilforgine

>  <Synonyms> (850)
N/A

>  <Target> (850)
Calcium Channel

>  <Form> (850)
free base

>  <CAS> (850)
37239-47-7

>  <URL> (850)
http://www.selleckchem.com/products/wilforgine.html

$$$$

csChFnd80/12052509052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  6  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (851)
856

>  <Formula> (851)
C10H14O

>  <MolWeight> (851)
150.21756

>  <Cat> (851)
S3205

>  <Name> (851)
Perillaldehyde

>  <Synonyms> (851)
Perilladehyde, Perillal, PAE, PA

>  <Target> (851)
AhR,CCR,Nrf2,ROS

>  <Form> (851)
free base

>  <CAS> (851)
18031-40-8

>  <URL> (851)
http://www.selleckchem.com/products/perillaldehyde.html

$$$$

csChFnd80/12052509052D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (852)
857

>  <Formula> (852)
C7H7NO2

>  <MolWeight> (852)
137.13598

>  <Cat> (852)
S3220

>  <Name> (852)
Trigonelline

>  <Synonyms> (852)
Trigenolline

>  <Target> (852)
Akt,Anti-infection,Microtubule Associated,Phospholipase (e.g. PLA),PI3K

>  <Form> (852)
free base

>  <CAS> (852)
535-83-1

>  <URL> (852)
http://www.selleckchem.com/products/trigonelline.html

$$$$

csChFnd80/12052509052D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    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
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12  2  1  1  0  0  0
  2 14  1  0  0  0  0
  8  3  1  1  0  0  0
  9  4  1  6  0  0  0
 10  5  1  6  0  0  0
  6 13  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  1  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (853)
858

>  <Formula> (853)
C16H22O7

>  <MolWeight> (853)
326.34168

>  <Cat> (853)
S3222

>  <Name> (853)
Raspberry ketone glucoside

>  <Synonyms> (853)
RKG

>  <Target> (853)
ROS

>  <Form> (853)
free base

>  <CAS> (853)
38963-94-9

>  <URL> (853)
http://www.selleckchem.com/products/raspberry-ketone-glucoside.html

$$$$

csChFnd80/12052509052D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4250    5.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    3.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6374    3.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2126    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4250    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  8  2  1  1  0  0  0
  9  3  1  6  0  0  0
 10  4  1  1  0  0  0
 11  5  1  6  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (854)
859

>  <Formula> (854)
C7H14O6

>  <MolWeight> (854)
194.18246

>  <Cat> (854)
S3223

>  <Name> (854)
L-Quebrachitol

>  <Synonyms> (854)
L-QCT

>  <Target> (854)
NF-¦ÊB,RUNX,TGF-beta/Smad,Wnt/beta-catenin

>  <Form> (854)
free base

>  <CAS> (854)
642-38-6

>  <URL> (854)
http://www.selleckchem.com/products/l-quebrachitol.html

$$$$

csChFnd80/12052509052D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372    3.1732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3372    4.5731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0858    2.4246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0858    5.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5496    2.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173    3.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173    4.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5496    5.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7620    3.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372    5.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7620    4.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7996    1.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998    1.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5272    6.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0359    5.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0473    6.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7844    7.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2623    7.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2677    8.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720    6.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  1  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  1  0  0  0
  5  8  1  0  0  0  0
  5 14  1  1  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 13 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (855)
860

>  <Formula> (855)
C20H28O2

>  <MolWeight> (855)
300.43512

>  <Cat> (855)
S3226

>  <Name> (855)
Dehydroabietic acid

>  <Synonyms> (855)
DAA, DHAA

>  <Target> (855)
Anti-infection,Src,Syk,TAK1

>  <Form> (855)
free base

>  <CAS> (855)
1740-19-8

>  <URL> (855)
http://www.selleckchem.com/products/dehydroabietic-acid.html

$$$$

csChFnd80/12052509052D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  7  2  1  6  0  0  0
  8  3  1  1  0  0  0
  9  4  1  1  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (856)
861

>  <Formula> (856)
C6H14O5

>  <MolWeight> (856)
166.17236

>  <Cat> (856)
S3230

>  <Name> (856)
L-Fucitol

>  <Synonyms> (856)
1-Deoxy-D-galactitol

>  <Target> (856)
Others

>  <Form> (856)
free base

>  <CAS> (856)
13074-06-1

>  <URL> (856)
http://www.selleckchem.com/products/l-fucitol.html

$$$$

csChFnd80/12052509052D

 22 22  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
    0.0000    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.9073    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2329    5.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0327    5.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (857)
862

>  <Formula> (857)
C16H24NO5+

>  <MolWeight> (857)
310.36546

>  <Cat> (857)
S3235

>  <Name> (857)
Sinapine

>  <Synonyms> (857)
N/A

>  <Target> (857)
P-gp

>  <Form> (857)
free base

>  <CAS> (857)
18696-26-9

>  <URL> (857)
http://www.selleckchem.com/products/sinapine.html

$$$$

csChFnd80/12052509052D

 45 51  0  0  0  0  0  0  0  0999 V2000
    5.2082    3.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3329    2.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8848    7.3294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6815    6.9773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9092    9.1661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035    4.3169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1198    7.9706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3360    4.1511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0972    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4829    1.2897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9625    5.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5582    4.7687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8328    5.3220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8328    4.1075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8831    6.0794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2356    5.1736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6990    3.6204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6990    5.8091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1720    4.7147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8831    3.3500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8848    3.5001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8848    5.9293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9920    7.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8751    7.7665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0759    6.8518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2691    5.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5582    3.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9366    4.1075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2691    7.1711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9366    5.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6839    5.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6498    2.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1726    0.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0972    8.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3283    6.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2377    9.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2589    2.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0972    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407    7.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876    7.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7066    8.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190    9.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657    9.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  6  0  0  0
  1 33  1  0  0  0  0
 20  2  1  1  0  0  0
  2 34  1  0  0  0  0
 22  3  1  1  0  0  0
  3 35  1  0  0  0  0
 25  4  1  1  0  0  0
  4 36  1  0  0  0  0
 24  5  1  6  0  0  0
 26  6  1  1  0  0  0
 29  7  1  6  0  0  0
  7 37  1  0  0  0  0
 28  8  1  1  0  0  0
  9 31  1  0  0  0  0
  9 39  1  0  0  0  0
 10 33  2  0  0  0  0
 11 36  2  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  6  0  0  0
 14 20  1  0  0  0  0
 14 21  1  1  0  0  0
 15 18  1  0  0  0  0
 15 23  1  1  0  0  0
 17 16  1  1  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  1  0  0  0
 19 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 31  1  6  0  0  0
 22 30  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 33 38  1  0  0  0  0
 36 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  2  0  0  0  0
 43 45  2  0  0  0  0
 44 45  1  0  0  0  0
M  END
>  <Mol_ID> (858)
863

>  <Formula> (858)
C33H45NO11

>  <MolWeight> (858)
631.7105

>  <Cat> (858)
S3236

>  <Name> (858)
Mesaconitine

>  <Synonyms> (858)
N/A

>  <Target> (858)
Apoptosis related,Calcium Channel,TNF-alpha

>  <Form> (858)
free base

>  <CAS> (858)
2752-64-9

>  <URL> (858)
http://www.selleckchem.com/products/mesaconitine.html

$$$$

csChFnd80/12052509052D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    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
    3.6289    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   11.1757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 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 10  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (859)
864

>  <Formula> (859)
C17H18O4

>  <MolWeight> (859)
286.32242

>  <Cat> (859)
S3241

>  <Name> (859)
Loureirin A

>  <Synonyms> (859)
N/A

>  <Target> (859)
Akt,PI3K

>  <Form> (859)
free base

>  <CAS> (859)
119425-89-7

>  <URL> (859)
http://www.selleckchem.com/products/loureirin-a.html

$$$$

csChFnd80/12052509052D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.9495    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9495    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5868    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6180    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0075    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  2  1  0  0  0  0
  8 14  2  0  0  0  0
 12 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (860)
865

>  <Formula> (860)
C14H14O4

>  <MolWeight> (860)
246.25856

>  <Cat> (860)
S3245

>  <Name> (860)
Nodakenetin

>  <Synonyms> (860)
NANI

>  <Target> (860)
AChR,Aldose Reductase,Apoptosis related,BACE,BChE,Bcl-2,Carbohydrate Metabolism,phosphatase

>  <Form> (860)
free base

>  <CAS> (860)
495-32-9

>  <URL> (860)
http://www.selleckchem.com/products/nodakenetin.html

$$$$

csChFnd80/12052509052D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 10 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
M  END
>  <Mol_ID> (861)
866

>  <Formula> (861)
C16H12O4

>  <MolWeight> (861)
268.26408

>  <Cat> (861)
S3256

>  <Name> (861)
Tectochrysin

>  <Synonyms> (861)
Techtochrysin, NSC 80687

>  <Target> (861)
Apoptosis related,NF-¦ÊB

>  <Form> (861)
free base

>  <CAS> (861)
520-28-5

>  <URL> (861)
http://www.selleckchem.com/products/tectochrysin.html

$$$$

csChFnd80/12052509052D

 58 64  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    6.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0496    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8371    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    9.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.8909    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1033    6.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1033    7.6879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8909    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6784    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7316   10.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0431   11.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1702   12.8475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7702   12.8475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8973   11.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2089   10.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2702   14.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9702   15.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702   16.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702   16.4848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.7775   17.6930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 47 49  1  0  0  0  0
 26 50  1  1  0  0  0
 28 51  1  1  0  0  0
 33 52  1  1  0  0  0
 44 53  1  1  0  0  0
 38 54  1  1  0  0  0
 27 55  1  6  0  0  0
 29 56  1  6  0  0  0
 37 57  1  6  0  0  0
 56 58  1  0  0  0  0
M  END
>  <Mol_ID> (862)
867

>  <Formula> (862)
C38H60O18

>  <MolWeight> (862)
804.8722

>  <Cat> (862)
S3257

>  <Name> (862)
Rebaudioside B

>  <Synonyms> (862)
Reb B

>  <Target> (862)
Others

>  <Form> (862)
free base

>  <CAS> (862)
58543-17-2

>  <URL> (862)
http://www.selleckchem.com/products/rebaudioside-b.html

$$$$

csChFnd80/12052509052D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
 11  2  1  6  0  0  0
 12  3  1  1  0  0  0
 14  4  1  6  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 25  1  0  0  0  0
  7 19  1  0  0  0  0
  8 23  2  0  0  0  0
  9 29  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  1  0  0  0
 14 15  1  0  0  0  0
 15 17  1  1  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (863)
868

>  <Formula> (863)
C21H20O10

>  <MolWeight> (863)
432.3775

>  <Cat> (863)
S3260

>  <Name> (863)
3'-hydroxy Puerarin

>  <Synonyms> (863)
N/A

>  <Target> (863)
Others

>  <Form> (863)
free base

>  <CAS> (863)
117060-54-5

>  <URL> (863)
http://www.selleckchem.com/products/3-hydroxy-puerarin.html

$$$$

csChFnd80/12052509052D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
  9 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
  8 27  1  0  0  0  0
M  END
>  <Mol_ID> (864)
869

>  <Formula> (864)
C21H26O6

>  <MolWeight> (864)
374.42754

>  <Cat> (864)
S3261

>  <Name> (864)
Myrislignan

>  <Synonyms> (864)
N/A

>  <Target> (864)
Anti-infection,COX,Interleukins,NF-¦ÊB,NOS,TNF-alpha

>  <Form> (864)
free base

>  <CAS> (864)
171485-39-5

>  <URL> (864)
http://www.selleckchem.com/products/myrislignan.html

$$$$

csChFnd80/12052509052D

 25 27  0  0  0  0  0  0  0  0999 V2000
    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  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
    3.6331    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2903    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
  6  7  1  1  0  0  0
  2  8  1  1  0  0  0
  4  9  1  1  0  0  0
  1 10  1  6  0  0  0
  3 11  1  6  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
 21 24  2  0  0  0  0
  7 25  1  0  0  0  0
M  END
>  <Mol_ID> (865)
870

>  <Formula> (865)
C16H18O9

>  <MolWeight> (865)
354.30872

>  <Cat> (865)
S3262

>  <Name> (865)
Scopolin

>  <Synonyms> (865)
N/A

>  <Target> (865)
Sirtuin

>  <Form> (865)
free base

>  <CAS> (865)
531-44-2

>  <URL> (865)
http://www.selleckchem.com/products/scopolin.html

$$$$

csChFnd80/12052509052D

 42 46  0  0  0  0  0  0  0  0999 V2000
    2.4207    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    6.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    9.0903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    7.2662   11.1879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.6911   12.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786   13.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662   12.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8993   13.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   14.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  1  0  0  0
  1  8  1  1  0  0  0
  3  9  1  1  0  0  0
  6 10  1  6  0  0  0
  2 11  1  6  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
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 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
  7 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  1  0  0  0
 33 32  1  1  0  0  0
 35 40  1  6  0  0  0
 37 41  1  6  0  0  0
 38 42  1  6  0  0  0
M  END
>  <Mol_ID> (866)
871

>  <Formula> (866)
C27H30O15

>  <MolWeight> (866)
594.5181

>  <Cat> (866)
S3267

>  <Name> (866)
Kaempferol-3-O-rutinoside

>  <Synonyms> (866)
Nicotiflorin, Nikotoflorin, Kaempferol 3-O-¦Â-rutinoside

>  <Target> (866)
Apoptosis related,Bcl-2,Caspase,JAK,STAT

>  <Form> (866)
free base

>  <CAS> (866)
17650-84-9

>  <URL> (866)
http://www.selleckchem.com/products/kaempferol-3-o-rutinoside.html

$$$$

csChFnd80/12052509052D

 38 41  0  0  0  0  0  0  0  0999 V2000
    7.2748    9.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    7.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    8.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    5.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3991   13.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126   11.9003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   14.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624   11.9003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8498   12.6003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0624   10.5002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1427   13.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0942   12.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    8.4002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0624    6.3001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4873    7.7002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2748    5.6001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4873    6.3001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   14.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   11.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4642   12.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.5001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6374   10.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4250    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2126    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2126    3.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4250   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  6  0  0  0
 21  1  1  1  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 18  1  0  0  0  0
  3 31  1  0  0  0  0
  4 28  1  0  0  0  0
 30  4  1  1  0  0  0
  5 30  1  0  0  0  0
  5 35  1  0  0  0  0
 23  6  1  6  0  0  0
 24  7  1  6  0  0  0
 25  8  1  1  0  0  0
  9 29  1  0  0  0  0
 32 10  1  6  0  0  0
 33 11  1  1  0  0  0
 34 12  1  6  0  0  0
 13 36  1  0  0  0  0
 13 38  1  0  0  0  0
 14 36  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  1  0  0  0
 17 19  1  1  0  0  0
 17 27  1  0  0  0  0
 19 26  1  0  0  0  0
 20 26  2  0  0  0  0
 20 29  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 28  1  1  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 27 31  2  0  0  0  0
 27 36  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 37  1  1  0  0  0
M  END
>  <Mol_ID> (867)
872

>  <Formula> (867)
C23H34O15

>  <MolWeight> (867)
550.50706

>  <Cat> (867)
S3270

>  <Name> (867)
Genipin 1-O-beta-D-gentiobioside

>  <Synonyms> (867)
GG, Genipin 1-¦Â-D-gentiobioside, Genipin 1-gentiobioside, Genipin 1-¦Â-gentiobioside, Genipin gentiobioside

>  <Target> (867)
Anti-infection

>  <Form> (867)
free base

>  <CAS> (867)
29307-60-6

>  <URL> (867)
http://www.selleckchem.com/products/genipin-1-o-beta-d-gentiobioside.html

$$$$

csChFnd80/12052509052D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.7927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1530    4.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5656    6.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7770    7.1987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3809    7.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286    6.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7870    6.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9452    6.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4745    8.4070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024    1.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    1.5803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    5.8827    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
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
  9 19  1  0  0  0  0
 12 20  2  0  0  0  0
  5 21  1  6  0  0  0
 13 22  1  6  0  0  0
  3 23  1  1  0  0  0
  4 24  1  1  0  0  0
 10 25  1  1  0  0  0
M  END
>  <Mol_ID> (868)
873

>  <Formula> (868)
C20H30O3

>  <MolWeight> (868)
318.4504

>  <Cat> (868)
S3272

>  <Name> (868)
Steviol (Hydroxydehydrostevic acid)

>  <Synonyms> (868)
Hydroxy Dehydrostevic Acid, NSC 226902

>  <Target> (868)
Aquaporin,CFTR

>  <Form> (868)
free base

>  <CAS> (868)
471-80-7

>  <URL> (868)
http://www.selleckchem.com/products/steviol-hydroxydehydrostevic-acid-.html

$$$$

csChFnd80/12052509052D

 43 47  0  0  0  0  0  0  0  0999 V2000
    6.9887    4.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2887    3.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8721    3.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1597    2.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2570    1.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9694    2.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1797    4.8615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7861    4.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624    3.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7437    2.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861    6.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8097    7.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1172    8.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236    8.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924    6.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236    9.7619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437    1.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1410    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3693    2.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283    9.6929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5340   10.9125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1283   10.9216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4173    9.7093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1143    8.4853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5408    8.4921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6283    9.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3282   10.9051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4143    7.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1143    6.0604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3955    4.8332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1055    3.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5090    3.6211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2053    4.8406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4993    6.0530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4283   12.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6053    4.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2340   12.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0173    9.7093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1993    7.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2090    2.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5100    1.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  3  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  4  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 11 19  2  0  0  0  0
  5 20  1  0  0  0  0
  7 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 22 28  1  1  0  0  0
 28 29  1  0  0  0  0
 26 30  1  1  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 24 37  1  1  0  0  0
 35 38  1  6  0  0  0
 23 39  1  6  0  0  0
 25 40  1  6  0  0  0
 36 41  1  1  0  0  0
 32  1  1  1  0  0  0
 34 42  1  1  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Mol_ID> (869)
874

>  <Formula> (869)
C27H30O16

>  <MolWeight> (869)
610.5175

>  <Cat> (869)
S3274

>  <Name> (869)
Glucosyl-vitexin

>  <Synonyms> (869)
Glucosylvitexin

>  <Target> (869)
Peroxidases

>  <Form> (869)
free base

>  <CAS> (869)
76135-82-5

>  <URL> (869)
http://www.selleckchem.com/products/glucosyl-vitexin.html

$$$$

csChFnd80/12052509052D

 16 17  0  0  0  0  0  0  0  0999 V2000
    5.7791    4.3655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    7.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3971    6.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    5.0655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4250    5.7655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2126    3.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    3.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    5.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3971    1.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7670    1.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2019    0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  5  2  1  6  0  0  0
  6  3  1  1  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (870)
875

>  <Formula> (870)
C12H16O4

>  <MolWeight> (870)
224.25304

>  <Cat> (870)
S3275

>  <Name> (870)
Senkyunolide I

>  <Synonyms> (870)
SEI, SENI

>  <Target> (870)
Apoptosis related,Bcl-2,Caspase,ERK,Nrf2

>  <Form> (870)
free base

>  <CAS> (870)
94596-28-8

>  <URL> (870)
http://www.selleckchem.com/products/senkyunolide-i.html

$$$$

csChFnd80/12052509052D

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M  END
>  <Mol_ID> (871)
876

>  <Formula> (871)
C27H30O15

>  <MolWeight> (871)
594.5181

>  <Cat> (871)
S3278

>  <Name> (871)
Kaempferol-3-O-neohesperidoside

>  <Synonyms> (871)
Kaempferol 3-neohesperidoside

>  <Target> (871)
Carbohydrate Metabolism

>  <Form> (871)
free base

>  <CAS> (871)
32602-81-6

>  <URL> (871)
http://www.selleckchem.com/products/kaempferol-3-o-neohesperidoside.html

$$$$

csChFnd80/12052509052D

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M  END
>  <Mol_ID> (872)
877

>  <Formula> (872)
C56H90O33

>  <MolWeight> (872)
1291.294

>  <Cat> (872)
S3282

>  <Name> (872)
Rebaudioside M

>  <Synonyms> (872)
N/A

>  <Target> (872)
Others

>  <Form> (872)
free base

>  <CAS> (872)
1220616-44-3

>  <URL> (872)
http://www.selleckchem.com/products/rebaudioside-m.html

$$$$

csChFnd80/12052509052D

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    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3895    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3895    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6123    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3099    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3099    0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0075    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5747    2.7523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  1 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 12 19  1  1  0  0  0
M  END
>  <Mol_ID> (873)
878

>  <Formula> (873)
C14H14O4

>  <MolWeight> (873)
246.25856

>  <Cat> (873)
S3283

>  <Name> (873)
Marmesin

>  <Synonyms> (873)
S-(+)-Marmesin, (+)-Marmesin, (S)-Marmesin

>  <Target> (873)
COX,Lipoxygenase

>  <Form> (873)
free base

>  <CAS> (873)
13849-08-6

>  <URL> (873)
http://www.selleckchem.com/products/marmesin.html

$$$$

csChFnd80/12052509052D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.3666    2.8483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418    0.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8528    7.0576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3666    0.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0792    9.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418    2.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781    2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3666    4.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3666    7.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5789    6.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    0.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5789    4.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541    4.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541    6.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3441    8.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6013    9.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8640    8.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053    4.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  1  0  0  0  0
  3 25  1  0  0  0  0
  4 17  1  0  0  0  0
  4 26  1  0  0  0  0
  5 18  1  0  0  0  0
  6 20  2  0  0  0  0
  7 25  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 16  2  0  0  0  0
 10 11  2  0  0  0  0
 11 20  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (874)
879

>  <Formula> (874)
C19H12O7

>  <MolWeight> (874)
352.29438

>  <Cat> (874)
S3289

>  <Name> (874)
Daphnoretin

>  <Synonyms> (874)
Dephnoretin, Thymelol

>  <Target> (874)
Akt,Apoptosis related,PKC

>  <Form> (874)
free base

>  <CAS> (874)
2034-69-7

>  <URL> (874)
http://www.selleckchem.com/products/daphnoretin.html

$$$$

csChFnd80/12052509052D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1338    5.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720    4.4368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <Mol_ID> (875)
880

>  <Formula> (875)
C11H12O3

>  <MolWeight> (875)
192.21118

>  <Cat> (875)
S3291

>  <Name> (875)
Myristicin

>  <Synonyms> (875)
Myristicine

>  <Target> (875)
MAO,P450 (e.g. CYP17)

>  <Form> (875)
free base

>  <CAS> (875)
607-91-0

>  <URL> (875)
http://www.selleckchem.com/products/myristicin.html

$$$$

csChFnd80/12052509052D

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3119    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5223    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7328    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9432    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1536    4.8757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3660    4.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5785    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1552    6.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 11 13  3  0  0  0  0
 13 14  1  0  0  0  0
 14 15  3  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  6  0  0  0
M  END
>  <Mol_ID> (876)
881

>  <Formula> (876)
C17H24O2

>  <MolWeight> (876)
260.37126

>  <Cat> (876)
S3292

>  <Name> (876)
Falcarindiol

>  <Synonyms> (876)
FAD, (3R,8S)-Falcarindiol, FaDOH

>  <Target> (876)
ERK,Interleukins,JNK,NOS,STAT,TNF-alpha

>  <Form> (876)
free base

>  <CAS> (876)
225110-25-8

>  <URL> (876)
http://www.selleckchem.com/products/falcarindiol.html

$$$$

csChFnd80/12052509052D

 30 32  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3462    6.2694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9539    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845    5.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503    3.6325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7660    5.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6985    6.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3462    7.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3985    7.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  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 10  1  0  0  0  0
 10 14  1  1  0  0  0
  9 15  1  1  0  0  0
 11 16  1  1  0  0  0
 11 17  1  6  0  0  0
 16 18  1  0  0  0  0
  8 19  1  1  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 20 21  1  1  0  0  0
 25 26  1  6  0  0  0
 23 27  1  6  0  0  0
 24 28  1  1  0  0  0
 22 29  1  1  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (877)
882

>  <Formula> (877)
C17H24O11

>  <MolWeight> (877)
404.36586

>  <Cat> (877)
S3293

>  <Name> (877)
Gardenoside

>  <Synonyms> (877)
N/A

>  <Target> (877)
Interleukins,NF-¦ÊB,P2 Receptor,TNF-alpha

>  <Form> (877)
free base

>  <CAS> (877)
24512-62-7

>  <URL> (877)
http://www.selleckchem.com/products/gardenoside.html

$$$$

csChFnd80/12052509052D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.4951    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7903    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    6.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8854    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8754    4.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3878    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 21  1  0  0  0  0
 10 22  2  0  0  0  0
M  END
>  <Mol_ID> (878)
883

>  <Formula> (878)
C16H12O6

>  <MolWeight> (878)
300.26288

>  <Cat> (878)
S3296

>  <Name> (878)
Hispidulin

>  <Synonyms> (878)
Dinatin

>  <Target> (878)
Akt,AMPK,Apoptosis related,Mitochondrial Metabolism,PI3K,Pim

>  <Form> (878)
free base

>  <CAS> (878)
1447-88-7

>  <URL> (878)
http://www.selleckchem.com/products/hispidulin.html

$$$$

csChFnd80/12052509052D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4323    3.2930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323    1.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453    1.1969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8242    0.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    1.2186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    2.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431    3.3101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6343    4.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    1.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    3.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8645    1.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    5.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2155    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9543    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5422    4.5210    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  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  2  0  0  0  0
  3 13  1  1  0  0  0
  7 13  1  1  0  0  0
 12 14  2  0  0  0  0
  5 15  1  0  0  0  0
  3 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <Mol_ID> (879)
884

>  <Formula> (879)
C12H16N2O

>  <MolWeight> (879)
204.26824

>  <Cat> (879)
S3298

>  <Name> (879)
Caulophylline (N-Methylcytisine)

>  <Synonyms> (879)
Caulophyllin, NMC

>  <Target> (879)
AChR,I¦ÊB/IKK,NF-¦ÊB,Peroxidases

>  <Form> (879)
free base

>  <CAS> (879)
486-86-2 (63699-79-6, 207-643-8)

>  <URL> (879)
http://www.selleckchem.com/products/caulophylline-n-methylcytisine-.html

$$$$

csChFnd80/12052509052D

 37 39  0  0  0  0  0  0  0  0999 V2000
   11.6645   12.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6645   10.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812   10.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0978   10.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0978   12.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812   12.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812   14.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4521   12.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812    8.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6687    7.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6687    6.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812    5.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4563    5.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4563    4.4953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2396    3.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2396    2.3880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4563    1.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6730    2.3880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6730    3.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8854    4.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8609    2.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8854    1.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7608    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6607    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3821    0.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3821    3.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2820    5.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034    4.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245    5.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1458    5.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6653    7.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2818    7.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    6.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8592    4.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2428    4.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9593    3.8438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 14 13  1  1  0  0  0
 19 20  1  1  0  0  0
 16 21  1  1  0  0  0
 18 22  1  6  0  0  0
 16 23  1  6  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (880)
885

>  <Formula> (880)
C25H24O12

>  <MolWeight> (880)
516.45086

>  <Cat> (880)
S3301

>  <Name> (880)
Cynarin

>  <Synonyms> (880)
Cynarine

>  <Target> (880)
CD markers,Glutathione,Nrf2,ROS

>  <Form> (880)
free base

>  <CAS> (880)
30964-13-7

>  <URL> (880)
http://www.selleckchem.com/products/cynarin.html

$$$$

csChFnd80/12052509052D

 67 72  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6458    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6458    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    1.4024    0.0000 O   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
    4.8582    5.6073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5606    6.8240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6206    7.8680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3372    7.2966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4840    5.8994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247    7.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9530    6.9703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2105    5.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2004    6.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5527    5.8726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1891    4.5156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3673    3.7504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4591    4.6345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9557    5.9461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6991    7.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9780    7.8343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1244    9.2267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4880   10.5837    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3097   11.3488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2180   10.4647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7214    9.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5009    8.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4101   10.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7867    9.7810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4231    8.4240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6013    7.6588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6931    8.5429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1897    9.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8783   11.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1339   11.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2255   13.1942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4136   13.9438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0678   15.3055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6659   15.3974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1453   14.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4286   12.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6501   13.1624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8821    4.0138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8114    4.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8657   10.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7950   11.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1161    7.9222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0454    8.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7706   14.3074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9117    9.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4406    2.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2365   12.7469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6746    6.2607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9630   16.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9189   16.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5199   16.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4078    6.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5033   12.1793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247    9.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1738    2.9199    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
  4  8  1  6  0  0  0
  2  9  1  6  0  0  0
 10  7  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 13 15  1  6  0  0  0
 11 16  1  6  0  0  0
 10 17  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
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 24 25  1  0  0  0  0
 26 25  1  6  0  0  0
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 22 48  1  6  0  0  0
 29 49  1  6  0  0  0
 27 50  1  6  0  0  0
 34 51  1  6  0  0  0
 36 52  1  6  0  0  0
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  1 54  1  1  0  0  0
  3 55  1  1  0  0  0
 12 56  1  1  0  0  0
 21 57  1  1  0  0  0
 28 58  1  1  0  0  0
 35 59  1  1  0  0  0
 42 60  1  1  0  0  0
 43 61  1  6  0  0  0
 61 62  1  0  0  0  0
 52 63  1  0  0  0  0
 49 64  1  0  0  0  0
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 15 66  1  0  0  0  0
 48 67  1  0  0  0  0
M  END
>  <Mol_ID> (881)
886

>  <Formula> (881)
C36H62O31

>  <MolWeight> (881)
990.85888

>  <Cat> (881)
S3306

>  <Name> (881)
1,1,1,1-Kestohexaose

>  <Synonyms> (881)
N/A

>  <Target> (881)
Others

>  <Form> (881)
free base

>  <CAS> (881)
62512-19-0

>  <URL> (881)
http://www.selleckchem.com/products/1-1-1-1-kestohexaose.html

$$$$

csChFnd80/12052509052D

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 19  2  0  0  0  0
 16 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
>  <Mol_ID> (882)
887

>  <Formula> (882)
C16H12O5

>  <MolWeight> (882)
284.26348

>  <Cat> (882)
S3307

>  <Name> (882)
Galangin 3-methyl ether

>  <Synonyms> (882)
3-O-Methylgalangin, 3-Methylgalangin

>  <Target> (882)
Fungal

>  <Form> (882)
free base

>  <CAS> (882)
6665-74-3

>  <URL> (882)
http://www.selleckchem.com/products/galangin-3-methyl-ether.html

$$$$

csChFnd80/12052509052D

 22 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 14 19  1  1  0  0  0
 15 20  1  6  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (883)
888

>  <Formula> (883)
C13H12O9

>  <MolWeight> (883)
312.22898

>  <Cat> (883)
S3308

>  <Name> (883)
Caftaric acid

>  <Synonyms> (883)
CA, Caffeoyl tartaric acid

>  <Target> (883)
Anti-infection

>  <Form> (883)
free base

>  <CAS> (883)
67879-58-7

>  <URL> (883)
http://www.selleckchem.com/products/caftaric-acid.html

$$$$

csChFnd80/12052509052D

 29 30  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  2  0  0  0  0
  5  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 13 16  1  0  0  0  0
 18 19  1  0  0  0  0
 12 18  1  0  0  0  0
  7 10  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 26 27  1  0  0  0  0
 23 26  1  0  0  0  0
 28 29  1  0  0  0  0
 22 28  1  0  0  0  0
  1 20  1  0  0  0  0
M  END
>  <Mol_ID> (884)
889

>  <Formula> (884)
C23H24O6

>  <MolWeight> (884)
396.43306

>  <Cat> (884)
S6630

>  <Name> (884)
Dimethylcurcumin (ASC-J9)

>  <Synonyms> (884)
Dimethyl curcumin, ASCJ 9, GO-Y025

>  <Target> (884)
Androgen Receptor

>  <Form> (884)
free base

>  <CAS> (884)
52328-98-0

>  <URL> (884)
http://www.selleckchem.com/products/dimethylcurcumin-asc-j9.html

$$$$

csChFnd80/12052509052D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (885)
890

>  <Formula> (885)
C10H20O2

>  <MolWeight> (885)
172.2646

>  <Cat> (885)
S6906

>  <Name> (885)
Capric acid

>  <Synonyms> (885)
DA, Decanoic acid, Decylic acid

>  <Target> (885)
GluR,PPAR

>  <Form> (885)
free base

>  <CAS> (885)
334-48-5

>  <URL> (885)
http://www.selleckchem.com/products/capric-acid.html

$$$$

csChFnd80/12052509052D

 10 11  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (886)
891

>  <Formula> (886)
C5H5N5

>  <MolWeight> (886)
135.1267

>  <Cat> (886)
S1981

>  <Name> (886)
Adenine

>  <Synonyms> (886)
6-Aminopurine

>  <Target> (886)
DNA/RNA Synthesis

>  <Form> (886)
Free Base

>  <CAS> (886)
73-24-5

>  <URL> (886)
https://www.selleckchem.com/products/adenine.html

$$$$

csChFnd80/12052509052D

  9 10  0  0  0  0  0  0  0  0999 V2000
    2.4231    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    0.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7662    2.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250    2.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7662    0.2800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5965    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (887)
892

>  <Formula> (887)
C8H7N

>  <MolWeight> (887)
117.14788

>  <Cat> (887)
S6358

>  <Name> (887)
Indole

>  <Synonyms> (887)
2,3-Benzopyrrole

>  <Target> (887)
Others

>  <Form> (887)
Free Base

>  <CAS> (887)
120-72-9

>  <URL> (887)
https://www.selleckchem.com/products/indole.html

$$$$

csChFnd80/12052509052D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2157    4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    2.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4577    2.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2631    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392    0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301    2.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757    0.0089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
>  <Mol_ID> (888)
893

>  <Formula> (888)
C7H6O3

>  <MolWeight> (888)
138.12074

>  <Cat> (888)
S6367

>  <Name> (888)
3-Hydroxybenzoic acid

>  <Synonyms> (888)
m-Hydroxybenzoic acid, 3-Carboxyphenol, m-Salicylic acid

>  <Target> (888)
Others

>  <Form> (888)
Free Base

>  <CAS> (888)
99-06-9

>  <URL> (888)
https://www.selleckchem.com/products/3-hydroxybenzoic-acid.html

$$$$

csChFnd80/12052509052D

 70 77  0  0  0  0  0  0  0  0999 V2000
   12.2908   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2908   15.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0783   16.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 23 24  1  0  0  0  0
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 14  4  1  1  0  0  0
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 31 54  1  0  0  0  0
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M  END
>  <Mol_ID> (889)
894

>  <Formula> (889)
C48H76O19

>  <MolWeight> (889)
957.10564

>  <Cat> (889)
S9103

>  <Name> (889)
Ginsenoside Ro

>  <Synonyms> (889)
Chikusetsusaponin V

>  <Target> (889)
Others

>  <Form> (889)
Free Base

>  <CAS> (889)
34367-04-9

>  <URL> (889)
https://www.selleckchem.com/products/ginsenoside-ro.html

$$$$

csChFnd80/12052509052D

 44 47  0  0  0  0  0  0  0  0999 V2000
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 10  4  1  0  0  0  0
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 38 28  2  0  0  0  0
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M  END
>  <Mol_ID> (890)
895

>  <Formula> (890)
C29H36O15

>  <MolWeight> (890)
624.58714

>  <Cat> (890)
S9128

>  <Name> (890)
Isoacteoside

>  <Synonyms> (890)
N/A

>  <Target> (890)
Immunology & Inflammation related

>  <Form> (890)
Free Base

>  <CAS> (890)
61303-13-7

>  <URL> (890)
https://www.selleckchem.com/products/isoacteoside.html

$$$$

csChFnd80/12052509052D

 35 38  0  0  0  0  0  0  0  0999 V2000
    9.0710    4.4193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.6459    6.7106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013    6.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4333    5.7716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
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 17 20  2  0  0  0  0
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 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
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M  END
>  <Mol_ID> (891)
896

>  <Formula> (891)
C26H40O8

>  <MolWeight> (891)
480.591

>  <Cat> (891)
S9157

>  <Name> (891)
Neoandrographolide

>  <Synonyms> (891)
N/A

>  <Target> (891)
Immunology & Inflammation related

>  <Form> (891)
Free Base

>  <CAS> (891)
27215-14-1

>  <URL> (891)
https://www.selleckchem.com/products/neoandrographolide.html

$$$$

csChFnd80/12052509052D

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   13.3368    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 42  1  6  0  0  0
M  END
>  <Mol_ID> (892)
897

>  <Formula> (892)
C28H34O14

>  <MolWeight> (892)
594.56116

>  <Cat> (892)
S9165

>  <Name> (892)
Poncirin

>  <Synonyms> (892)
Isosakuranetin-7-neohesperidoside

>  <Target> (892)
Immunology & Inflammation related

>  <Form> (892)
Free Base

>  <CAS> (892)
14941-08-3

>  <URL> (892)
https://www.selleckchem.com/products/poncirin.html

$$$$

csChFnd80/12052509052D

 89 98  0  0  0  0  0  0  0  0999 V2000
    2.4518    8.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6614    7.6949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0971   10.4855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8819    9.7904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8927   12.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (893)
898

>  <Formula> (893)
C59H96O27

>  <MolWeight> (893)
1237.37734

>  <Cat> (893)
S9175

>  <Name> (893)
Macranthoidin A

>  <Synonyms> (893)
N/A

>  <Target> (893)
Immunology & Inflammation related

>  <Form> (893)
Free Base

>  <CAS> (893)
140360-29-8

>  <URL> (893)
https://www.selleckchem.com/products/macranthoidin-a.html

$$$$

csChFnd80/12052509052D

 29 32  0  0  0  0  0  0  0  0999 V2000
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    5.4699    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 23 20  1  0  0  0  0
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 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 26 12  1  0  0  0  0
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M  END
>  <Mol_ID> (894)
899

>  <Formula> (894)
C21H24O6

>  <MolWeight> (894)
372.41166

>  <Cat> (894)
S9187

>  <Name> (894)
Phillygenin

>  <Synonyms> (894)
Sylvatesmin

>  <Target> (894)
LDL

>  <Form> (894)
Free Base

>  <CAS> (894)
487-39-8

>  <URL> (894)
https://www.selleckchem.com/products/phillygenin.html

$$$$

csChFnd80/12052509052D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (895)
900

>  <Formula> (895)
C16H12O5

>  <MolWeight> (895)
284.26348

>  <Cat> (895)
S9198

>  <Name> (895)
Obtusifolin

>  <Synonyms> (895)
N/A

>  <Target> (895)
Aldose Reductase

>  <Form> (895)
Free Base

>  <CAS> (895)
477-85-0

>  <URL> (895)
https://www.selleckchem.com/products/obtusifolin.html

$$$$

csChFnd80/12052509052D

 79 86  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (896)
901

>  <Formula> (896)
C53H90O22

>  <MolWeight> (896)
1079.2685

>  <Cat> (896)
S9208

>  <Name> (896)
Ginsenoside Rb3

>  <Synonyms> (896)
N/A

>  <Target> (896)
COX,NF-¦ÊB,NOS

>  <Form> (896)
Free Base

>  <CAS> (896)
68406-26-8

>  <URL> (896)
https://www.selleckchem.com/products/ginsenoside-rb3.html

$$$$

csChFnd80/12052509052D

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M  END
>  <Mol_ID> (897)
902

>  <Formula> (897)
C42H70O12

>  <MolWeight> (897)
766.998

>  <Cat> (897)
S9210

>  <Name> (897)
Ginsenoside Rk1

>  <Synonyms> (897)
N/A

>  <Target> (897)
Others

>  <Form> (897)
Free Base

>  <CAS> (897)
494753-69-4

>  <URL> (897)
https://www.selleckchem.com/products/ginsenoside-rk1.html

$$$$

csChFnd80/12052509052D

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 52 58  1  6  0  0  0
 52 56  1  0  0  0  0
 59 53  1  1  0  0  0
 54 60  1  0  0  0  0
 54 61  1  1  0  0  0
 55 62  1  1  0  0  0
 55 60  1  0  0  0  0
 56 63  1  1  0  0  0
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 68 71  1  0  0  0  0
 68 72  1  1  0  0  0
 70 71  1  0  0  0  0
 71 73  1  6  0  0  0
M  END
>  <Mol_ID> (898)
903

>  <Formula> (898)
C52H84O21

>  <MolWeight> (898)
1045.21076

>  <Cat> (898)
S9214

>  <Name> (898)
Jujuboside B

>  <Synonyms> (898)
N/A

>  <Target> (898)
Others

>  <Form> (898)
Free Base

>  <CAS> (898)
55466-05-2

>  <URL> (898)
https://www.selleckchem.com/products/jujuboside-b.html

$$$$

csChFnd80/12052509052D

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   13.3390   10.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5514    9.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7639   10.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3390   11.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.8882   10.5061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 30 52  1  1  0  0  0
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 33 32  1  6  0  0  0
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 35 47  1  6  0  0  0
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 37 38  1  0  0  0  0
 37 50  1  6  0  0  0
 38 54  1  1  0  0  0
 39 40  1  0  0  0  0
 39 44  1  0  0  0  0
 40 41  1  0  0  0  0
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 41 45  1  6  0  0  0
 42 43  1  0  0  0  0
 42 57  1  1  0  0  0
 43 44  1  0  0  0  0
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 44 56  1  1  0  0  0
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 47 48  1  0  0  0  0
M  END
>  <Mol_ID> (899)
904

>  <Formula> (899)
C38H54O19

>  <MolWeight> (899)
814.82396

>  <Cat> (899)
S9232

>  <Name> (899)
Crocin II

>  <Synonyms> (899)
Crocin B, Crocetin gentiobiosylglucosyl ester, Tricrocin

>  <Target> (899)
Others

>  <Form> (899)
Free Base

>  <CAS> (899)
55750-84-0

>  <URL> (899)
https://www.selleckchem.com/products/crocin-ii.html

$$$$

csChFnd80/12052509052D

 33 35  0  0  0  0  0  0  0  0999 V2000
    7.2745    4.1999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    4.8999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6993    4.1999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.4870    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7396    5.1367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1703    6.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7780    6.2693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9117    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  9  1  0  0  0  0
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  4 10  1  0  0  0  0
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  9 27  1  1  0  0  0
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  2 33  1  1  0  0  0
M  END
>  <Mol_ID> (900)
905

>  <Formula> (900)
C19H28O12

>  <MolWeight> (900)
448.41842

>  <Cat> (900)
S9244

>  <Name> (900)
8-O-acetyl shanzhiside methyl ester

>  <Synonyms> (900)
Barlerin, ND01

>  <Target> (900)
NF-¦ÊB

>  <Form> (900)
Free Base

>  <CAS> (900)
57420-46-9

>  <URL> (900)
https://www.selleckchem.com/products/8-o-acetyl-shanzhiside-methyl-ester.html

$$$$

csChFnd80/12052509052D

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 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 26 23  1  0  0  0  0
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 27 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 36  1  1  0  0  0
 30 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 42 37  1  0  0  0  0
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 40 43  1  0  0  0  0
 41 42  2  0  0  0  0
 43 44  1  0  0  0  0
M  END
>  <Mol_ID> (901)
906

>  <Formula> (901)
C37H42N2O6

>  <MolWeight> (901)
610.73918

>  <Cat> (901)
S9247

>  <Name> (901)
Isoliensinine

>  <Synonyms> (901)
N/A

>  <Target> (901)
Immunology & Inflammation related

>  <Form> (901)
Free Base

>  <CAS> (901)
6817-41-0

>  <URL> (901)
https://www.selleckchem.com/products/isoliensinine.html

$$$$

csChFnd80/12052509052D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.0930    0.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0941    2.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8715    0.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6689    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5084    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3115    2.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  1  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (902)
907

>  <Formula> (902)
C19H20O5

>  <MolWeight> (902)
328.3591

>  <Cat> (902)
S9264

>  <Name> (902)
Decursin

>  <Synonyms> (902)
N/A

>  <Target> (902)
Immunology & Inflammation related

>  <Form> (902)
Free Base

>  <CAS> (902)
5928-25-6

>  <URL> (902)
https://www.selleckchem.com/products/decursin.html

$$$$

csChFnd80/12052509052D

 81 88  0  0  0  0  0  0  0  0999 V2000
   13.3518   10.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3520    9.1265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5643    9.8265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8959    9.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7187   10.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8959   11.6592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1082   12.3594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5570   13.0178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2582   13.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0613   14.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6913   15.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2559   16.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1909   17.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8863   16.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6880    9.1664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.2711    7.5525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.5345    4.5970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4147    5.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 60 80  1  1  0  0  0
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M  END
>  <Mol_ID> (903)
908

>  <Formula> (903)
C53H90O22

>  <MolWeight> (903)
1079.2685

>  <Cat> (903)
S9266

>  <Name> (903)
Ginsenoside Rc

>  <Synonyms> (903)
N/A

>  <Target> (903)
Immunology & Inflammation related

>  <Form> (903)
Free Base

>  <CAS> (903)
11021-14-0

>  <URL> (903)
https://www.selleckchem.com/products/ginsenoside-rc.html

$$$$

csChFnd80/12052509052D

 82 90  0  0  0  0  0  0  0  0999 V2000
   15.7735   10.4903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.6381   13.3411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   18.2319   13.2649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (904)
909

>  <Formula> (904)
C52H86O22

>  <MolWeight> (904)
1063.22604

>  <Cat> (904)
S9300

>  <Name> (904)
Methylprotodioscin

>  <Synonyms> (904)
N/A

>  <Target> (904)
Immunology & Inflammation related

>  <Form> (904)
Free Base

>  <CAS> (904)
54522-52-0

>  <URL> (904)
https://www.selleckchem.com/products/methylprotodioscin.html

$$$$

csChFnd80/12052509052D

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 29 11  1  0  0  0  0
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 14 33  1  6  0  0  0
 46 19  1  0  0  0  0
 16 34  1  6  0  0  0
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 36 38  1  0  0  0  0
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 26 10  1  1  0  0  0
 75 80  1  6  0  0  0
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 28 39  1  0  0  0  0
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 86 62  1  0  0  0  0
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M  END
>  <Mol_ID> (905)
910

>  <Formula> (905)
C57H92O28

>  <MolWeight> (905)
1225.32358

>  <Cat> (905)
S9304

>  <Name> (905)
Platycodin D

>  <Synonyms> (905)
N/A

>  <Target> (905)
Immunology & Inflammation related

>  <Form> (905)
Free Base

>  <CAS> (905)
58479-68-8

>  <URL> (905)
https://www.selleckchem.com/products/platycodin-d.html

$$$$

csChFnd80/12052509052D

 10 10  0  0  0  0  0  0  0  0999 V2000
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  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (906)
911

>  <Formula> (906)
C9H14O

>  <MolWeight> (906)
138.20686

>  <Cat> (906)
S9334

>  <Name> (906)
2-Pentylfuran

>  <Synonyms> (906)
2-Amylfuran

>  <Target> (906)
Others

>  <Form> (906)
Free Base

>  <CAS> (906)
3777-69-3

>  <URL> (906)
https://www.selleckchem.com/products/2-pentylfuran.html

$$$$

csChFnd80/12052509052D

 38 42  0  0  0  0  0  0  0  0999 V2000
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 23  5  1  0  0  0  0
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 26  6  1  0  0  0  0
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 18  9  1  0  0  0  0
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 15 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 20  1  0  0  0  0
 15 13  1  6  0  0  0
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 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  1  0  0  0
 17 18  1  0  0  0  0
 17 30  1  1  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 28  1  6  0  0  0
 20 33  1  1  0  0  0
 20 24  1  0  0  0  0
 23 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
  5 38  1  6  0  0  0
M  END
>  <Mol_ID> (907)
912

>  <Formula> (907)
C30H48O6

>  <MolWeight> (907)
504.69852

>  <Cat> (907)
S9386

>  <Name> (907)
Polygalacic acid

>  <Synonyms> (907)
N/A

>  <Target> (907)
COX,MMP

>  <Form> (907)
Free Base

>  <CAS> (907)
22338-71-2

>  <URL> (907)
https://www.selleckchem.com/products/polygalacic-acid.html

$$$$

csChFnd80/12052509052D

 68 76  0  0  0  0  0  0  0  0999 V2000
   11.9083    6.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7706    8.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9727   10.2902    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.3442   10.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5136    8.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4230    6.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 68  1  0  0  0  0
M  END
>  <Mol_ID> (908)
913

>  <Formula> (908)
C41H28O27

>  <MolWeight> (908)
952.64482

>  <Cat> (908)
S9396

>  <Name> (908)
Geraniin

>  <Synonyms> (908)
N/A

>  <Target> (908)
TNF-alpha

>  <Form> (908)
Free Base

>  <CAS> (908)
60976-49-0

>  <URL> (908)
https://www.selleckchem.com/products/geraniin.html

$$$$

csChFnd80/12052509052D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.1357    0.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3141    0.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868    0.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5467    0.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868    0.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7631    0.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4488    0.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9901    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    0.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2009    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4444    0.6758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (909)
914

>  <Formula> (909)
C11H24O

>  <MolWeight> (909)
172.30766

>  <Cat> (909)
S9450

>  <Name> (909)
1-Undecanol

>  <Synonyms> (909)
Undecyl alcohol, 1-Hendecanol

>  <Target> (909)
Others

>  <Form> (909)
Free Base

>  <CAS> (909)
112-42-5

>  <URL> (909)
https://www.selleckchem.com/products/1-undecanol.html

$$$$

csChFnd80/12052509052D

 23 25  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    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    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  2  0  0  0  0
  5 20  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (910)
915

>  <Formula> (910)
C18H16O5

>  <MolWeight> (910)
312.31664

>  <Cat> (910)
S0913

>  <Name> (910)
4',5,7-Trimethoxyflavone

>  <Synonyms> (910)
5,?7,?4'-?Trimethoxyflavone, TMF

>  <Target> (910)
Apoptosis related,Caspase,PARP

>  <Form> (910)
Free Base

>  <CAS> (910)
5631-70-9

>  <URL> (910)
https://www.selleckchem.com/products/4-5-7-trimethoxyflavone.html

$$$$

csChFnd80/12052509052D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (911)
916

>  <Formula> (911)
C4H6O6

>  <MolWeight> (911)
150.08684

>  <Cat> (911)
S2997

>  <Name> (911)
DL-Tartaric acid

>  <Synonyms> (911)
2,3-Dihydroxysuccinic acid

>  <Target> (911)
Others

>  <Form> (911)
Free Base

>  <CAS> (911)
133-37-9, 526-83-0

>  <URL> (911)
https://www.selleckchem.com/products/dl-tartaric-acid.html

$$$$

csChFnd80/12052509052D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (912)
917

>  <Formula> (912)
C10H20O2

>  <MolWeight> (912)
172.2646

>  <Cat> (912)
S2999

>  <Name> (912)
Acetic acid octyl ester

>  <Synonyms> (912)
Octyl acetate

>  <Target> (912)
Others

>  <Form> (912)
Free Base

>  <CAS> (912)
112-14-1

>  <URL> (912)
https://www.selleckchem.com/products/acetic-acid-octyl-ester.html

$$$$

csChFnd80/12052509052D

 13 13  0  0  0  0  0  0  0  0999 V2000
    7.2973    0.0268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2923    2.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6537    0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0849    0.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0798    2.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8846    0.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    2.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    2.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330    0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    0.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5069    2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (913)
918

>  <Formula> (913)
C11H14O2

>  <MolWeight> (913)
178.22766

>  <Cat> (913)
S3006

>  <Name> (913)
Methyl isoeugenol

>  <Synonyms> (913)
Methylisoeugenol

>  <Target> (913)
Others

>  <Form> (913)
Free Base

>  <CAS> (913)
93-16-3

>  <URL> (913)
https://www.selleckchem.com/products/methyl-isoeugenol.html

$$$$

csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  3  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
    2.4248    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (914)
919

>  <Formula> (914)
C10H18O

>  <MolWeight> (914)
154.24932

>  <Cat> (914)
S3009

>  <Name> (914)
Menthone

>  <Synonyms> (914)
N/A

>  <Target> (914)
DNA/RNA Synthesis

>  <Form> (914)
Free Base

>  <CAS> (914)
10458-14-7

>  <URL> (914)
https://www.selleckchem.com/products/menthone.html

$$$$

csChFnd80/12052509052D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (915)
920

>  <Formula> (915)
C4H4O4

>  <MolWeight> (915)
116.07216

>  <Cat> (915)
S3086

>  <Name> (915)
Maleic acid

>  <Synonyms> (915)
N/A

>  <Target> (915)
Decarboxylase

>  <Form> (915)
Free Base

>  <CAS> (915)
110-16-7

>  <URL> (915)
https://www.selleckchem.com/products/maleic-acid.html

$$$$

csChFnd80/12052509052D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.7093    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7687    6.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265    6.0380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847    3.3394    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2417    1.9923    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6716    3.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9659    1.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0746    4.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4541    1.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6773    1.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787    5.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0994    2.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063    8.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3105    1.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8843    1.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  2  0  0  0  0
 16 13  1  0  0  0  0
M  END
>  <Mol_ID> (916)
921

>  <Formula> (916)
C13H20O3

>  <MolWeight> (916)
224.2961

>  <Cat> (916)
S3088

>  <Name> (916)
(¡À)-Methyl Jasmonate

>  <Synonyms> (916)
MeJA, Methyl jasmonate, Methyl 2-(3-oxo-2-(pent-2-en-1-yl)cyclopentyl)acetate

>  <Target> (916)
Caspase

>  <Form> (916)
Free Base

>  <CAS> (916)
39924-52-2

>  <URL> (916)
https://www.selleckchem.com/products/methyl-jasmonate.html

$$$$

csChFnd80/12052509052D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
M  END
>  <Mol_ID> (917)
922

>  <Formula> (917)
C6H8N2

>  <MolWeight> (917)
108.14112

>  <Cat> (917)
S3108

>  <Name> (917)
2,5-Dimethylpyrazine

>  <Synonyms> (917)
NSC 49139

>  <Target> (917)
Others

>  <Form> (917)
Free Base

>  <CAS> (917)
123-32-0

>  <URL> (917)
https://www.selleckchem.com/products/2-5-dimethylpyrazine.html

$$$$

csChFnd80/12052509052D

  6  5  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  4  2  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (918)
923

>  <Formula> (918)
C3H4O3

>  <MolWeight> (918)
88.06206

>  <Cat> (918)
S3143

>  <Name> (918)
Pyruvic acid

>  <Synonyms> (918)
Acetylformic acid

>  <Target> (918)
ATPase,Casein Kinase,LDH

>  <Form> (918)
Free Base

>  <CAS> (918)
127-17-3

>  <URL> (918)
https://www.selleckchem.com/products/pyruvic-acid.html

$$$$

csChFnd80/12052509052D

 11 10  0  0  0  0  0  0  0  0999 V2000
    9.6997    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (919)
924

>  <Formula> (919)
C7H12O4

>  <MolWeight> (919)
160.16778

>  <Cat> (919)
S3145

>  <Name> (919)
Pimelic acid

>  <Synonyms> (919)
Heptanedioic acid, 1,5-Pentanedicarboxylic acid, 1,7-Heptanedioic acid

>  <Target> (919)
Others

>  <Form> (919)
Free Base

>  <CAS> (919)
111-16-0

>  <URL> (919)
https://www.selleckchem.com/products/pimelic-acid.html

$$$$

csChFnd80/12052509052D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.0617    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7001    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
    6.0617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9109    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3107    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5231    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7355    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (920)
925

>  <Formula> (920)
C12H22O2

>  <MolWeight> (920)
198.30188

>  <Cat> (920)
S3317

>  <Name> (920)
cis-3-Hexenyl hexanoate

>  <Synonyms> (920)
(Z)-3-hexenyl hexanoate

>  <Target> (920)
Others

>  <Form> (920)
Free Base

>  <CAS> (920)
31501-11-8

>  <URL> (920)
https://www.selleckchem.com/products/cis-3-hexenyl-hexanoate.html

$$$$

csChFnd80/12052509052D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    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
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (921)
926

>  <Formula> (921)
C7H8N2O

>  <MolWeight> (921)
136.15122

>  <Cat> (921)
S3321

>  <Name> (921)
N-Methylnicotinamide

>  <Synonyms> (921)
MNA, Nicotinyl Methylamide, N-Methyl-3-pyridinecarboxamide

>  <Target> (921)
Others

>  <Form> (921)
Free Base

>  <CAS> (921)
114-33-0

>  <URL> (921)
https://www.selleckchem.com/products/n-methylnicotinamide.html

$$$$

csChFnd80/12052509052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.4523    3.1595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4523    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7838    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6067    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7838    3.5921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.5218    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7377    2.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3236    0.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2149    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0018    2.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  1  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
M  END
>  <Mol_ID> (922)
927

>  <Formula> (922)
C6H6O6

>  <MolWeight> (922)
174.10824

>  <Cat> (922)
S3329

>  <Name> (922)
(L)-Dehydroascorbic acid

>  <Synonyms> (922)
DHA

>  <Target> (922)
Others

>  <Form> (922)
Free Base

>  <CAS> (922)
490-83-5

>  <URL> (922)
https://www.selleckchem.com/products/l-dehydroascorbic-acid.html

$$$$

csChFnd80/12052509052D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.1876    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0377    2.5605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4976    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    1.2082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2082    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  6  0  0  0
  2  8  1  6  0  0  0
M  END
>  <Mol_ID> (923)
928

>  <Formula> (923)
C4H10O2

>  <MolWeight> (923)
90.121

>  <Cat> (923)
S3333

>  <Name> (923)
(2R,3R)-(-)-2,3-Butanediol

>  <Synonyms> (923)
(2R,3R)-Butane-2,3-diol

>  <Target> (923)
Others

>  <Form> (923)
Free Base

>  <CAS> (923)
24347-58-8

>  <URL> (923)
https://www.selleckchem.com/products/2r-3r-2-3-butanediol.html

$$$$

csChFnd80/12052509052D

 19 18  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7024    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
    6.0664    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5534    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7659    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9783    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1908    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6156    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 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
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  2  0  0  0  0
M  END
>  <Mol_ID> (924)
929

>  <Formula> (924)
C17H34O2

>  <MolWeight> (924)
270.45066

>  <Cat> (924)
S3336

>  <Name> (924)
Heptadecanoic acid

>  <Synonyms> (924)
C17:0

>  <Target> (924)
Apoptosis related

>  <Form> (924)
Free Base

>  <CAS> (924)
506-12-7

>  <URL> (924)
https://www.selleckchem.com/products/heptadecanoic-acid.html

$$$$

csChFnd80/12052509052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (925)
930

>  <Formula> (925)
C9H10O3

>  <MolWeight> (925)
166.1739

>  <Cat> (925)
S3339

>  <Name> (925)
3-(2-Hydroxyphenyl)propionic acid

>  <Synonyms> (925)
Melilotic acid, Melilotate, 2-hydroxybenzenepropanoic acid

>  <Target> (925)
Others

>  <Form> (925)
Free Base

>  <CAS> (925)
495-78-3

>  <URL> (925)
https://www.selleckchem.com/products/3-2-hydroxyphenyl-propionic-acid.html

$$$$

csChFnd80/12052509052D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    9.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410   10.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5534    8.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (926)
931

>  <Formula> (926)
C16H30O2

>  <MolWeight> (926)
254.4082

>  <Cat> (926)
S3341

>  <Name> (926)
Palmitoleic acid

>  <Synonyms> (926)
POA, Palmitoleate

>  <Target> (926)
AMPK

>  <Form> (926)
Free Base

>  <CAS> (926)
373-49-9

>  <URL> (926)
https://www.selleckchem.com/products/palmitoleic-acid.html

$$$$

csChFnd80/12052509052D

 20 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    7.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    7.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    7.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    7.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    7.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    7.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    7.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    7.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    7.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    7.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7459    7.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4483    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7483    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4483    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7483    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4483    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7483    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8483    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (927)
932

>  <Formula> (927)
C18H34O2

>  <MolWeight> (927)
282.46136

>  <Cat> (927)
S3342

>  <Name> (927)
Petroselinic acid

>  <Synonyms> (927)
PSA

>  <Target> (927)
Others

>  <Form> (927)
Free Base

>  <CAS> (927)
593-39-5

>  <URL> (927)
https://www.selleckchem.com/products/petroselinic-acid.html

$$$$

csChFnd80/12052509052D

 25 24  0  0  0  0  0  0  0  0999 V2000
    1.2174    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    0.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538    0.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0712    0.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960    0.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7034    0.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9208    0.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1283    0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3456    0.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5531    0.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7704    0.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9779    0.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1953    0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4027    0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6201    0.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8275    0.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0449    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2523    0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4697    0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6771    0.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8945    0.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6672    2.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (928)
933

>  <Formula> (928)
C23H46O2

>  <MolWeight> (928)
354.61014

>  <Cat> (928)
S3352

>  <Name> (928)
Tricosanoic acid

>  <Synonyms> (928)
N/A

>  <Target> (928)
Others

>  <Form> (928)
Free Base

>  <CAS> (928)
2433-96-7

>  <URL> (928)
https://www.selleckchem.com/products/tricosanoic-acid.html

$$$$

csChFnd80/12052509052D

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5534    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7659    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9783    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1908    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6156    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8281    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6156    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (929)
934

>  <Formula> (929)
C18H34O2

>  <MolWeight> (929)
282.46136

>  <Cat> (929)
S3357

>  <Name> (929)
Elaidic acid

>  <Synonyms> (929)
N/A

>  <Target> (929)
Apoptosis related,ROS

>  <Form> (929)
Free Base

>  <CAS> (929)
112-79-8

>  <URL> (929)
https://www.selleckchem.com/products/elaidic-acid.html

$$$$

csChFnd80/12052509052D

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.7049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0706    8.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    8.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    7.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   10.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    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
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (930)
935

>  <Formula> (930)
C24H38O4

>  <MolWeight> (930)
390.55612

>  <Cat> (930)
S3360

>  <Name> (930)
Bis(2-ethylhexyl) phthalate

>  <Synonyms> (930)
Dioctyl phthalate, DOP, Diplast O, ESBO-D 82, Ergoplast FDO, Ergoplast FDO-S, Etalon

>  <Target> (930)
DNA/RNA Synthesis

>  <Form> (930)
Phthalate

>  <CAS> (930)
117-81-7

>  <URL> (930)
https://www.selleckchem.com/products/bis-2-ethylhexyl-phthalate.html

$$$$

csChFnd80/12052509052D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.1000    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3125    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  6  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  6  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  6  0  0  0
  5  6  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
M  END
>  <Mol_ID> (931)
936

>  <Formula> (931)
C15H24

>  <MolWeight> (931)
204.35106

>  <Cat> (931)
S6957

>  <Name> (931)
¦Â-Elemene

>  <Synonyms> (931)
(-)-¦Â-Elemene, Levo-¦Â-elemene

>  <Target> (931)
Apoptosis related,Autophagy

>  <Form> (931)
Free Base

>  <CAS> (931)
515-13-9

>  <URL> (931)
https://www.selleckchem.com/products/b-elemene.html

$$$$

csChFnd80/12052509052D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.5063    5.9937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6770    3.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4530    4.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896    9.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3207    6.9015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9584    8.2538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3623    6.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0302    5.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8050    7.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1908    6.4724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6897   10.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7495    4.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0650    4.1362    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3081    2.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1374    5.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6236    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2357    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8667    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4787    0.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7943    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  5  4  1  6  0  0  0
  6  4  1  1  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (932)
937

>  <Formula> (932)
C17H23NO3

>  <MolWeight> (932)
289.36942

>  <Cat> (932)
S4713

>  <Name> (932)
Atropine

>  <Synonyms> (932)
N/A

>  <Target> (932)
AChR

>  <Form> (932)
Free Base

>  <CAS> (932)
51-55-8

>  <URL> (932)
http://www.selleckchem.com/products/atropine.html

$$$$

csChFnd80/12052509052D

 22 22  0  0  0  0  0  0  0  0999 V2000
   12.2002    3.9512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9260    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8389    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9390    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0054    4.4913    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.1725    4.5059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3851    2.4059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3850    6.6013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2390    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.1087    3.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7971    5.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4705    2.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0065    1.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2893    5.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6018    4.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0492    2.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3900    1.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3850    5.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5976    3.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1726    3.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9643    2.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 10  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  2  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  2  0  0  0  0
  9 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (933)
938

>  <Formula> (933)
C12H17N5O4S

>  <MolWeight> (933)
327.35948

>  <Cat> (933)
S5955

>  <Name> (933)
Thiamine nitrate

>  <Synonyms> (933)
Vitamin B1 nitrate

>  <Target> (933)
Vitamin

>  <Form> (933)
Nitrate

>  <CAS> (933)
532-43-4

>  <URL> (933)
http://www.selleckchem.com/products/thiamine-nitrate.html

$$$$

csChFnd80/12052509052D

 23 24  0  0  0  0  0  0  0  0999 V2000
    4.6623    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    7.3640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3623    9.1543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4342    6.1041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071    8.7335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4949    6.9314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3623    7.7543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2295    6.9314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3937    5.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981    7.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
 12  2  1  6  0  0  0
 16  2  1  6  0  0  0
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  3 20  1  0  0  0  0
 13  4  1  6  0  0  0
 14  5  1  1  0  0  0
 17  6  1  6  0  0  0
 18  7  1  1  0  0  0
 19  8  1  6  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 22  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  1  1  0  0  0
M  END
>  <Mol_ID> (934)
939

>  <Formula> (934)
C12H22O11

>  <MolWeight> (934)
342.29648

>  <Cat> (934)
S3598

>  <Name> (934)
Sucrose

>  <Synonyms> (934)
D-(+)-Saccharose

>  <Target> (934)
Others

>  <Form> (934)
Free Base

>  <CAS> (934)
57-50-1

>  <URL> (934)
http://www.selleckchem.com/products/sucrose.html

$$$$

csChFnd80/12052509052D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.3257    4.7076    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.4326    6.3544    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9089    9.8986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.2000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5574    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7700    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    7.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968    4.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860    8.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7700    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  2  0  0  0  0
  5 16  2  0  0  0  0
  5 18  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (935)
940

>  <Formula> (935)
C12H17ClN4OS

>  <MolWeight> (935)
300.80758

>  <Cat> (935)
S4486

>  <Name> (935)
Thiamine monochloride

>  <Synonyms> (935)
Vitamin B1

>  <Target> (935)
Vitamin

>  <Form> (935)
Monochloride

>  <CAS> (935)
59-43-8

>  <URL> (935)
http://www.selleckchem.com/products/thiamine-monochloride.html

$$$$

csChFnd80/12052509052D

 63 62  0  0  0  0  0  0  0  0999 V2000
   20.6118   13.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9745   12.6003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1869   10.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8244   11.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620   14.7003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3994    8.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6742   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8866   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4616   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9489   16.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1613   17.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0990   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    9.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5495    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6997    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2492   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9745    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3115   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7365   14.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3739   19.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   11.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0368   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9745    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5240   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7365   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3739   21.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3994   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1869   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3994   11.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8244   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   37.5863   21.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 55  1  0  0  0  0
  1 58  1  0  0  0  0
  2 56  1  0  0  0  0
  2 59  1  0  0  0  0
  3 57  1  0  0  0  0
  3 60  1  0  0  0  0
  4 58  2  0  0  0  0
  5 59  2  0  0  0  0
  6 60  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 31  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
 26 38  1  0  0  0  0
 27 39  1  0  0  0  0
 28 40  1  0  0  0  0
 29 41  1  0  0  0  0
 30 42  1  0  0  0  0
 31 43  1  0  0  0  0
 32 44  1  0  0  0  0
 33 45  1  0  0  0  0
 34 46  1  0  0  0  0
 35 51  1  0  0  0  0
 36 52  1  0  0  0  0
 37 47  1  0  0  0  0
 38 48  1  0  0  0  0
 39 49  1  0  0  0  0
 40 50  1  0  0  0  0
 41 53  1  0  0  0  0
 42 54  1  0  0  0  0
 43 58  1  0  0  0  0
 44 59  1  0  0  0  0
 45 60  1  0  0  0  0
 46 47  2  0  0  0  0
 48 61  1  0  0  0  0
 49 62  1  0  0  0  0
 50 63  1  0  0  0  0
 51 53  2  0  0  0  0
 52 54  2  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
M  END
>  <Mol_ID> (936)
941

>  <Formula> (936)
C57H104O6

>  <MolWeight> (936)
885.43206

>  <Cat> (936)
S3590

>  <Name> (936)
Triolein

>  <Synonyms> (936)
N/A

>  <Target> (936)
Interleukins,MMP,ROS

>  <Form> (936)
Free Base

>  <CAS> (936)
122-32-7

>  <URL> (936)
http://www.selleckchem.com/products/triolein.html

$$$$

csChFnd80/12052509052D

 10  9  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (937)
942

>  <Formula> (937)
C7H19N3

>  <MolWeight> (937)
145.24586

>  <Cat> (937)
S3569

>  <Name> (937)
Spermidine

>  <Synonyms> (937)
N/A

>  <Target> (937)
Autophagy

>  <Form> (937)
Free Base

>  <CAS> (937)
124-20-9

>  <URL> (937)
http://www.selleckchem.com/products/spermidine.html

$$$$

csChFnd80/12052509052D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.9445    4.9483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    2.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3374    6.6501    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.1569    0.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5498    7.3501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3693    4.9483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7214    4.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4947    6.5772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6687    9.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9031    5.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4563    8.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    4.2483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8102    7.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    2.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8825    6.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3693    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445    0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3693    0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 18  2  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  6  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  1  0  0  0
  8 10  1  0  0  0  0
  8 13  1  1  0  0  0
  9 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (938)
943

>  <Formula> (938)
C20H24N2O2

>  <MolWeight> (938)
324.41676

>  <Cat> (938)
S4495

>  <Name> (938)
Quinine

>  <Synonyms> (938)
N/A

>  <Target> (938)
Potassium Channel

>  <Form> (938)
Free Base

>  <CAS> (938)
130-95-0

>  <URL> (938)
http://www.selleckchem.com/products/quinine.html

$$$$

csChFnd80/12052509052D

 24 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3588    2.7240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  1  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
    1.2125    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8499    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0623    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0623    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
 16  2  1  6  0  0  0
 18  2  1  6  0  0  0
 13  3  1  1  0  0  0
 14  4  1  6  0  0  0
 15  5  1  6  0  0  0
 19  6  1  1  0  0  0
 21  7  1  6  0  0  0
  8 20  1  0  0  0  0
 22  9  1  1  0  0  0
 10 23  1  0  0  0  0
 11 24  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 20  1  1  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (939)
944

>  <Formula> (939)
C12H24O12

>  <MolWeight> (939)
360.31176

>  <Cat> (939)
S4496

>  <Name> (939)
Maltose monohydrate

>  <Synonyms> (939)
Maltobiose, Malt Sugar, Beta-Maltose, D-Maltose

>  <Target> (939)
Others

>  <Form> (939)
Monohydrate

>  <CAS> (939)
6363-53-7

>  <URL> (939)
http://www.selleckchem.com/products/maltose-monohydrate.html

$$$$

csChFnd80/12052509052D

 12 10  0  0  0  0  0  0  0  0999 V2000
    3.5158    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.5627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.2627    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    1.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    3.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  2  1  6  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (940)
945

>  <Formula> (940)
C7H16ClNO3

>  <MolWeight> (940)
197.65984

>  <Cat> (940)
S5922

>  <Name> (940)
L-Carnitine hydrochloride

>  <Synonyms> (940)
(R)-Carnitine hydrochloride, Levocarnitine hydrochloride

>  <Target> (940)
Leukotriene

>  <Form> (940)
Hydrochloride

>  <CAS> (940)
6645-46-1

>  <URL> (940)
http://www.selleckchem.com/products/l-carnitine-hydrochloride.html

$$$$

csChFnd80/12052509052D

 67 72  0  0  0  0  0  0  0  0999 V2000
   18.4211    2.6490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1252    3.8035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0286    2.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1293    1.4163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5162    3.8056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3820    5.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5809    2.8016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4917    1.4625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4819    0.2424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1976    2.6431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0532    6.2845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9223    3.9096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9270    1.6861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1558    0.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6772    2.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6542    3.9310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6263    1.6989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6370    0.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1870    2.6757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0026    2.7731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9222    5.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8314    0.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8901    3.8986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.8802    1.5337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6325    2.6906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5593    6.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2934    3.9209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1980    5.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2771    1.5457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.1394    0.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9770    2.5165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.9786    2.7425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.9233    6.3727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9516    0.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2390    3.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3018    1.3181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.4010    2.6583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8723    3.6684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8926    1.2855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0384    0.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8648    2.6449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1788    2.5081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1195    4.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1801    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5078    3.8348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.6059    1.5155    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7149    2.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8085    6.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.8698    3.9498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7314    5.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9498    1.5997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.0084    0.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2984    2.6160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.5896    2.7374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.5016    6.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6641    0.3772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5809    3.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    1.4113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   34.0671    2.7707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000    3.7780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1999    1.4070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3704    0.1347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5163    2.6116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4207    5.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4916    0.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199    6.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  7  3  1  6  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  6  0  0  0
  8 10  1  0  0  0  0
 10 15  1  6  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  6  0  0  0
 19 15  1  6  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 17 22  1  1  0  0  0
 17 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  6  0  0  0
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  1  0  0  0
 24 29  1  0  0  0  0
 24 30  1  1  0  0  0
 31 25  1  6  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  6  0  0  0
 29 32  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  6  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  6  0  0  0
 41 37  1  6  0  0  0
 38 42  1  0  0  0  0
 38 43  1  1  0  0  0
 39 44  1  1  0  0  0
 39 42  1  0  0  0  0
 41 45  1  0  0  0  0
 41 46  1  0  0  0  0
 42 47  1  6  0  0  0
 43 48  1  0  0  0  0
 45 49  1  0  0  0  0
 45 50  1  1  0  0  0
 46 51  1  0  0  0  0
 46 52  1  1  0  0  0
 53 47  1  6  0  0  0
 49 54  1  0  0  0  0
 50 55  1  0  0  0  0
 51 56  1  6  0  0  0
 51 54  1  0  0  0  0
 53 57  1  0  0  0  0
 53 58  1  0  0  0  0
 54 59  1  6  0  0  0
 57 60  1  0  0  0  0
 58 61  1  0  0  0  0
 58 62  1  6  0  0  0
 60 63  1  0  0  0  0
 60 64  1  1  0  0  0
 61 65  1  1  0  0  0
 61 63  1  0  0  0  0
 63 66  1  6  0  0  0
 64 67  1  0  0  0  0
M  END
>  <Mol_ID> (941)
946

>  <Formula> (941)
C36H62O31

>  <MolWeight> (941)
990.85888

>  <Cat> (941)
S9197

>  <Name> (941)
Maltohexaose

>  <Synonyms> (941)
Amylohexaose

>  <Target> (941)
Others

>  <Form> (941)
Free Base

>  <CAS> (941)
34620-77-4

>  <URL> (941)
http://www.selleckchem.com/products/maltohexaose.html

$$$$

csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (942)
947

>  <Formula> (942)
C10H10O

>  <MolWeight> (942)
146.1858

>  <Cat> (942)
S9478

>  <Name> (942)
Trans-4-Phenyl-3-buten-2-one

>  <Synonyms> (942)
trans-Benzylideneacetone, trans-Benzalacetone, trans-Benzylideneacetone

>  <Target> (942)
Phospholipase (e.g. PLA)

>  <Form> (942)
Free Base

>  <CAS> (942)
1896-62-4

>  <URL> (942)
http://www.selleckchem.com/products/trans-4-phenyl-3-buten-2-one.html

$$$$

csChFnd80/12052509052D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.1326    4.9441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2651    5.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8325    7.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    7.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5966    5.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8877    3.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1674    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8359    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2192    3.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5448    1.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2134    2.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5505    3.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8820    2.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  7  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  3  0  0  0  0
 11 12  1  0  0  0  0
 12 14  3  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (943)
948

>  <Formula> (943)
C13H10O

>  <MolWeight> (943)
182.2179

>  <Cat> (943)
E0008

>  <Name> (943)
Atractylodin

>  <Synonyms> (943)
Atractydin

>  <Target> (943)
Interleukins

>  <Form> (943)
Free Base

>  <CAS> (943)
55290-63-6

>  <URL> (943)
http://www.selleckchem.com/products/atractylodin.html

$$$$

csChFnd80/12052509052D

 14 16  0  0  0  0  0  0  0  0999 V2000
    3.3970    3.1231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7938    1.6121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0690    1.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843    2.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7250    1.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095    2.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8491    2.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8043    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9447    2.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4327    0.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612    0.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2496    3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <Mol_ID> (944)
949

>  <Formula> (944)
C12H10N2

>  <MolWeight> (944)
182.2212

>  <Cat> (944)
E0009

>  <Name> (944)
Harmane

>  <Synonyms> (944)
Harman, Aribine, Aribin, Locuturine, Locuturin, Loturine, Passiflorin, 1-Methylnorharman, NSC 54439

>  <Target> (944)
MAO

>  <Form> (944)
Free Base

>  <CAS> (944)
486-84-0

>  <URL> (944)
http://www.selleckchem.com/products/harmane.html

$$$$

csChFnd80/12052509052D

 35 39  0  0  0  0  0  0  0  0999 V2000
    1.2123    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.3123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0621    4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.0123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.4123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9784    4.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7398    6.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1704    7.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    7.4818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8414    8.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2739    9.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    8.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.1123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    4.7123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.4123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.8123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.0123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.3123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.6123    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
  1  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  1  0  0  0
  4  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  6  0  0  0
 17 25  1  0  0  0  0
 25 27  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 11 31  1  0  0  0  0
 31 32  1  0  0  0  0
  3 32  1  0  0  0  0
  7 32  1  0  0  0  0
 32 33  1  1  0  0  0
  1 34  2  0  0  0  0
 31 35  1  6  0  0  0
M  END
>  <Mol_ID> (945)
950

>  <Formula> (945)
C30H48O

>  <MolWeight> (945)
424.70152

>  <Cat> (945)
E0020

>  <Name> (945)
Lupenone

>  <Synonyms> (945)
Lup-20(29)-en-3-one, lupeone

>  <Target> (945)
Akt,Apoptosis related,Immunology & Inflammation related,PI3K

>  <Form> (945)
Free Base

>  <CAS> (945)
1617-70-5

>  <URL> (945)
http://www.selleckchem.com/products/lupenone.html

$$$$

csChFnd80/12052509052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    8.4753    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8987    4.1956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0515    4.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8420    3.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2579    3.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    4.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2579    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    5.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    3.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4753    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6942    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6830    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    6.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    4.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    5.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (946)
951

>  <Formula> (946)
C14H14O3

>  <MolWeight> (946)
230.25916

>  <Cat> (946)
S6927

>  <Name> (946)
Dihydroresveratrol

>  <Synonyms> (946)
N/A

>  <Target> (946)
Estrogen/progestogen Receptor

>  <Form> (946)
Free Base

>  <CAS> (946)
58436-28-5

>  <URL> (946)
http://www.selleckchem.com/products/dihydroresveratrol.html

$$$$

csChFnd80/12052509052D

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <Mol_ID> (947)
952

>  <Formula> (947)
C9H6O4

>  <MolWeight> (947)
178.14154

>  <Cat> (947)
E0023

>  <Name> (947)
5,7-Dihydroxychromone

>  <Synonyms> (947)
DHC

>  <Target> (947)
Nrf2

>  <Form> (947)
Free Base

>  <CAS> (947)
31721-94-5

>  <URL> (947)
http://www.selleckchem.com/products/5-7-dihydroxychromone.html

$$$$

csChFnd80/12052509052D

 19 22  0  0  0  0  0  0  0  0999 V2000
    7.2634    4.8311    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2204    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0811    4.1485    0.0000 N   0  3  1  0  0  0  0  0  0  0  0  0
    2.4580    2.0964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8460    3.4354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6312    4.1368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8460    2.0971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4580    3.4594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6312    5.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0811    5.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    1.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470    3.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0090    1.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    6.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470    2.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174    4.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    1.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019    3.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  0  0  0
  2 17  2  0  0  0  0
  5  3  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  8  4  1  6  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  1  0  0  0
  7 11  1  0  0  0  0
  7 13  1  1  0  0  0
  8 16  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (948)
953

>  <Formula> (948)
C15H22N2O2

>  <MolWeight> (948)
262.34738

>  <Cat> (948)
E0129

>  <Name> (948)
Oxysophocarpine

>  <Synonyms> (948)
OSC

>  <Target> (948)
Apoptosis related,Immunology & Inflammation related,Nrf2

>  <Form> (948)
Free Base

>  <CAS> (948)
26904-64-3

>  <URL> (948)
http://www.selleckchem.com/products/oxysophocarpine.html

$$$$

csChFnd80/12052509052D

 33 36  0  0  0  0  0  0  0  0999 V2000
    3.6296    4.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0525    4.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0523    1.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    1.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    5.5928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4277    8.3801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5870    8.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7889   10.4936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2935    9.7567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2904   12.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292    1.3941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8447    2.0959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4134    2.0960    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4151    3.4991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8447    3.4988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2067    4.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0525    5.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2432    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114    6.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2432    7.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0102    8.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114    7.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0102    9.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4277    9.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2204   10.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6455   10.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8706    9.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6455   11.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0670   10.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8645   12.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0670   11.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17  2  1  1  0  0  0
  2 19  1  0  0  0  0
 13  3  1  1  0  0  0
 14  4  1  6  0  0  0
 15  5  1  6  0  0  0
  6 18  1  0  0  0  0
  7 18  2  0  0  0  0
  8 22  1  0  0  0  0
  8 26  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  2  0  0  0  0
 11 31  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  1  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (949)
954

>  <Formula> (949)
C21H18O12

>  <MolWeight> (949)
462.36042

>  <Cat> (949)
E0131

>  <Name> (949)
Luteolin-7-O-glucuronide

>  <Synonyms> (949)
Luteolin 7-glucuronide

>  <Target> (949)
Immunology & Inflammation related

>  <Form> (949)
Free Base

>  <CAS> (949)
29741-10-4

>  <URL> (949)
http://www.selleckchem.com/products/luteolin-7-o-glucuronide.html

$$$$

csChFnd80/12052509052D

 14 13  0  0  0  0  0  0  0  0999 V2000
    7.2748    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7623    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3623    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.8249    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    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (950)
955

>  <Formula> (950)
C12H20O2

>  <MolWeight> (950)
196.286

>  <Cat> (950)
E0148

>  <Name> (950)
Linalyl Acetate

>  <Synonyms> (950)
Bergamiol, Bergamol, Linalool acetate

>  <Target> (950)
Immunology & Inflammation related

>  <Form> (950)
Free Base

>  <CAS> (950)
115-95-7

>  <URL> (950)
http://www.selleckchem.com/products/linalyl-acetate.html

$$$$

csChFnd80/12052509052D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.4002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6374    3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  7  4  1  6  0  0  0
  1  8  1  1  0  0  0
  9  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  1  7  1  0  0  0  0
  3 11  1  0  0  0  0
 11 10  1  0  0  0  0
 11  5  1  1  0  0  0
M  END
>  <Mol_ID> (951)
956

>  <Formula> (951)
C6H12O5

>  <MolWeight> (951)
164.15648

>  <Cat> (951)
E0245

>  <Name> (951)
Rhamnose

>  <Synonyms> (951)
L-Rhamnose

>  <Target> (951)
Others

>  <Form> (951)
free base

>  <CAS> (951)
3615-41-6

>  <URL> (951)
http://www.selleckchem.com/products/rhamnose.html

$$$$

csChFnd80/12052509052D

 30 33  0  0  0  0  0  0  0  0999 V2000
    6.0694    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6407    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8549    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6407    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4318    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0694    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8513    3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2768    3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4913    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 26  2  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
 22 29  2  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (952)
957

>  <Formula> (952)
C21H22O9

>  <MolWeight> (952)
418.39398

>  <Cat> (952)
S0936

>  <Name> (952)
Aloin B

>  <Synonyms> (952)
Isobarbaloin

>  <Target> (952)
Antiviral

>  <Form> (952)
free base

>  <CAS> (952)
28371-16-6

>  <URL> (952)
http://www.selleckchem.com/products/aloin-b.html

$$$$

csChFnd80/12052509052D

 22 24  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  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 O   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
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    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
  2 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <Mol_ID> (953)
958

>  <Formula> (953)
C15H10O7

>  <MolWeight> (953)
302.2357

>  <Cat> (953)
E0459

>  <Name> (953)
Robinetin

>  <Synonyms> (953)
3,3',4',5',7-Pentahydroxyflavone

>  <Target> (953)
DNA/RNA Synthesis,Integrase

>  <Form> (953)
free base

>  <CAS> (953)
490-31-3

>  <URL> (953)
http://www.selleckchem.com/products/robinetin.html

$$$$

csChFnd80/12052509052D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.3359    1.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3544    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9650    0.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952    2.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951    2.3610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0594    3.4235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6801    1.0861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308    0.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569    4.8300    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (954)
959

>  <Formula> (954)
C7H12ClNO2

>  <MolWeight> (954)
177.62868

>  <Cat> (954)
E0599

>  <Name> (954)
Arecaidine hydrochloride

>  <Synonyms> (954)
N/A

>  <Target> (954)
GABA Receptor

>  <Form> (954)
hydrochloride

>  <CAS> (954)
6018-28-6

>  <URL> (954)
http://www.selleckchem.com/products/arecaidine-hydrochloide.html

$$$$

csChFnd80/12052509052D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (955)
960

>  <Formula> (955)
C10H16

>  <MolWeight> (955)
136.23404

>  <Cat> (955)
E0650

>  <Name> (955)
¦Ã-Terpinene

>  <Synonyms> (955)
¦Ã-TPN

>  <Target> (955)
Antioxidant

>  <Form> (955)
free base

>  <CAS> (955)
99-85-4

>  <URL> (955)
http://www.selleckchem.com/products/gamma-terpinen.html

$$$$

csChFnd80/12052509052D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283    6.3744    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
A   15
(E)
M  END
>  <Mol_ID> (956)
961

>  <Formula> (956)
C10H10O4R

>  <MolWeight> (956)
194.184

>  <Cat> (956)
E0653

>  <Name> (956)
Trans-ferulic acid

>  <Target> (956)
AMPK

>  <Form> (956)
free base

>  <CAS> (956)
537-98-4

>  <URL> (956)
http://www.selleckchem.com/products/trans-ferulic-acid.html

$$$$

csChFnd80/12052509052D

 29 31  0  0  0  0  0  0  0  0999 V2000
    7.2745    3.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4868    4.1999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6993    3.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6993    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7397    4.4366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1702    5.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7780    5.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.4999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8412    6.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2739    7.9409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1091    4.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9783    2.9304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3543    5.0227    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  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 20 21  1  0  0  0  0
 19 20  1  1  0  0  0
 18 22  1  6  0  0  0
 17 23  1  1  0  0  0
 16 24  1  6  0  0  0
 15 13  1  1  0  0  0
  1 13  1  1  0  0  0
 25 26  1  0  0  0  0
  9 25  1  0  0  0  0
  7 27  1  6  0  0  0
  3 28  1  1  0  0  0
  2 29  1  1  0  0  0
M  END
>  <Mol_ID> (957)
962

>  <Formula> (957)
C16H22O11

>  <MolWeight> (957)
390.33928

>  <Cat> (957)
E0671

>  <Name> (957)
Deacetylasperulosidic acid

>  <Target> (957)
Antioxidant,SOD

>  <Form> (957)
free base

>  <CAS> (957)
14259-55-3

>  <URL> (957)
http://www.selleckchem.com/products/deacetylasperulosidic-acid.html

$$$$

csChFnd80/12052509052D

 20 19  0  0  0  0  0  0  0  0999 V2000
   13.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4745    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3242    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5366    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7490    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9614    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1738    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3863    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1738    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (958)
963

>  <Formula> (958)
C18H30O2

>  <MolWeight> (958)
278.4296

>  <Cat> (958)
E2391

>  <Name> (958)
¦Á-Linolenic acid

>  <Target> (958)
Akt,PI3K

>  <Form> (958)
free base

>  <CAS> (958)
463-40-1

>  <URL> (958)
http://www.selleckchem.com/products/alpha-Linolenic-acid.html

$$$$

csChFnd80/12052509052D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.2615    4.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6264    4.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2339    3.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6264    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2615    1.7774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1669    2.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0724    1.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075    4.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0724    4.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1669    4.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5787    5.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8011    7.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8489    6.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8346    0.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9499    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6122    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1183    8.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4832    7.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3884    8.6252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0235    8.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839    6.5725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941    5.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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
  1 12  1  0  0  0  0
  6 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16  1  2  0  0  0  0
 13  2  2  0  0  0  0
  8 17  2  0  0  0  0
 18 19  1  0  0  0  0
  5 18  1  6  0  0  0
 20 21  1  0  0  0  0
  9 20  1  0  0  0  0
 22 23  1  0  0  0  0
 14 22  1  0  0  0  0
 24 25  1  0  0  0  0
 15 24  1  0  0  0  0
 26 27  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
>  <Mol_ID> (959)
964

>  <Formula> (959)
C21H25NO5

>  <MolWeight> (959)
371.4269

>  <Cat> (959)
E2631

>  <Name> (959)
Colcemid

>  <Synonyms> (959)
Demecolcine

>  <Target> (959)
Apoptosis related

>  <Form> (959)
free base

>  <CAS> (959)
477-30-5

>  <URL> (959)
http://www.selleckchem.com/products/colcemid.html

$$$$

csChFnd80/12052509052D

 13 15  0  0  0  0  0  0  0  0999 V2000
    2.7388    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    3.1948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8776    1.6226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9408    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  1  1  0  0  0  0
M  END
>  <Mol_ID> (960)
965

>  <Formula> (960)
C11H8N2

>  <MolWeight> (960)
168.19462

>  <Cat> (960)
E2632

>  <Name> (960)
Norharmane

>  <Synonyms> (960)
Norharman, ¦Â-Carboline

>  <Target> (960)
MAO

>  <Form> (960)
free base

>  <CAS> (960)
244-63-3

>  <URL> (960)
http://www.selleckchem.com/products/norharmane.html

$$$$

csChFnd80/12052509052D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (961)
966

>  <Formula> (961)
C15H12O

>  <MolWeight> (961)
208.25518

>  <Cat> (961)
E2641

>  <Name> (961)
trans-Chalcone

>  <Target> (961)
Fatty Acid Synthase

>  <Form> (961)
free base

>  <CAS> (961)
614-47-1

>  <URL> (961)
http://www.selleckchem.com/products/trans-chalcone.html

$$$$

csChFnd80/12052509052D

 42 47  0  0  0  0  0  0  0  0999 V2000
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   16.4226    3.8438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2183    5.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 16  1  0  0  0  0
  1 23  1  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
 14  3  1  6  0  0  0
 20  4  1  1  0  0  0
  5 24  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 33  1  0  0  0  0
  9 37  1  0  0  0  0
 10 39  1  0  0  0  0
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 13 14  1  0  0  0  0
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 15 24  2  0  0  0  0
 16 25  1  6  0  0  0
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 29 35  2  0  0  0  0
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 30 33  1  0  0  0  0
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 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (962)
967

>  <Formula> (962)
C30H26O12

>  <MolWeight> (962)
578.52024

>  <Cat> (962)
S3290

>  <Name> (962)
Procyanidin B2

>  <Synonyms> (962)
PCB2

>  <Target> (962)
NLRP3,PPAR

>  <Form> (962)
free base

>  <CAS> (962)
29106-49-8

>  <URL> (962)
http://www.selleckchem.com/products/procyanidin-b2.html

$$$$

csChFnd80/12052509052D

 40 45  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (963)
968

>  <Formula> (963)
C28H38O6

>  <MolWeight> (963)
470.59772

>  <Cat> (963)
S8587

>  <Name> (963)
Withaferin A

>  <Synonyms> (963)
WA, WFA

>  <Target> (963)
NF-¦ÊB

>  <Form> (963)
free base

>  <CAS> (963)
5119-48-2

>  <URL> (963)
http://www.selleckchem.com/products/withaferin-a.html

$$$$

csChFnd80/12052509052D

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M  END
>  <Mol_ID> (964)
969

>  <Formula> (964)
C45H72O16

>  <MolWeight> (964)
869.04358

>  <Cat> (964)
S9014

>  <Name> (964)
Astragaloside¢ñ

>  <Synonyms> (964)
N/A

>  <Target> (964)
Others

>  <Form> (964)
free base

>  <CAS> (964)
84680-75-1

>  <URL> (964)
http://www.selleckchem.com/products/astragaloside-i.html

$$$$

csChFnd80/12052509052D

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M  END
>  <Mol_ID> (965)
970

>  <Formula> (965)
C58H94O26

>  <MolWeight> (965)
1207.35136

>  <Cat> (965)
S9213

>  <Name> (965)
Jujuboside A

>  <Synonyms> (965)
N/A

>  <Target> (965)
Immunology & Inflammation related

>  <Form> (965)
free base

>  <CAS> (965)
55466-04-1

>  <URL> (965)
http://www.selleckchem.com/products/jujuboside-a.html

$$$$

csChFnd80/12052509052D

 48 54  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (966)
971

>  <Formula> (966)
C33H45NO10

>  <MolWeight> (966)
615.7111

>  <Cat> (966)
E0201

>  <Name> (966)
Hypaconitine

>  <Synonyms> (966)
Deoxymesaconitine

>  <Target> (966)
Others

>  <Form> (966)
free base

>  <CAS> (966)
6900-87-4

>  <URL> (966)
http://www.selleckchem.com/products/hypaconitine.html

$$$$

csChFnd80/12052509052D

 70 78  0  0  0  0  0  0  0  0999 V2000
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 59 60  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 62 64  1  0  0  0  0
 63 65  1  0  0  0  0
 64 66  1  0  0  0  0
 65 66  1  0  0  0  0
M  END
>  <Mol_ID> (967)
972

>  <Formula> (967)
C47H74O19

>  <MolWeight> (967)
943.07906

>  <Cat> (967)
E0680

>  <Name> (967)
Deslanoside

>  <Synonyms> (967)
Desacetyllanatoside C

>  <Target> (967)
ATPase

>  <Form> (967)
free base

>  <CAS> (967)
17598-65-1

>  <URL> (967)
http://www.selleckchem.com/products/deslanoside.html

$$$$

csChFnd80/12052509052D

 12 10  0  0  0  0  0  0  0  0999 V2000
    2.4193    2.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048    2.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    0.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    2.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2058    0.1371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8430    2.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    4.3519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0132    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4132    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1747    0.2201    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
A   12
.
M  END
>  <Mol_ID> (968)
973

>  <Formula> (968)
C6H10ClNO2R

>  <MolWeight> (968)
163.6021

>  <Cat> (968)
E2232

>  <Name> (968)
Guvacine hydrochloride

>  <Target> (968)
GABA Receptor

>  <Form> (968)
hydrochloride

>  <CAS> (968)
6027-91-4

>  <URL> (968)
http://www.selleckchem.com/products/guvacine-hydrochloride.html

$$$$

csChFnd80/12052509052D

 31 32  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3993    0.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9994    0.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1863    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1863    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    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
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  5  6  2  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (969)
974

>  <Formula> (969)
C25H28O6

>  <MolWeight> (969)
424.48622

>  <Cat> (969)
E2644

>  <Name> (969)
Tetramethylcurcumin

>  <Synonyms> (969)
FLLL31

>  <Target> (969)
STAT

>  <Form> (969)
free base

>  <CAS> (969)
52328-97-9

>  <URL> (969)
http://www.selleckchem.com/products/tetramethylcurcumin.html

$$$$

csChFnd80/12052509052D

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.0621    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    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
    2.4249    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
    2.4249    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
    9.6993    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (970)
975

>  <Formula> (970)
C20H20O8

>  <MolWeight> (970)
388.368

>  <Cat> (970)
E0250

>  <Name> (970)
Artemitin

>  <Synonyms> (970)
N/A

>  <Target> (970)
Others

>  <Form> (970)
Free base

>  <CAS> (970)
479-90-3

>  <URL> (970)
http://www.selleckchem.com/products/artemitin.html

$$$$

csChFnd80/12052509052D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.7000    1.2124    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
    0.0000    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (971)
976

>  <Formula> (971)
C8H8O2

>  <MolWeight> (971)
136.14792

>  <Cat> (971)
E4074

>  <Name> (971)
p-Toluic acid

>  <Synonyms> (971)
p-Toluic Acid

>  <Target> (971)
Endogenous Metabolite

>  <Form> (971)
free base

>  <CAS> (971)
99-94-5

>  <URL> (971)
https://www.selleckchem.com/products/p-toluic-acid.html

$$$$

csChFnd80/12052509052D

 21 20  0  0  1  0  0  0  0  0999 V2000
   12.6000    4.8497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    6.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    6.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    6.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2125    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
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (972)
977

>  <Formula> (972)
C18H34O3

>  <MolWeight> (972)
298.46076

>  <Cat> (972)
E4092

>  <Name> (972)
Ricinoleic acid

>  <Synonyms> (972)
Ricinoleic acid

>  <Target> (972)
Others

>  <Form> (972)
free base

>  <CAS> (972)
141-22-0

>  <URL> (972)
https://www.selleckchem.com/products/ricinoleic-acid.html

$$$$

csChFnd80/12052509052D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 14  2  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (973)
978

>  <Formula> (973)
C14H8O4

>  <MolWeight> (973)
240.21092

>  <Cat> (973)
E4105

>  <Name> (973)
Quinizarin

>  <Synonyms> (973)
Quinizarin

>  <Target> (973)
Antifungal; DNA/RNA Synthesis

>  <Form> (973)
free base

>  <CAS> (973)
81-64-1

>  <URL> (973)
https://www.selleckchem.com/products/quinizarin.html

$$$$

csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    2.4248    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8001    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8001    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4248    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (974)
979

>  <Formula> (974)
C10H20O

>  <MolWeight> (974)
156.2652

>  <Cat> (974)
E4112

>  <Name> (974)
Menthol

>  <Synonyms> (974)
Menthyl alcohol

>  <Target> (974)
Others

>  <Form> (974)
free base

>  <CAS> (974)
1490-04-6

>  <URL> (974)
https://www.selleckchem.com/products/menthol.html

$$$$

csChFnd80/12052509052D

 11 11  0  0  1  0  0  0  0  0999 V2000
    0.7000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    2.4248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8001    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  6  1  1  6  0  0  0
  4  7  2  0  0  0  0
 11  5  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (975)
980

>  <Formula> (975)
C10H18O

>  <MolWeight> (975)
154.24932

>  <Cat> (975)
E4118

>  <Name> (975)
(-)-Menthone

>  <Synonyms> (975)
(-)-Menthone

>  <Target> (975)
Others

>  <Form> (975)
free base

>  <CAS> (975)
14073-97-3

>  <URL> (975)
https://www.selleckchem.com/products/-menthone.html

$$$$

csChFnd80/12052509052D

 11 12  0  0  0  0  0  0  0  0999 V2000
    5.2098    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5413    2.4659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <Mol_ID> (976)
981

>  <Formula> (976)
C9H7NO

>  <MolWeight> (976)
145.15798

>  <Cat> (976)
E4147

>  <Name> (976)
Indole-3-carboxaldehyde

>  <Synonyms> (976)
Indole-3-carboxaldehyde

>  <Target> (976)
Endogenous Metabolite

>  <Form> (976)
free base

>  <CAS> (976)
487-89-8

>  <URL> (976)
https://www.selleckchem.com/products/indole-3-carboxaldehyde.html

$$$$

csChFnd80/12052509052D

 12 13  0  0  1  0  0  0  0  0999 V2000
    4.4732    3.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9084    1.8147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3352    2.6924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3333    1.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5315    2.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1399    3.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2173    2.3292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3665    1.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828    3.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928    2.7827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  2  6  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  6  0  0  0
M  END
>  <Mol_ID> (977)
982

>  <Formula> (977)
C10H16O

>  <MolWeight> (977)
152.23344

>  <Cat> (977)
E4294

>  <Name> (977)
(-)-CAMPHOR

>  <Synonyms> (977)
(-)-CAMPHOR

>  <Target> (977)
Others

>  <Form> (977)
free base

>  <CAS> (977)
464-48-2

>  <URL> (977)
https://www.selleckchem.com/products/camphor.html

$$$$

csChFnd80/12052509052D

 11 11  0  0  1  0  0  0  0  0999 V2000
    0.7000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    2.4248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8001    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  6  1  1  6  0  0  0
  4  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <Mol_ID> (978)
983

>  <Formula> (978)
C10H14O

>  <MolWeight> (978)
150.21756

>  <Cat> (978)
E4298

>  <Name> (978)
(-)-Carvone

>  <Synonyms> (978)
(-)-Carvone

>  <Target> (978)
Others

>  <Form> (978)
free base

>  <CAS> (978)
6485-40-1

>  <URL> (978)
https://www.selleckchem.com/products/carvone.html

$$$$

csChFnd80/12052509052D

 14 12  0  0  0  0  0  0  0  0999 V2000
    2.4250    5.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250    3.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1250    6.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.1372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.3372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
M  END
>  <Mol_ID> (979)
984

>  <Formula> (979)
C6H10O8

>  <MolWeight> (979)
210.1388

>  <Cat> (979)
E2164

>  <Name> (979)
Citric acid hydrate

>  <Synonyms> (979)
Citric acid monohydrate

>  <Target> (979)
Others

>  <Form> (979)
free base

>  <CAS> (979)
5949-29-1

>  <URL> (979)
https://www.selleckchem.com/products/citric-acid-monohydrate.html

$$$$

csChFnd80/12052509052D

 18 20  0  0  1  0  0  0  0  0999 V2000
    9.7253    2.1442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    1.3923    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
    0.7795    4.3716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0475    1.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879    2.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6170    0.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3005    2.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879    4.2443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0092    0.7749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5128    2.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3005    4.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5128    4.2443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6781    2.1986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    1.2618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1087    3.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    1.9618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7164    3.3312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
 17  2  1  6  0  0  0
 18  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
 14  5  1  6  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (980)
985

>  <Formula> (980)
C10H13N5O3

>  <MolWeight> (980)
251.24192

>  <Cat> (980)
E2419

>  <Name> (980)
2-Deoxyadenosine

>  <Target> (980)
Others

>  <Form> (980)
Free base

>  <CAS> (980)
958-09-8

>  <URL> (980)
https://www.selleckchem.com/products/2--deoxyadenosine.html

$$$$

csChFnd80/12052509052D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (981)
986

>  <Formula> (981)
C9H6O3

>  <MolWeight> (981)
162.14214

>  <Cat> (981)
E2662

>  <Name> (981)
4-Hydroxycoumarin

>  <Synonyms> (981)
4-Hydroxycoumarin

>  <Target> (981)
AChR

>  <Form> (981)
free base

>  <CAS> (981)
1076-38-6

>  <URL> (981)
https://www.selleckchem.com/products/4-hydroxycoumarin.html

$$$$

csChFnd80/12052509052D

 11 11  0  0  1  0  0  0  0  0999 V2000
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6375    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  6  1  1  6  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <Mol_ID> (982)
987

>  <Formula> (982)
C10H16O

>  <MolWeight> (982)
152.23344

>  <Cat> (982)
E4046

>  <Name> (982)
(S)-(?)-Perillyl alcohol

>  <Synonyms> (982)
(-)-Perillyl alcohol

>  <Target> (982)
Ras

>  <Form> (982)
Free base

>  <CAS> (982)
18457-55-1

>  <URL> (982)
https://www.selleckchem.com/products/s-perillyl-alcohol.html

$$$$

csChFnd80/12052509052D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (983)
988

>  <Formula> (983)
C8H8O2

>  <MolWeight> (983)
136.14792

>  <Cat> (983)
E4048

>  <Name> (983)
Phenyl acetate

>  <Synonyms> (983)
Phenyl acetate

>  <Target> (983)
Others

>  <Form> (983)
free base

>  <CAS> (983)
122-79-2

>  <URL> (983)
https://www.selleckchem.com/products/phenyl-acetate.html

$$$$

csChFnd80/12052509052D

  9  9  0  0  1  0  0  0  0  0999 V2000
    3.4282    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6408    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458    0.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9369    1.5305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    3.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  5  1  1  1  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (984)
989

>  <Formula> (984)
C6H11NO2

>  <MolWeight> (984)
129.15704

>  <Cat> (984)
E4050

>  <Name> (984)
Hygric acid

>  <Synonyms> (984)
N-Methyl-L-proline

>  <Target> (984)
Others

>  <Form> (984)
Free base

>  <CAS> (984)
475-11-6

>  <URL> (984)
https://www.selleckchem.com/products/hygric-acid.html

$$$$

csChFnd80/12052509052D

 13 14  0  0  1  0  0  0  0  0999 V2000
    2.3437    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7848    0.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3011    3.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5007    1.3793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1000    1.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013    2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8006    2.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    2.5908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5011    3.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005    3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2009    0.1670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  6  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9  8  1  6  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (985)
990

>  <Formula> (985)
C10H14O

>  <MolWeight> (985)
150.21756

>  <Cat> (985)
E4062

>  <Name> (985)
(?)-Myrtenal

>  <Synonyms> (985)
(1R)-(?)-Myrtenal

>  <Target> (985)
Others

>  <Form> (985)
free base

>  <CAS> (985)
18486-69-6

>  <URL> (985)
https://www.selleckchem.com/products/myrtenal.html

$$$$

csChFnd80/12052509052D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.6371    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (986)
991

>  <Formula> (986)
C11H22O2

>  <MolWeight> (986)
186.29118

>  <Cat> (986)
E4064

>  <Name> (986)
Ethyl nonanoate

>  <Synonyms> (986)
Ethyl nonanoate

>  <Target> (986)
Others

>  <Form> (986)
Free base

>  <CAS> (986)
123-29-5

>  <URL> (986)
https://www.selleckchem.com/products/ethyl-nonanoate.html

$$$$

csChFnd80/12052509052D

 11 11  0  0  1  0  0  0  0  0999 V2000
    5.0162    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2287    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    4.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    2.1001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5913    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789    3.5001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  6  1  1  6  0  0  0
 11  4  1  1  0  0  0
 11  5  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (987)
992

>  <Formula> (987)
C10H16O

>  <MolWeight> (987)
152.23344

>  <Cat> (987)
E4069

>  <Name> (987)
cis-Isolimonenol

>  <Synonyms> (987)
(1S,4R)-p-Mentha-2,8-dien-1-ol

>  <Target> (987)
Others

>  <Form> (987)
Free base

>  <CAS> (987)
22972-51-6

>  <URL> (987)
https://www.selleckchem.com/products/cis-isolimonenol.html

$$$$

csChFnd80/12052509052D

 12 13  0  0  0  0  0  0  0  0999 V2000
    5.7917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (988)
993

>  <Formula> (988)
C8H6O4

>  <MolWeight> (988)
166.13084

>  <Cat> (988)
E4070

>  <Name> (988)
Piperonylic acid

>  <Synonyms> (988)
Piperonylic acid

>  <Target> (988)
P450

>  <Form> (988)
Free base

>  <CAS> (988)
94-53-1

>  <URL> (988)
https://www.selleckchem.com/products/piperonylic-acid.html

$$$$

csChFnd80/12052509052D

 25 24  0  0  0  0  0  0  0  0999 V2000
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1868    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3991    4.2000    0.0000 C   0  0  3  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
   20.6116    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3991    5.6000    0.0000 O   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
   21.8240    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (989)
994

>  <Formula> (989)
C21H38O4

>  <MolWeight> (989)
354.52402

>  <Cat> (989)
E4072

>  <Name> (989)
1-Linoleoyl Glycerol

>  <Synonyms> (989)
1-Linoleoyl Glycerol

>  <Target> (989)
Phospholipase

>  <Form> (989)
free base

>  <CAS> (989)
2277-28-3

>  <URL> (989)
https://www.selleckchem.com/products/1-linoleoyl-glycerol.html

$$$$

csChFnd80/12052509052D

  7  7  0  0  0  0  0  0  0  0999 V2000
    3.4282    2.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6408    1.6833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    1.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (990)
995

>  <Formula> (990)
C5H4O2

>  <MolWeight> (990)
96.08406

>  <Cat> (990)
E4073

>  <Name> (990)
3-Furaldehyde

>  <Synonyms> (990)
3-Furancarboxaldehyde

>  <Target> (990)
Others

>  <Form> (990)
Free base

>  <CAS> (990)
498-60-2

>  <URL> (990)
https://www.selleckchem.com/products/3-furaldehyde.html

$$$$

csChFnd80/12052509052D

  9  9  0  0  0  0  0  0  0  0999 V2000
    4.8498    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (991)
996

>  <Formula> (991)
C8H8O

>  <MolWeight> (991)
120.14852

>  <Cat> (991)
E4075

>  <Name> (991)
m-Tolualdehyde

>  <Synonyms> (991)
3-Methylbenzaldehyde

>  <Target> (991)
Others

>  <Form> (991)
Free base

>  <CAS> (991)
620-23-5

>  <URL> (991)
https://www.selleckchem.com/products/m-tolualdehyde.html

$$$$

csChFnd80/12052509052D

 13 14  0  0  0  0  0  0  0  0999 V2000
    5.2098    2.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5413    2.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9187    4.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5816    3.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <Mol_ID> (992)
997

>  <Formula> (992)
C10H9NO2

>  <MolWeight> (992)
175.18396

>  <Cat> (992)
E4077

>  <Name> (992)
Methyl indole-3-carboxylate

>  <Synonyms> (992)
Methyl 3-indolecarboxylate

>  <Target> (992)
Others

>  <Form> (992)
free base

>  <CAS> (992)
942-24-5

>  <URL> (992)
https://www.selleckchem.com/products/methyl-indole-3-carboxylate.html

$$$$

csChFnd80/12052509052D

 16 17  0  0  1  0  0  0  0  0999 V2000
    2.4248    1.5624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0271    3.9168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9349    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.9624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1286    3.5318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960    1.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.4914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3655    1.2790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.6623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  9  2  1  6  0  0  0
 10  4  1  1  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  6  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (993)
998

>  <Formula> (993)
C9H13N3O4

>  <MolWeight> (993)
227.21722

>  <Cat> (993)
E4082

>  <Name> (993)
2'-Deoxycytidine

>  <Synonyms> (993)
2'-Deoxycytidine monohydrate

>  <Target> (993)
Endogenous Metabolite

>  <Form> (993)
free base

>  <CAS> (993)
951-77-9

>  <URL> (993)
https://www.selleckchem.com/products/2-deoxycytidine.html

$$$$

csChFnd80/12052509052D

 10  9  0  0  1  0  0  0  0  0999 V2000
    3.6374    1.4000    0.0000 C   0  0  2  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
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
>  <Mol_ID> (994)
999

>  <Formula> (994)
C5H10O5

>  <MolWeight> (994)
150.1299

>  <Cat> (994)
E4083

>  <Name> (994)
D-arabinose

>  <Synonyms> (994)
D-Arabinose

>  <Target> (994)
Others

>  <Form> (994)
free base

>  <CAS> (994)
10323-20-3

>  <URL> (994)
https://www.selleckchem.com/products/d-arabinose.html

$$$$

csChFnd80/12052509052D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (995)
1000

>  <Formula> (995)
C7H8O6

>  <MolWeight> (995)
188.13482

>  <Cat> (995)
E4084

>  <Name> (995)
Gallic acid (hydrate)

>  <Synonyms> (995)
3,4,5-Trihydroxybenzoic acid

>  <Target> (995)
COX

>  <Form> (995)
Free base

>  <CAS> (995)
5995-86-8

>  <URL> (995)
https://www.selleckchem.com/products/gallic-acid-hydrate.html

$$$$

csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (996)
1001

>  <Formula> (996)
C8H8O3

>  <MolWeight> (996)
152.14732

>  <Cat> (996)
E4086

>  <Name> (996)
p-Anisic acid

>  <Synonyms> (996)
4-Methoxybenzoic acid

>  <Target> (996)
antibacterial

>  <Form> (996)
free base

>  <CAS> (996)
100-09-4

>  <URL> (996)
https://www.selleckchem.com/products/p-anisic-acid.html

$$$$

csChFnd80/12052509052D

 12 13  0  0  0  0  0  0  0  0999 V2000
    4.4732    3.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9084    1.8147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3352    2.6924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3333    1.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5315    2.0677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1399    3.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2173    2.3292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3665    1.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828    3.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928    2.7827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  2  6  1  0  0  0  0
  3  6  1  0  0  0  0
  7  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  1  0  0  0
M  END
>  <Mol_ID> (997)
1002

>  <Formula> (997)
C10H18O

>  <MolWeight> (997)
154.24932

>  <Cat> (997)
E4090

>  <Name> (997)
Isoborneol

>  <Synonyms> (997)
Isoborneol

>  <Target> (997)
HSV

>  <Form> (997)
free base

>  <CAS> (997)
124-76-5

>  <URL> (997)
https://www.selleckchem.com/products/isoborneol.html

$$$$

csChFnd80/12052509052D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.6374    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (998)
1003

>  <Formula> (998)
C6H14O6

>  <MolWeight> (998)
182.17176

>  <Cat> (998)
E4093

>  <Name> (998)
DL-Mannitol

>  <Synonyms> (998)
Mannitol

>  <Target> (998)
Others

>  <Form> (998)
free base

>  <CAS> (998)
87-78-5

>  <URL> (998)
https://www.selleckchem.com/products/dl-mannitol.html

$$$$

csChFnd80/12052509052D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (999)
1004

>  <Formula> (999)
C5H12O

>  <MolWeight> (999)
88.14818

>  <Cat> (999)
E4094

>  <Name> (999)
3-Pentanol

>  <Target> (999)
Anti-infection

>  <Form> (999)
Free base

>  <CAS> (999)
584-02-1

>  <URL> (999)
https://www.selleckchem.com/products/3-pentanol.html

$$$$

csChFnd80/12052509052D

 10  9  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    0.0000    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
    9.6996    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,000)
1005

>  <Formula> (1,000)
C9H18O

>  <MolWeight> (1,000)
142.23862

>  <Cat> (1,000)
E4095

>  <Name> (1,000)
Nonanal

>  <Synonyms> (1,000)
Nonanal

>  <Target> (1,000)
Others

>  <Form> (1,000)
Free base

>  <CAS> (1,000)
124-19-6

>  <URL> (1,000)
https://www.selleckchem.com/products/nonanal.html

$$$$

csChFnd80/12052509052D

  6  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    2.4248    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,001)
1006

>  <Formula> (1,001)
C4H8S2

>  <MolWeight> (1,001)
120.23632

>  <Cat> (1,001)
E4099

>  <Name> (1,001)
1,3-Dithiane

>  <Synonyms> (1,001)
1,3-Dithiane

>  <Target> (1,001)
Endogenous Metabolite;Antibacterial;Anti-infection

>  <Form> (1,001)
free base

>  <CAS> (1,001)
505-23-7

>  <URL> (1,001)
https://www.selleckchem.com/products/1-3-dithiane.html

$$$$

csChFnd80/12052509052D

  9 10  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5791    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,002)
1007

>  <Formula> (1,002)
C8H8O

>  <MolWeight> (1,002)
120.14852

>  <Cat> (1,002)
E4100

>  <Name> (1,002)
Coumaran

>  <Synonyms> (1,002)
2,3-Dihydrobenzofuran

>  <Target> (1,002)
AChR

>  <Form> (1,002)
free base

>  <CAS> (1,002)
496-16-2

>  <URL> (1,002)
https://www.selleckchem.com/products/coumaran.html

$$$$

csChFnd80/12052509052D

  7  7  0  0  0  0  0  0  0  0999 V2000
    3.4282    2.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6408    1.6833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    1.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    2.2529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,003)
1008

>  <Formula> (1,003)
C5H5NO

>  <MolWeight> (1,003)
95.0993

>  <Cat> (1,003)
E4101

>  <Name> (1,003)
Pyrrole-2-carboxaldehyde

>  <Synonyms> (1,003)
Pyrrole-2-carboxaldehyde

>  <Target> (1,003)
Others

>  <Form> (1,003)
Free base

>  <CAS> (1,003)
1003-29-8

>  <URL> (1,003)
https://www.selleckchem.com/products/pyrrole-2-carboxaldehyde.html

$$$$

csChFnd80/12052509052D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4248    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,004)
1009

>  <Formula> (1,004)
C2H3Cl3O

>  <MolWeight> (1,004)
149.40362

>  <Cat> (1,004)
E4102

>  <Name> (1,004)
2,2,2-Trichloroethanol

>  <Synonyms> (1,004)
2,2,2-Trichloroethanol

>  <Target> (1,004)
Potassium Channel

>  <Form> (1,004)
Free base

>  <CAS> (1,004)
115-20-8

>  <URL> (1,004)
https://www.selleckchem.com/products/2-2-2-trichloroethanol.html

$$$$

csChFnd80/12052509052D

  7  7  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    1.3587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4913    2.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3587    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,005)
1010

>  <Formula> (1,005)
C5H6O2

>  <MolWeight> (1,005)
98.09994

>  <Cat> (1,005)
E4106

>  <Name> (1,005)
¦Á-Angelica lactone

>  <Synonyms> (1,005)
Alpha-Angelica Lactone

>  <Target> (1,005)
Others

>  <Form> (1,005)
free base

>  <CAS> (1,005)
591-12-8

>  <URL> (1,005)
https://www.selleckchem.com/products/alpha-angelica-lactone.html

$$$$

csChFnd80/12052509052D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.0620    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,006)
1011

>  <Formula> (1,006)
C10H16

>  <MolWeight> (1,006)
136.23404

>  <Cat> (1,006)
E4110

>  <Name> (1,006)
Myrcene

>  <Synonyms> (1,006)
Myrcene

>  <Target> (1,006)
Others

>  <Form> (1,006)
free base

>  <CAS> (1,006)
123-35-3

>  <URL> (1,006)
https://www.selleckchem.com/products/myrcene.html

$$$$

csChFnd80/12052509052D

 20 19  0  0  0  0  0  0  0  0999 V2000
    7.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    6.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    6.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    4.8497    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
   12.6000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,007)
1012

>  <Formula> (1,007)
C18H35NO

>  <MolWeight> (1,007)
281.4766

>  <Cat> (1,007)
E4113

>  <Name> (1,007)
Oleamide

>  <Synonyms> (1,007)
Oleamide

>  <Target> (1,007)
Others

>  <Form> (1,007)
Free base

>  <CAS> (1,007)
301-02-0

>  <URL> (1,007)
https://www.selleckchem.com/products/oleamide.html

$$$$

csChFnd80/12052509052D

 23 23  0  0  1  0  0  0  0  0999 V2000
    4.8498    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6996    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6372    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248    2.1001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.8001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 18  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  1  0  0  0
  4  6  1  0  0  0  0
  4  7  1  6  0  0  0
  6  8  1  0  0  0  0
  6  9  1  6  0  0  0
  8 10  1  0  0  0  0
  8 11  1  6  0  0  0
 10 12  2  0  0  0  0
 20 13  1  1  0  0  0
 14 15  1  0  0  0  0
 21 14  1  6  0  0  0
 22 16  1  6  0  0  0
 23 17  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,008)
1013

>  <Formula> (1,008)
C12H22O11

>  <MolWeight> (1,008)
342.29648

>  <Cat> (1,008)
E4115

>  <Name> (1,008)
Isomaltose

>  <Synonyms> (1,008)
Isomaltose

>  <Target> (1,008)
Others

>  <Form> (1,008)
free base

>  <CAS> (1,008)
499-40-1

>  <URL> (1,008)
https://www.selleckchem.com/products/isomaltose.html

$$$$

csChFnd80/12052509052D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.1000    3.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2125    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
    7.7000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  7  8  2  3  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  CFW   6 B_NG_STER 3
M  END
>  <Mol_ID> (1,009)
1014

>  <Formula> (1,009)
C12H14O3

>  <MolWeight> (1,009)
206.23776

>  <Cat> (1,009)
E4116

>  <Name> (1,009)
Isoeugenol acetate

>  <Synonyms> (1,009)
Isoeugenyl acetate

>  <Target> (1,009)
Antifungal

>  <Form> (1,009)
free base

>  <CAS> (1,009)
93-29-8

>  <URL> (1,009)
https://www.selleckchem.com/products/isoeugenol-acetate.html

$$$$

csChFnd80/12052509052D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4250    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,010)
1015

>  <Formula> (1,010)
C4H10S2

>  <MolWeight> (1,010)
122.2522

>  <Cat> (1,010)
E4117

>  <Name> (1,010)
Methyl propyl disulfide

>  <Synonyms> (1,010)
Methyl propyl disulfide

>  <Target> (1,010)
Others

>  <Form> (1,010)
free base

>  <CAS> (1,010)
2179-60-4

>  <URL> (1,010)
https://www.selleckchem.com/products/methyl-propyl-disulfide.html

$$$$

csChFnd80/12052509052D

  8  8  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,011)
1016

>  <Formula> (1,011)
C6H7NO

>  <MolWeight> (1,011)
109.12588

>  <Cat> (1,011)
E4125

>  <Name> (1,011)
3-Hydroxy-2-methylpyridine

>  <Synonyms> (1,011)
3-Hydroxy-2-methylpyridine

>  <Target> (1,011)
Others

>  <Form> (1,011)
free base

>  <CAS> (1,011)
1121-25-1

>  <URL> (1,011)
https://www.selleckchem.com/products/3-hydroxy-2-methylpyridine.html

$$$$
Sodium ascorbate.cdx
csChFnd80/12052509052D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.5442    4.2732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5442    2.8683    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8803    2.4342    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7061    3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803    4.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1061    3.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129    1.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    2.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    5.0961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1326    4.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    6.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632    5.6559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5613    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  6  0  0  0
  1 13  1  6  0  0  0
M  END
>  <Mol_ID> (1,012)
1017

>  <Formula> (1,012)
C6H10NaO6

>  <MolWeight> (1,012)
201.12977

>  <Cat> (1,012)
S4245

>  <Name> (1,012)
Sodium ascorbate

>  <Synonyms> (1,012)
Sodium Vitamin C

>  <Target> (1,012)
Vitamin

>  <Form> (1,012)
Sodium Salt

>  <CAS> (1,012)
134-03-2

>  <URL> (1,012)
http://selleckchem.com/products/sodium-ascorbate.html

$$$$
Bismuth subcitrate potassium.cdx
csChFnd80/12052509052D

 32 24  0  0  0  0  0  0  0  0999 V2000
    8.5664    2.9021    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7788    3.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9870    2.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7788    4.9972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1953    3.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9870    1.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1995    2.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5476    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5341    4.2263    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.9086    1.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1995    0.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9870    0.1045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4077    0.1069    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.3476    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   14.5917    5.6146    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.1750    6.8542    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    6.8164    4.2875    0.0000 Bi  0  1  0  0  0  0  0  0  0  0  0  0
    6.2330    7.8604    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    9.1959    7.7292    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.3476    5.3813    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5600    4.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7683    5.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500    2.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    2.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    1.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624    2.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624    4.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9707    2.2986    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9123    0.9439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    3.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476    3.7986    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 24 25  1  0  0  0  0
 25 23  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
 21 30  1  0  0  0  0
 30 23  1  0  0  0  0
 24 31  2  0  0  0  0
 24 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,013)
1018

>  <Formula> (1,013)
C12H10BiK5O14+2

>  <MolWeight> (1,013)
782.67128

>  <Cat> (1,013)
S4093

>  <Name> (1,013)
Bismuth Subcitrate Potassium

>  <Synonyms> (1,013)
N/A

>  <Target> (1,013)
Antibiotics,Bacterial

>  <Form> (1,013)
Potassium salt

>  <CAS> (1,013)
880149-29-1

>  <URL> (1,013)
http://selleckchem.com/products/bismuth-subcitrate-potassium.html

$$$$
S4117.cdx
csChFnd80/12052509052D

 18 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.5788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361    2.7398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    3.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361    5.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5619    3.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619    5.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    5.0888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6504    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.6504    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2504    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0504    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6504    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9096    5.0610    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.9096    3.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5096    5.0610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3096    5.0610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9096    6.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,014)
1019

>  <Formula> (1,014)
C5H15N3O8P2

>  <MolWeight> (1,014)
307.135422

>  <Cat> (1,014)
S4117

>  <Name> (1,014)
Histamine Phosphate

>  <Synonyms> (1,014)
Histamine diphosphate

>  <Target> (1,014)
Histamine Receptor

>  <Form> (1,014)
Phosphate

>  <CAS> (1,014)
51-74-1

>  <URL> (1,014)
http://selleckchem.com/products/histamine-phosphate.html

$$$$
S3821 Nuciferine.cdx
csChFnd80/12052509052D

 23 26  0  0  0  0  0  0  0  0999 V2000
    3.6601    4.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8761    3.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    3.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735    5.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    2.0563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0841    4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    2.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    4.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    6.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4611    6.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6722    1.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0801    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    5.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2962    3.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362    1.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    7.6922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    5.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760    2.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0801    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041    2.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0891    8.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    0.6564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  1  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
  9 13  1  0  0  0  0
 10 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,015)
1020

>  <Formula> (1,015)
C19H21NO2

>  <MolWeight> (1,015)
295.37554

>  <Cat> (1,015)
S3821

>  <Name> (1,015)
Nuciferine

>  <Synonyms> (1,015)
Sanjoinine E, (-)-Nuciferine, VLT 049

>  <Target> (1,015)
5-HT Receptor,5-HT Receptor,Dopamine Receptor

>  <Form> (1,015)
free base

>  <CAS> (1,015)
475-83-2

>  <URL> (1,015)
http://selleckchem.com/products/nuciferine.html

$$$$
S3752 isoleucine.cdx
csChFnd80/12052509052D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6380    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4243    2.0998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8484    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,016)
1022

>  <Formula> (1,016)
C6H13NO2

>  <MolWeight> (1,016)
131.17292

>  <Cat> (1,016)
S3752

>  <Name> (1,016)
isoleucine

>  <Synonyms> (1,016)
Ile

>  <Target> (1,016)
Others

>  <Form> (1,016)
free base

>  <CAS> (1,016)
73-32-5

>  <URL> (1,016)
http://selleckchem.com/products/isoleucine.html

$$$$
S3753 L-Leucine.cdx
csChFnd80/12052509052D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6380    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4243    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,017)
1023

>  <Formula> (1,017)
C6H13NO2

>  <MolWeight> (1,017)
131.17292

>  <Cat> (1,017)
S3753

>  <Name> (1,017)
L-Leucine

>  <Synonyms> (1,017)
(S)-Leucine, Leu

>  <Target> (1,017)
mTOR

>  <Form> (1,017)
free base

>  <CAS> (1,017)
61-90-5

>  <URL> (1,017)
http://selleckchem.com/products/l-leucine.html

$$$$
S3891 Vincamine.cdx
csChFnd80/12052509052D

 27 31  0  0  0  0  0  0  0  0999 V2000
    5.0498    4.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657    3.0634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4215    3.8093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6096    5.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    1.7320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7213    3.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8690    2.5287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3382    4.8681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    5.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5119    6.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9521    1.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2270    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    0.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    3.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2370    2.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3201    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    6.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7062    4.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301    6.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286    0.2148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1683    3.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6991    0.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    5.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0249    5.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 27  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  6  0  0  0
  5 13  1  1  0  0  0
  6 14  2  0  0  0  0
  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  6  0  0  0
  7 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  2  0  0  0  0
 10 17  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 23  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 22 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,018)
1024

>  <Formula> (1,018)
C21H26N2O3

>  <MolWeight> (1,018)
354.44274

>  <Cat> (1,018)
S3891

>  <Name> (1,018)
Vincamine

>  <Synonyms> (1,018)
Angiopac, Devincan, Equipur, Minorin, Novicet, Oxybral, Perval, Sostenil, Tripervan

>  <Target> (1,018)
Others

>  <Form> (1,018)
free base

>  <CAS> (1,018)
1617-90-9

>  <URL> (1,018)
http://selleckchem.com/products/vincamine.html

$$$$
S3801 Sodium Houttuyfonate.cdx
csChFnd80/12052509052D

 21 19  0  0  0  0  0  0  0  0999 V2000
   14.5492    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8865    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4865    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.9124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4871    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6496    1.9007    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,019)
1025

>  <Formula> (1,019)
C14H27NaO5S

>  <MolWeight> (1,019)
330.41595

>  <Cat> (1,019)
S3801

>  <Name> (1,019)
Sodium Houttuyfonate

>  <Synonyms> (1,019)
N/A

>  <Target> (1,019)
Anti-infection

>  <Form> (1,019)
sodium salt

>  <CAS> (1,019)
1847-58-1

>  <URL> (1,019)
http://selleckchem.com/products/sodium-houttuyfonate.html

$$$$

csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.8001    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
    4.8498    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,020)
1026

>  <Formula> (1,020)
C9H12O2

>  <MolWeight> (1,020)
152.19038

>  <Cat> (1,020)
E4128

>  <Name> (1,020)
4-Methoxyphenethyl alcohol

>  <Synonyms> (1,020)
p-Methoxyphenethyl alcohol

>  <Target> (1,020)
DNA/RNA Synthesis

>  <Form> (1,020)
Free base

>  <CAS> (1,020)
702-23-8

>  <URL> (1,020)
https://www.selleckchem.com/products/4-methoxyphenethyl-alcohol.html

$$$$

csChFnd80/12052509052D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.7000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9001    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,021)
1027

>  <Formula> (1,021)
C7H9NO

>  <MolWeight> (1,021)
123.15246

>  <Cat> (1,021)
E4129

>  <Name> (1,021)
4-Hydroxybenzylamine

>  <Synonyms> (1,021)
4-HOBA

>  <Target> (1,021)
Endogenous Metabolite

>  <Form> (1,021)
free base

>  <CAS> (1,021)
696-60-6

>  <URL> (1,021)
https://www.selleckchem.com/products/4-hydroxybenzylamine.html

$$$$

csChFnd80/12052509052D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    1.3999    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
    8.4869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    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
   10.9118    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,022)
1028

>  <Formula> (1,022)
C12H24O2

>  <MolWeight> (1,022)
200.31776

>  <Cat> (1,022)
E4130

>  <Name> (1,022)
Methyl undecanoate

>  <Synonyms> (1,022)
METHYL UNDECANOATE

>  <Target> (1,022)
Others

>  <Form> (1,022)
free base

>  <CAS> (1,022)
1731-86-8

>  <URL> (1,022)
https://www.selleckchem.com/products/methyl-undecanoate.html

$$$$

csChFnd80/12052509052D

 15 14  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    1.3999    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
    8.4869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    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
   10.9118    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5489    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7614    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,023)
1029

>  <Formula> (1,023)
C13H26O2

>  <MolWeight> (1,023)
214.34434

>  <Cat> (1,023)
E4131

>  <Name> (1,023)
Methyl laurate

>  <Synonyms> (1,023)
Methyl Laurate

>  <Target> (1,023)
Others

>  <Form> (1,023)
free base

>  <CAS> (1,023)
111-82-0

>  <URL> (1,023)
https://www.selleckchem.com/products/methyl-laurate.html

$$$$

csChFnd80/12052509052D

 16 15  0  0  0  0  0  0  0  0999 V2000
    6.0620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    1.3999    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
    8.4869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5489    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7614    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9738    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,024)
1030

>  <Formula> (1,024)
C14H28O2

>  <MolWeight> (1,024)
228.37092

>  <Cat> (1,024)
E4132

>  <Name> (1,024)
Methyl tridecanoate

>  <Synonyms> (1,024)
Methyl tridecanoate

>  <Target> (1,024)
AChR; Beta Amyloid

>  <Form> (1,024)
free base

>  <CAS> (1,024)
1731-88-0

>  <URL> (1,024)
https://www.selleckchem.com/products/methyl-tridecanoate.html

$$$$

csChFnd80/12052509052D

 17 16  0  0  0  0  0  0  0  0999 V2000
    6.0620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    1.3999    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
    8.4869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5489    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7613    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9738    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1862    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,025)
1031

>  <Formula> (1,025)
C15H30O2

>  <MolWeight> (1,025)
242.3975

>  <Cat> (1,025)
E4133

>  <Name> (1,025)
Methyl myristate

>  <Synonyms> (1,025)
Methyl myristate

>  <Target> (1,025)
Others

>  <Form> (1,025)
free base

>  <CAS> (1,025)
124-10-7

>  <URL> (1,025)
https://www.selleckchem.com/products/methyl-myristate.html

$$$$

csChFnd80/12052509052D

 18 17  0  0  0  0  0  0  0  0999 V2000
    6.0620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5489    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7613    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9738    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1862    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3985    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,026)
1032

>  <Formula> (1,026)
C16H32O2

>  <MolWeight> (1,026)
256.42408

>  <Cat> (1,026)
E4134

>  <Name> (1,026)
Methyl pentadecanoate

>  <Synonyms> (1,026)
Methyl pentadecanoate

>  <Target> (1,026)
Others

>  <Form> (1,026)
free base

>  <CAS> (1,026)
7132-64-1

>  <URL> (1,026)
https://www.selleckchem.com/products/methyl-pentadecanoate.html

$$$$

csChFnd80/12052509052D

 20 19  0  0  0  0  0  0  0  0999 V2000
    7.2744    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5489    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7613    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9736    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1862    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3985    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6109    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8233    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,027)
1033

>  <Formula> (1,027)
C18H36O2

>  <MolWeight> (1,027)
284.47724

>  <Cat> (1,027)
E4135

>  <Name> (1,027)
Methyl heptadecanoate

>  <Synonyms> (1,027)
Methyl heptadecanoate

>  <Target> (1,027)
Others

>  <Form> (1,027)
free base

>  <CAS> (1,027)
1731-92-6

>  <URL> (1,027)
https://www.selleckchem.com/products/methyl-heptadecanoate.html

$$$$

csChFnd80/12052509052D

 16 15  0  0  0  0  0  0  0  0999 V2000
    8.4872    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    0.0000    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
   16.9743    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,028)
1034

>  <Formula> (1,028)
C15H32O

>  <MolWeight> (1,028)
228.41398

>  <Cat> (1,028)
E4137

>  <Name> (1,028)
1-Pentadecanol

>  <Synonyms> (1,028)
1-Pentadecanol

>  <Target> (1,028)
Others

>  <Form> (1,028)
free base

>  <CAS> (1,028)
629-76-5

>  <URL> (1,028)
https://www.selleckchem.com/products/1-pentadecanol.html

$$$$

csChFnd80/12052509052D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,029)
1035

>  <Formula> (1,029)
C6H14O

>  <MolWeight> (1,029)
102.17476

>  <Cat> (1,029)
E4148

>  <Name> (1,029)
4-Methyl-1-pentanol

>  <Synonyms> (1,029)
Isohexanol

>  <Target> (1,029)
Others

>  <Form> (1,029)
Free base

>  <CAS> (1,029)
626-89-1

>  <URL> (1,029)
https://www.selleckchem.com/products/4-methyl-1-pentanol.html

$$$$

csChFnd80/12052509052D

  7  7  0  0  0  0  0  0  0  0999 V2000
    3.4282    2.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6408    1.6833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    1.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,030)
1036

>  <Formula> (1,030)
C5H6O2

>  <MolWeight> (1,030)
98.09994

>  <Cat> (1,030)
E4151

>  <Name> (1,030)
3-Furanmethanol

>  <Synonyms> (1,030)
Furan-3-methanol

>  <Target> (1,030)
Others

>  <Form> (1,030)
Free base

>  <CAS> (1,030)
4412-91-3

>  <URL> (1,030)
https://www.selleckchem.com/products/3-furanmethanol.html

$$$$

csChFnd80/12052509052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,031)
1037

>  <Formula> (1,031)
C10H12O2

>  <MolWeight> (1,031)
164.20108

>  <Cat> (1,031)
E4153

>  <Name> (1,031)
Methyl 3-phenylpropanoate

>  <Synonyms> (1,031)
Methyl 3-phenylpropanoate

>  <Target> (1,031)
Endogenous Metabolite

>  <Form> (1,031)
free base

>  <CAS> (1,031)
103-25-3

>  <URL> (1,031)
https://www.selleckchem.com/products/methyl-3-phenylpropanoate.html

$$$$

csChFnd80/12052509052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,032)
1038

>  <Formula> (1,032)
C15H12O2

>  <MolWeight> (1,032)
224.25458

>  <Cat> (1,032)
E4162

>  <Name> (1,032)
Dibenzoylmethane

>  <Synonyms> (1,032)
1,3-Diphenylpropane-1,3-dione

>  <Target> (1,032)
Nrf2

>  <Form> (1,032)
Free base

>  <CAS> (1,032)
120-46-7

>  <URL> (1,032)
https://www.selleckchem.com/products/dibenzoylmethane.html

$$$$

csChFnd80/12052509052D

 14 13  0  0  0  0  0  0  0  0999 V2000
    4.8496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,033)
1039

>  <Formula> (1,033)
C13H26O

>  <MolWeight> (1,033)
198.34494

>  <Cat> (1,033)
E4163

>  <Name> (1,033)
2-Tridecanone

>  <Synonyms> (1,033)
2-Tridecanone

>  <Target> (1,033)
Others

>  <Form> (1,033)
free base

>  <CAS> (1,033)
593-08-8

>  <URL> (1,033)
https://www.selleckchem.com/products/2-tridecanone.html

$$$$

csChFnd80/12052509052D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,034)
1040

>  <Formula> (1,034)
C8H14O

>  <MolWeight> (1,034)
126.19616

>  <Cat> (1,034)
E4168

>  <Name> (1,034)
Sulcatone

>  <Synonyms> (1,034)
Sulcatone

>  <Target> (1,034)
Endogenous Metabolite

>  <Form> (1,034)
free base

>  <CAS> (1,034)
110-93-0

>  <URL> (1,034)
https://www.selleckchem.com/products/sulcatone.html

$$$$

csChFnd80/12052509052D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,035)
1041

>  <Formula> (1,035)
C6H6O3

>  <MolWeight> (1,035)
126.11004

>  <Cat> (1,035)
E4170

>  <Name> (1,035)
1,2,4-Trihydroxybenzene

>  <Synonyms> (1,035)
Hydroxyhydroquinone

>  <Target> (1,035)
Calcium Channel

>  <Form> (1,035)
Free base

>  <CAS> (1,035)
533-73-3

>  <URL> (1,035)
https://www.selleckchem.com/products/1-2-4-trihydroxybenzene.html

$$$$

csChFnd80/12052509052D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    1.2125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,036)
1042

>  <Formula> (1,036)
C7H10N2

>  <MolWeight> (1,036)
122.1677

>  <Cat> (1,036)
E4171

>  <Name> (1,036)
2,3,5-Trimethylpyrazine

>  <Synonyms> (1,036)
2,3,5-Trimethylpyrazine

>  <Target> (1,036)
Others

>  <Form> (1,036)
free base

>  <CAS> (1,036)
14667-55-1

>  <URL> (1,036)
https://www.selleckchem.com/products/2-3-5-trimethylpyrazine.html

$$$$

csChFnd80/12052509052D

 19 18  0  0  0  0  0  0  0  0999 V2000
    6.3000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    6.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    6.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    4.8497    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
   14.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,037)
1043

>  <Formula> (1,037)
C17H32O2

>  <MolWeight> (1,037)
268.43478

>  <Cat> (1,037)
E4176

>  <Name> (1,037)
Methyl palmitoleate

>  <Synonyms> (1,037)
Methyl palmitoleate

>  <Target> (1,037)
Others

>  <Form> (1,037)
free base

>  <CAS> (1,037)
1120-25-8

>  <URL> (1,037)
https://www.selleckchem.com/products/methyl-palmitoleate.html

$$$$

csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  CFW   0 B_NG_STER 3
M  END
>  <Mol_ID> (1,038)
1044

>  <Formula> (1,038)
C10H10O

>  <MolWeight> (1,038)
146.1858

>  <Cat> (1,038)
E4181

>  <Name> (1,038)
Benzylideneacetone

>  <Synonyms> (1,038)
4-Phenyl-3-buten-2-one

>  <Target> (1,038)
Others

>  <Form> (1,038)
Free base

>  <CAS> (1,038)
122-57-6

>  <URL> (1,038)
https://www.selleckchem.com/products/benzylideneacetone.html

$$$$

csChFnd80/12052509052D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    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
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,039)
1045

>  <Formula> (1,039)
C7H8O2

>  <MolWeight> (1,039)
124.13722

>  <Cat> (1,039)
E4183

>  <Name> (1,039)
3-Methylcatechol

>  <Target> (1,039)
Others

>  <Form> (1,039)
Free base

>  <CAS> (1,039)
488-17-5

>  <URL> (1,039)
https://www.selleckchem.com/products/3-methylcatechol.html

$$$$

csChFnd80/12052509052D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4642    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9283    1.7902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4642    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7642    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1642    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,040)
1046

>  <Formula> (1,040)
C6H8O2

>  <MolWeight> (1,040)
112.12652

>  <Cat> (1,040)
E4186

>  <Name> (1,040)
2-Methylcyclopentane-1,3-dione

>  <Synonyms> (1,040)
2-Methyl-1,3-cyclopentanedione

>  <Target> (1,040)
Others

>  <Form> (1,040)
Free base

>  <CAS> (1,040)
765-69-5

>  <URL> (1,040)
https://www.selleckchem.com/products/2-methylcyclopentane-1-3-dione.html

$$$$

csChFnd80/12052509052D

  8  8  0  0  0  0  0  0  0  0999 V2000
    3.4281    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    1.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    3.4923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <Mol_ID> (1,041)
1047

>  <Formula> (1,041)
C6H7NO

>  <MolWeight> (1,041)
109.12588

>  <Cat> (1,041)
E4187

>  <Name> (1,041)
2-Acetylpyrrole

>  <Synonyms> (1,041)
2-Acetylpyrrole

>  <Target> (1,041)
Others

>  <Form> (1,041)
free base

>  <CAS> (1,041)
1072-83-9

>  <URL> (1,041)
https://www.selleckchem.com/products/2-acetylpyrrole.html

$$$$

csChFnd80/12052509052D

  7  7  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    1.3587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4913    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3587    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,042)
1048

>  <Formula> (1,042)
C6H8O

>  <MolWeight> (1,042)
96.12712

>  <Cat> (1,042)
E4189

>  <Name> (1,042)
3-Methyl-2-cyclopenten-1-one

>  <Target> (1,042)
Others

>  <Form> (1,042)
Free base

>  <CAS> (1,042)
2758-18-1

>  <URL> (1,042)
https://www.selleckchem.com/products/3-methyl-2-cyclopenten-1-one.html

$$$$

csChFnd80/12052509052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    6.0624    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,043)
1049

>  <Formula> (1,043)
C10H12O2

>  <MolWeight> (1,043)
164.20108

>  <Cat> (1,043)
E4190

>  <Name> (1,043)
4-Isopropylbenzoic acid

>  <Target> (1,043)
Fungal

>  <Form> (1,043)
Free base

>  <CAS> (1,043)
536-66-3

>  <URL> (1,043)
https://www.selleckchem.com/products/4-isopropylbenzoic-acid.html

$$$$

csChFnd80/12052509052D

 11 10  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
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    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
   10.9120    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,044)
1050

>  <Formula> (1,044)
C10H16O

>  <MolWeight> (1,044)
152.23344

>  <Cat> (1,044)
E4191

>  <Name> (1,044)
trans,trans-2,4-Decadienal

>  <Synonyms> (1,044)
trans,trans-2,4-Decadienal

>  <Target> (1,044)
Others

>  <Form> (1,044)
free base

>  <CAS> (1,044)
25152-84-5

>  <URL> (1,044)
https://www.selleckchem.com/products/trans-trans-2-4-decadienal.html

$$$$

csChFnd80/12052509052D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6374    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126    3.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    3.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
M  CFW   0 B_NG_STER 3
M  END
>  <Mol_ID> (1,045)
1051

>  <Formula> (1,045)
C13H20O

>  <MolWeight> (1,045)
192.2973

>  <Cat> (1,045)
E4194

>  <Name> (1,045)
¦Â-Ionone

>  <Synonyms> (1,045)
¦Â-lonone

>  <Target> (1,045)
Others

>  <Form> (1,045)
free base

>  <CAS> (1,045)
14901-07-6

>  <URL> (1,045)
https://www.selleckchem.com/products/beta-ionone.html

$$$$

csChFnd80/12052509052D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6374    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    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
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <Mol_ID> (1,046)
1052

>  <Formula> (1,046)
C6H10S2

>  <MolWeight> (1,046)
146.2736

>  <Cat> (1,046)
E4197

>  <Name> (1,046)
Diallyl disulfide

>  <Synonyms> (1,046)
Diallyl disulfide

>  <Target> (1,046)
IL Receptor;NF-¦ÊB;NOS

>  <Form> (1,046)
free base

>  <CAS> (1,046)
2179-57-9

>  <URL> (1,046)
https://www.selleckchem.com/products/diallyl-disulfide.html

$$$$

csChFnd80/12052509052D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,047)
1053

>  <Formula> (1,047)
C8H10O2

>  <MolWeight> (1,047)
138.1638

>  <Cat> (1,047)
E4199

>  <Name> (1,047)
1,4-Dimethoxybenzene

>  <Target> (1,047)
Others

>  <Form> (1,047)
Free base

>  <CAS> (1,047)
150-78-7

>  <URL> (1,047)
https://www.selleckchem.com/products/1-4-dimethoxybenzene.html

$$$$

csChFnd80/12052509052D

 10 11  0  0  0  0  0  0  0  0999 V2000
    5.2098    2.8986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    0.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,048)
1054

>  <Formula> (1,048)
C8H6O2

>  <MolWeight> (1,048)
134.13204

>  <Cat> (1,048)
E4201

>  <Name> (1,048)
Phthalide

>  <Synonyms> (1,048)
3H-isobenzofuran-1-one

>  <Target> (1,048)
Immunology & Inflammation related

>  <Form> (1,048)
Free base

>  <CAS> (1,048)
87-41-2

>  <URL> (1,048)
https://www.selleckchem.com/products/phthalide.html

$$$$

csChFnd80/12052509052D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3999    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,049)
1056

>  <Formula> (1,049)
C7H16O

>  <MolWeight> (1,049)
116.20134

>  <Cat> (1,049)
E4205

>  <Name> (1,049)
2-Heptanol

>  <Synonyms> (1,049)
s-Heptyl alcohol

>  <Target> (1,049)
Bacterial

>  <Form> (1,049)
Free base

>  <CAS> (1,049)
543-49-7

>  <URL> (1,049)
https://www.selleckchem.com/products/2-heptanol.html

$$$$

csChFnd80/12052509052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.1000    3.6373    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    4.8499    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
    4.8999    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2999    3.6373    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
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999    1.2125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   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
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,050)
1057

>  <Formula> (1,050)
C9H14N2O

>  <MolWeight> (1,050)
166.22026

>  <Cat> (1,050)
E4212

>  <Name> (1,050)
2-Isobutyl-3-methoxypyrazine

>  <Target> (1,050)
Others

>  <Form> (1,050)
Free base

>  <CAS> (1,050)
24683-00-9

>  <URL> (1,050)
https://www.selleckchem.com/products/2-isobutyl-3-methoxypyrazine.html

$$$$

csChFnd80/12052509052D

 12 13  0  0  0  0  0  0  0  0999 V2000
    4.9000    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    3.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6372    0.0000 C   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
    0.0000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,051)
1058

>  <Formula> (1,051)
C11H10O

>  <MolWeight> (1,051)
158.1965

>  <Cat> (1,051)
E4214

>  <Name> (1,051)
1-Naphthalenemethanol

>  <Target> (1,051)
Bacterial

>  <Form> (1,051)
Free base

>  <CAS> (1,051)
4780-79-4

>  <URL> (1,051)
https://www.selleckchem.com/products/1-naphthalenemethanol.html

$$$$

csChFnd80/12052509052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6374    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,052)
1059

>  <Formula> (1,052)
C9H8O3

>  <MolWeight> (1,052)
164.15802

>  <Cat> (1,052)
E4216

>  <Name> (1,052)
2-Hydroxycinnamic acid

>  <Synonyms> (1,052)
2-Hydroxycinnamic acid

>  <Target> (1,052)
Others

>  <Form> (1,052)
free base

>  <CAS> (1,052)
614-60-8

>  <URL> (1,052)
https://www.selleckchem.com/products/2-hydroxycinnamic-acid.html

$$$$

csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    2.4248    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8001    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2000    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,053)
1060

>  <Formula> (1,053)
C10H16O

>  <MolWeight> (1,053)
152.23344

>  <Cat> (1,053)
E4219

>  <Name> (1,053)
Carveol

>  <Synonyms> (1,053)
Carveol

>  <Target> (1,053)
Endogenous Metabolite

>  <Form> (1,053)
free base

>  <CAS> (1,053)
99-48-9

>  <URL> (1,053)
https://www.selleckchem.com/products/carveol.html

$$$$

csChFnd80/12052509052D

  9  9  0  0  0  0  0  0  0  0999 V2000
    5.6435    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8558    1.6833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310    1.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520    2.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,054)
1061

>  <Formula> (1,054)
C6H8O3

>  <MolWeight> (1,054)
128.12592

>  <Cat> (1,054)
E4224

>  <Name> (1,054)
2,5-Furandimethanol

>  <Synonyms> (1,054)
2,5-Bis(hydroxymethyl)furan

>  <Target> (1,054)
Others

>  <Form> (1,054)
Free base

>  <CAS> (1,054)
1883-75-6

>  <URL> (1,054)
https://www.selleckchem.com/products/2-5-furandimethanol.html

$$$$

csChFnd80/12052509052D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.7000    1.2124    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
    0.0000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,055)
1062

>  <Formula> (1,055)
C10H16

>  <MolWeight> (1,055)
136.23404

>  <Cat> (1,055)
E4230

>  <Name> (1,055)
¦Á-Terpinene

>  <Synonyms> (1,055)
¦Á-Terpinene

>  <Target> (1,055)
Others

>  <Form> (1,055)
free base

>  <CAS> (1,055)
99-86-5

>  <URL> (1,055)
https://www.selleckchem.com/products/alpha-terpinene.html

$$$$

csChFnd80/12052509052D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    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
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,056)
1063

>  <Formula> (1,056)
C12H16O5

>  <MolWeight> (1,056)
240.25244

>  <Cat> (1,056)
E4231

>  <Name> (1,056)
3-(3,4,5-Trimethoxyphenyl)propanoic acid

>  <Synonyms> (1,056)
3-(3,4,5-Trimethoxyphenyl)-propanoic acid

>  <Target> (1,056)
Endogenous Metabolite

>  <Form> (1,056)
free base

>  <CAS> (1,056)
25173-72-2

>  <URL> (1,056)
https://www.selleckchem.com/products/3-3-4-5-trimethoxyphenyl-propanoic-acid.html

$$$$

csChFnd80/12052509052D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    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
    8.4872    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,057)
1064

>  <Formula> (1,057)
C8H18O

>  <MolWeight> (1,057)
130.22792

>  <Cat> (1,057)
E4234

>  <Name> (1,057)
1-Octanol

>  <Synonyms> (1,057)
1-Octanol

>  <Target> (1,057)
calcium channel; Endogenous Metabolite

>  <Form> (1,057)
free base

>  <CAS> (1,057)
111-87-5

>  <URL> (1,057)
https://www.selleckchem.com/products/1-octanol.html

$$$$

csChFnd80/12052509052D

 17 17  0  0  0  0  0  0  0  0999 V2000
    8.4872    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,058)
1065

>  <Formula> (1,058)
C15H28O2

>  <MolWeight> (1,058)
240.38162

>  <Cat> (1,058)
E4236

>  <Name> (1,058)
¦Ø-Pentadecalactone

>  <Synonyms> (1,058)
¦Ø-Pentadecalactone

>  <Target> (1,058)
Others

>  <Form> (1,058)
free base

>  <CAS> (1,058)
106-02-5

>  <URL> (1,058)
https://www.selleckchem.com/products/omega-pentadecalactone.html

$$$$

csChFnd80/12052509052D

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.2385    0.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586    3.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1437    3.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7156    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4156    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6523    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3156    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7849    1.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7156    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6155    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3156    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,059)
1066

>  <Formula> (1,059)
C11H16O2

>  <MolWeight> (1,059)
180.24354

>  <Cat> (1,059)
E4242

>  <Name> (1,059)
(¡À)-Dihydroactinidiolide

>  <Target> (1,059)
Others

>  <Form> (1,059)
Free base

>  <CAS> (1,059)
15356-74-8

>  <URL> (1,059)
https://www.selleckchem.com/products/dihydroactinidiolide.html

$$$$

csChFnd80/12052509052D

 18 17  0  0  0  0  0  0  0  0999 V2000
    7.2745    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5489    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7613    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9738    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1862    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3985    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,060)
1067

>  <Formula> (1,060)
C16H32O2

>  <MolWeight> (1,060)
256.42408

>  <Cat> (1,060)
E4244

>  <Name> (1,060)
Tetradecyl acetate

>  <Target> (1,060)
Others

>  <Form> (1,060)
Free base

>  <CAS> (1,060)
638-59-5

>  <URL> (1,060)
https://www.selleckchem.com/products/tetradecyl-acetate.html

$$$$

csChFnd80/12052509052D

  6  6  0  0  0  0  0  0  0  0999 V2000
    3.5544    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314    2.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4326    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
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
>  <Mol_ID> (1,061)
1068

>  <Formula> (1,061)
C3H5N3

>  <MolWeight> (1,061)
83.0919

>  <Cat> (1,061)
E4248

>  <Name> (1,061)
2-Aminoimidazole

>  <Target> (1,061)
Bacterial

>  <Form> (1,061)
Free base

>  <CAS> (1,061)
7720-39-0

>  <URL> (1,061)
https://www.selleckchem.com/products/2-aminoimidazole.html

$$$$

csChFnd80/12052509052D

  7  7  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    2.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,062)
1069

>  <Formula> (1,062)
C5H6N2

>  <MolWeight> (1,062)
94.11454

>  <Cat> (1,062)
E4250

>  <Name> (1,062)
2-Methylpyrazine

>  <Target> (1,062)
Others

>  <Form> (1,062)
Free base

>  <CAS> (1,062)
109-08-0

>  <URL> (1,062)
https://www.selleckchem.com/products/2-methylpyrazine.html

$$$$

csChFnd80/12052509052D

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.8496    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,063)
1070

>  <Formula> (1,063)
C9H18O2

>  <MolWeight> (1,063)
158.23802

>  <Cat> (1,063)
E4254

>  <Name> (1,063)
Methyl octanoate

>  <Synonyms> (1,063)
Methyl octanoate

>  <Target> (1,063)
Others

>  <Form> (1,063)
free base

>  <CAS> (1,063)
111-11-5

>  <URL> (1,063)
https://www.selleckchem.com/products/methyl-octanoate.html

$$$$

csChFnd80/12052509052D

 13 12  0  0  0  0  0  0  0  0999 V2000
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,064)
1071

>  <Formula> (1,064)
C13H28

>  <MolWeight> (1,064)
184.36142

>  <Cat> (1,064)
E4255

>  <Name> (1,064)
Tridecane

>  <Target> (1,064)
Others

>  <Form> (1,064)
Free base

>  <CAS> (1,064)
629-50-5

>  <URL> (1,064)
https://www.selleckchem.com/products/tridecane.html

$$$$

csChFnd80/12052509052D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  CFW   0 B_NG_STER 3
M  END
>  <Mol_ID> (1,065)
1072

>  <Formula> (1,065)
C11H12O2

>  <MolWeight> (1,065)
176.21178

>  <Cat> (1,065)
E4259

>  <Name> (1,065)
Ethyl cinnamate

>  <Synonyms> (1,065)
Ethyl cinnamate

>  <Target> (1,065)
ROS;NO Synthase;Calcium Channel

>  <Form> (1,065)
free base

>  <CAS> (1,065)
103-36-6

>  <URL> (1,065)
https://www.selleckchem.com/products/ethyl-cinnamate.html

$$$$

csChFnd80/12052509052D

 13 12  0  0  0  0  0  0  0  0999 V2000
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,066)
1073

>  <Formula> (1,066)
C12H26O

>  <MolWeight> (1,066)
186.33424

>  <Cat> (1,066)
E4262

>  <Name> (1,066)
1-Dodecanol

>  <Synonyms> (1,066)
Undecyl carbinol

>  <Target> (1,066)
Others

>  <Form> (1,066)
Free base

>  <CAS> (1,066)
112-53-8

>  <URL> (1,066)
https://www.selleckchem.com/products/1-dodecanol.html

$$$$

csChFnd80/12052509052D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,067)
1074

>  <Formula> (1,067)
C3H6O3

>  <MolWeight> (1,067)
90.07794

>  <Cat> (1,067)
E4263

>  <Name> (1,067)
1,3-Dihydroxyacetone

>  <Target> (1,067)
Others

>  <Form> (1,067)
Free base

>  <CAS> (1,067)
96-26-4

>  <URL> (1,067)
https://www.selleckchem.com/products/1-3-dihydroxyacetone.html

$$$$

csChFnd80/12052509052D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,068)
1075

>  <Formula> (1,068)
C10H12O5

>  <MolWeight> (1,068)
212.19928

>  <Cat> (1,068)
E4266

>  <Name> (1,068)
2,4,5-Trimethoxybenzoic acid

>  <Target> (1,068)
Immunology & Inflammation related

>  <Form> (1,068)
Free base

>  <CAS> (1,068)
490-64-2

>  <URL> (1,068)
https://www.selleckchem.com/products/2-4-5-trimethoxybenzoic-acid.html

$$$$

csChFnd80/12052509052D

 13 13  0  0  0  0  0  0  0  0999 V2000
    4.1999    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5999    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.8499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2999    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,069)
1076

>  <Formula> (1,069)
C9H8O4

>  <MolWeight> (1,069)
180.15742

>  <Cat> (1,069)
E4268

>  <Name> (1,069)
Monomethyl phthalate

>  <Synonyms> (1,069)
2-(Methoxycarbonyl)benzoic acid

>  <Target> (1,069)
Others

>  <Form> (1,069)
Free base

>  <CAS> (1,069)
4376-18-5

>  <URL> (1,069)
https://www.selleckchem.com/products/monomethyl-phthalate.html

$$$$

csChFnd80/12052509052D

  9  9  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
    4.8499    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  9  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,070)
1077

>  <Formula> (1,070)
C5H6N2O2

>  <MolWeight> (1,070)
126.11334

>  <Cat> (1,070)
E4269

>  <Name> (1,070)
6-Methyluracil

>  <Synonyms> (1,070)
Pseudothymine

>  <Target> (1,070)
Others

>  <Form> (1,070)
Free base

>  <CAS> (1,070)
626-48-2

>  <URL> (1,070)
https://www.selleckchem.com/products/6-methyluracil.html

$$$$

csChFnd80/12052509052D

  7  7  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,071)
1078

>  <Formula> (1,071)
C5H5NO

>  <MolWeight> (1,071)
95.0993

>  <Cat> (1,071)
E4270

>  <Name> (1,071)
3-Hydroxypyridine

>  <Target> (1,071)
Others

>  <Form> (1,071)
Free base

>  <CAS> (1,071)
109-00-2

>  <URL> (1,071)
https://www.selleckchem.com/products/3-hydroxypyridine.html

$$$$

csChFnd80/12052509052D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,072)
1079

>  <Formula> (1,072)
C10H8O

>  <MolWeight> (1,072)
144.16992

>  <Cat> (1,072)
E4271

>  <Name> (1,072)
1-Naphthol

>  <Synonyms> (1,072)
Furro ER, NSC 9586, Nako TRB, 1-hydroxy-naphthalene

>  <Target> (1,072)
Others

>  <Form> (1,072)
Free base

>  <CAS> (1,072)
90-15-3

>  <URL> (1,072)
https://www.selleckchem.com/products/1-naphthol.html

$$$$

csChFnd80/12052509052D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.4000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
M  END
>  <Mol_ID> (1,073)
1080

>  <Formula> (1,073)
C2H6O2S

>  <MolWeight> (1,073)
94.13284

>  <Cat> (1,073)
E4272

>  <Name> (1,073)
Dimethyl sulfone

>  <Synonyms> (1,073)
Dimethyl sulfone

>  <Target> (1,073)
Endogenous Metabolite

>  <Form> (1,073)
free base

>  <CAS> (1,073)
67-71-0

>  <URL> (1,073)
https://www.selleckchem.com/products/dimethyl-sulfone.html

$$$$

csChFnd80/12052509052D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    1.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,074)
1081

>  <Formula> (1,074)
C3H6O2

>  <MolWeight> (1,074)
74.07854

>  <Cat> (1,074)
E4273

>  <Name> (1,074)
Hydroxyacetone

>  <Synonyms> (1,074)
Acetol

>  <Target> (1,074)
Others

>  <Form> (1,074)
Free base

>  <CAS> (1,074)
116-09-6

>  <URL> (1,074)
https://www.selleckchem.com/products/hydroxyacetone.html

$$$$

csChFnd80/12052509052D

  5  4  0  0  1  0  0  0  0  0999 V2000
    1.2124    1.3999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    1.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,075)
1082

>  <Formula> (1,075)
C3H8O2

>  <MolWeight> (1,075)
76.09442

>  <Cat> (1,075)
E4278

>  <Name> (1,075)
(R)-(-)-1,2-Propanediol

>  <Target> (1,075)
Others

>  <Form> (1,075)
Free base

>  <CAS> (1,075)
4254-14-2

>  <URL> (1,075)
https://www.selleckchem.com/products/r-1-2-propanediol.html

$$$$

csChFnd80/12052509052D

 13 13  0  0  0  0  0  0  0  0999 V2000
    4.8204    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    1.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4577    1.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6701    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8826    1.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0950    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    1.6833    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3292    2.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  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
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,076)
1083

>  <Formula> (1,076)
C11H20O2

>  <MolWeight> (1,076)
184.2753

>  <Cat> (1,076)
E4281

>  <Name> (1,076)
Undecanoic gamma-lactone

>  <Synonyms> (1,076)
Undecanoic gamma-lactone

>  <Target> (1,076)
Others

>  <Form> (1,076)
free base

>  <CAS> (1,076)
104-67-6

>  <URL> (1,076)
https://www.selleckchem.com/products/undecanoic-gamma-lactone.html

$$$$

csChFnd80/12052509052D

 11 11  0  0  1  0  0  0  0  0999 V2000
    1.3155    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5587    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155    3.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5881    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881    2.2786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0881    1.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881    3.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4881    1.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4881    3.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1881    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  6  1  1  6  0  0  0
  6  4  1  1  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,077)
1084

>  <Formula> (1,077)
C10H18O

>  <MolWeight> (1,077)
154.24932

>  <Cat> (1,077)
E4292

>  <Name> (1,077)
(-)-TERPINEN-4-OL

>  <Synonyms> (1,077)
(-)-TERPINEN-4-OL

>  <Target> (1,077)
antibacterial

>  <Form> (1,077)
free base

>  <CAS> (1,077)
20126-76-5

>  <URL> (1,077)
https://www.selleckchem.com/products/terpinen-4-ol.html

$$$$

csChFnd80/12052509052D

  7  6  0  0  0  0  0  0  0  0999 V2000
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,078)
1085

>  <Formula> (1,078)
C5H9NS

>  <MolWeight> (1,078)
115.19666

>  <Cat> (1,078)
E4295

>  <Name> (1,078)
Butyl isothiocyanate

>  <Synonyms> (1,078)
Butyl isothiocyanate

>  <Target> (1,078)
Others

>  <Form> (1,078)
free base

>  <CAS> (1,078)
592-82-5

>  <URL> (1,078)
https://www.selleckchem.com/products/butyl-isothiocyanate.html

$$$$

csChFnd80/12052509052D

  8  8  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
    4.8499    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,079)
1086

>  <Formula> (1,079)
C6H8N2

>  <MolWeight> (1,079)
108.14112

>  <Cat> (1,079)
E4301

>  <Name> (1,079)
2,6-Dimethylpyrazine

>  <Target> (1,079)
Others

>  <Form> (1,079)
Free base

>  <CAS> (1,079)
108-50-9

>  <URL> (1,079)
https://www.selleckchem.com/products/2-6-dimethylpyrazine.html

$$$$

csChFnd80/12052509052D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4000    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
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,080)
1087

>  <Formula> (1,080)
C9H12O

>  <MolWeight> (1,080)
136.19098

>  <Cat> (1,080)
E4302

>  <Name> (1,080)
2-Ethyl-6-methylphenol

>  <Target> (1,080)
Bacterial

>  <Form> (1,080)
Free base

>  <CAS> (1,080)
1687-64-5

>  <URL> (1,080)
https://www.selleckchem.com/products/2-ethyl-6-methylphenol.html

$$$$

csChFnd80/12052509052D

 19 21  0  0  0  0  0  0  0  0999 V2000
    7.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8499    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
    2.1000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6374    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
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,081)
1088

>  <Formula> (1,081)
C16H12O3

>  <MolWeight> (1,081)
252.26468

>  <Cat> (1,081)
E4315

>  <Name> (1,081)
6-Methoxyflavone

>  <Synonyms> (1,081)
6-Methoxyflavone

>  <Target> (1,081)
Others

>  <Form> (1,081)
free base

>  <CAS> (1,081)
26964-24-9

>  <URL> (1,081)
https://www.selleckchem.com/products/6-methoxyflavone.html

$$$$

csChFnd80/12052509052D

 14 14  0  0  0  0  0  0  0  0999 V2000
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8499    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
    1.4000    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,082)
1089

>  <Formula> (1,082)
C10H12O4

>  <MolWeight> (1,082)
196.19988

>  <Cat> (1,082)
E4323

>  <Name> (1,082)
Atraric acid

>  <Synonyms> (1,082)
Atraric acid

>  <Target> (1,082)
Androgen Receptor;phosphatase

>  <Form> (1,082)
free base

>  <CAS> (1,082)
4707-47-5

>  <URL> (1,082)
https://www.selleckchem.com/products/atraric-acid.html

$$$$

csChFnd80/12052509052D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,083)
1090

>  <Formula> (1,083)
C4H10O2

>  <MolWeight> (1,083)
90.121

>  <Cat> (1,083)
E4324

>  <Name> (1,083)
1,3-BUTANEDIOL

>  <Synonyms> (1,083)
1,3-BUTANEDIOL

>  <Target> (1,083)
Endogenous Metabolite

>  <Form> (1,083)
free base

>  <CAS> (1,083)
107-88-0

>  <URL> (1,083)
https://www.selleckchem.com/products/1-3-butanediol.html

$$$$

csChFnd80/12052509052D

  9  9  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,084)
1091

>  <Formula> (1,084)
C8H11N

>  <MolWeight> (1,084)
121.17964

>  <Cat> (1,084)
E4332

>  <Name> (1,084)
N-Benzylmethylamine

>  <Synonyms> (1,084)
N-Benzylmethylamine

>  <Target> (1,084)
Others

>  <Form> (1,084)
free base

>  <CAS> (1,084)
103-67-3

>  <URL> (1,084)
https://www.selleckchem.com/products/n-benzylmethylamine.html

$$$$

csChFnd80/12052509052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 O   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
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4000    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
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  CFW   0 B_NG_STER 3
M  END
>  <Mol_ID> (1,085)
1092

>  <Formula> (1,085)
C9H8O3

>  <MolWeight> (1,085)
164.15802

>  <Cat> (1,085)
E4351

>  <Name> (1,085)
m-Coumaric acid

>  <Synonyms> (1,085)
m-Coumaric acid

>  <Target> (1,085)
Endogenous Metabolite

>  <Form> (1,085)
free base

>  <CAS> (1,085)
588-30-7

>  <URL> (1,085)
https://www.selleckchem.com/products/m-coumaric-acid.html

$$$$

csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    1.3999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,086)
1093

>  <Formula> (1,086)
C9H9NS

>  <MolWeight> (1,086)
163.23946

>  <Cat> (1,086)
E4354

>  <Name> (1,086)
Phenylethyl isothiocyanate

>  <Synonyms> (1,086)
Phenylethyl isothiocyanate

>  <Target> (1,086)
HDAC

>  <Form> (1,086)
free base

>  <CAS> (1,086)
2257-09-2

>  <URL> (1,086)
https://www.selleckchem.com/products/phenylethyl-isothiocyanate.html

$$$$

csChFnd80/12052509052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.1001    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
    4.8498    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  CFW   0 B_NG_STER 3
M  END
>  <Mol_ID> (1,087)
1094

>  <Formula> (1,087)
C10H10O2

>  <MolWeight> (1,087)
162.1852

>  <Cat> (1,087)
E4365

>  <Name> (1,087)
4-Methoxycinnamaldehyde

>  <Synonyms> (1,087)
p-Methoxycinnamaldehyde

>  <Target> (1,087)
RSV

>  <Form> (1,087)
Free base

>  <CAS> (1,087)
1963-36-6

>  <URL> (1,087)
https://www.selleckchem.com/products/4-methoxycinnamaldehyde.html

$$$$

csChFnd80/12052509052D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6097    2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4097    2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5097    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8941    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2097    2.2529    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5097    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,088)
1095

>  <Formula> (1,088)
C10H14O

>  <MolWeight> (1,088)
150.21756

>  <Cat> (1,088)
E4375

>  <Name> (1,088)
Menthofuran

>  <Synonyms> (1,088)
Menthofuran

>  <Target> (1,088)
Others

>  <Form> (1,088)
free base

>  <CAS> (1,088)
494-90-6

>  <URL> (1,088)
https://www.selleckchem.com/products/menthofuran.html

$$$$

csChFnd80/12052509052D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    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
    8.4872    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,089)
1096

>  <Formula> (1,089)
C11H14O2

>  <MolWeight> (1,089)
178.22766

>  <Cat> (1,089)
E4409

>  <Name> (1,089)
4-(4-Methoxyphenyl)-2-butanone

>  <Synonyms> (1,089)
4-(4-Methoxyphenyl)-2-butanone

>  <Target> (1,089)
Others

>  <Form> (1,089)
free base

>  <CAS> (1,089)
104-20-1

>  <URL> (1,089)
https://www.selleckchem.com/products/4-4-methoxyphenyl-2-butanone.html

$$$$

csChFnd80/12052509052D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.2001    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9001    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0001    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9001    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4001    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1001    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5001    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2001    6.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  CFW   0 B_NG_STER 3
M  END
>  <Mol_ID> (1,090)
1097

>  <Formula> (1,090)
C15H20O

>  <MolWeight> (1,090)
216.3187

>  <Cat> (1,090)
E4411

>  <Name> (1,090)
¦Á-Hexylcinnamaldehyde

>  <Target> (1,090)
Carbohydrate Metabolism

>  <Form> (1,090)
Free base

>  <CAS> (1,090)
101-86-0

>  <URL> (1,090)
https://www.selleckchem.com/products/alpha-hexylcinnamaldehyde.html

$$$$

csChFnd80/12052509052D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,091)
1098

>  <Formula> (1,091)
C8H10O2

>  <MolWeight> (1,091)
138.1638

>  <Cat> (1,091)
E4412

>  <Name> (1,091)
1-Phenylethane-1,2-diol

>  <Synonyms> (1,091)
Styrene Glycol

>  <Target> (1,091)
Others

>  <Form> (1,091)
Free base

>  <CAS> (1,091)
93-56-1

>  <URL> (1,091)
https://www.selleckchem.com/products/1-phenylethane-1-2-diol.html

$$$$

csChFnd80/12052509052D

 18 17  0  0  0  0  0  0  0  0999 V2000
   10.9120    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3991    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
   20.6116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,092)
1099

>  <Formula> (1,092)
C17H36O

>  <MolWeight> (1,092)
256.46714

>  <Cat> (1,092)
E4417

>  <Name> (1,092)
1-Heptadecanol

>  <Target> (1,092)
Bacterial

>  <Form> (1,092)
Free base

>  <CAS> (1,092)
1454-85-9

>  <URL> (1,092)
https://www.selleckchem.com/products/1-heptadecanol.html

$$$$

csChFnd80/12052509052D

 22 21  0  0  0  0  0  0  0  0999 V2000
   13.3369    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9743    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1868    3.5000    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
   19.3991    4.2000    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
    6.0622    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,093)
1100

>  <Formula> (1,093)
C20H36O2

>  <MolWeight> (1,093)
308.49864

>  <Cat> (1,093)
E4419

>  <Name> (1,093)
Ethyl linoleate

>  <Synonyms> (1,093)
Linoleic Acid ethyl ester; Mandenol

>  <Target> (1,093)
Others

>  <Form> (1,093)
Free base

>  <CAS> (1,093)
544-35-4

>  <URL> (1,093)
https://www.selleckchem.com/products/ethyl-linoleate.html

$$$$

csChFnd80/12052509052D

 13 12  0  0  0  0  0  0  0  0999 V2000
    6.0620    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    1.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  3  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  CFW   5 B_NG_STER 3
M  END
>  <Mol_ID> (1,094)
1101

>  <Formula> (1,094)
C10H18O3

>  <MolWeight> (1,094)
186.24812

>  <Cat> (1,094)
E4433

>  <Name> (1,094)
(E£¬Z)-10-hydroxydec-2-enoic acid

>  <Synonyms> (1,094)
Queen Bee Acid; (E)-10-Hydroxy-2-decenoic acid

>  <Target> (1,094)
Others

>  <Form> (1,094)
Free base

>  <CAS> (1,094)
765-01-5

>  <URL> (1,094)
https://www.selleckchem.com/products/royal-jelly-acid.html

$$$$

csChFnd80/12052509052D

 30 29  0  0  0  0  0  0  0  0999 V2000
    8.4869    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5489    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7613    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9738    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1862    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9738    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3985    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6109    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8234    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0358    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8234    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2482    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4605    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6730    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8854    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6730    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  3  0  0  0
  4  6  2  3  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  3  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  3  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  CFW   3 B_NG_STER 3
M  CFW   4 B_NG_STER 3
M  CFW  14 B_NG_STER 3
M  CFW  21 B_NG_STER 3
M  END
>  <Mol_ID> (1,095)
1102

>  <Formula> (1,095)
C30H50

>  <MolWeight> (1,095)
410.718

>  <Cat> (1,095)
E4437

>  <Name> (1,095)
Squalene

>  <Synonyms> (1,095)
Super Squalene; trans-Squalene; AddaVax

>  <Target> (1,095)
Anti-infection

>  <Form> (1,095)
Free base

>  <CAS> (1,095)
7683-64-9

>  <URL> (1,095)
https://www.selleckchem.com/products/squalene.html

$$$$

csChFnd80/12052509052D

 16 15  0  0  0  0  0  0  0  0999 V2000
    5.7372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5247    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9496    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.3999    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.3743    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5868    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7992    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0116    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,096)
1103

>  <Formula> (1,096)
C15H26O

>  <MolWeight> (1,096)
222.36634

>  <Cat> (1,096)
E4438

>  <Name> (1,096)
Nerolidol

>  <Target> (1,096)
Anti-infection

>  <Form> (1,096)
Free base

>  <CAS> (1,096)
40716-66-3

>  <URL> (1,096)
https://www.selleckchem.com/products/nerolidol.html

$$$$

csChFnd80/12052509052D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.3999    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,097)
1104

>  <Formula> (1,097)
C8H18O

>  <MolWeight> (1,097)
130.22792

>  <Cat> (1,097)
E4458

>  <Name> (1,097)
3-Octanol

>  <Target> (1,097)
Others

>  <Form> (1,097)
Free base

>  <CAS> (1,097)
589-98-0

>  <URL> (1,097)
https://www.selleckchem.com/products/3-octanol.html

$$$$

csChFnd80/12052509052D

 11 10  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
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    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
   10.9120    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,098)
1105

>  <Formula> (1,098)
C10H22O

>  <MolWeight> (1,098)
158.28108

>  <Cat> (1,098)
E4461

>  <Name> (1,098)
1-Decanol

>  <Target> (1,098)
Others

>  <Form> (1,098)
Free base

>  <CAS> (1,098)
112-30-1

>  <URL> (1,098)
https://www.selleckchem.com/products/1-decanol.html

$$$$

csChFnd80/12052509052D

 15 14  0  0  0  0  0  0  0  0999 V2000
    8.4872    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619    0.0000    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
   16.9743    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,099)
1106

>  <Formula> (1,099)
C14H30O

>  <MolWeight> (1,099)
214.3874

>  <Cat> (1,099)
E4462

>  <Name> (1,099)
1-Tetradecanol

>  <Synonyms> (1,099)
Tetradecyl Alcohol

>  <Target> (1,099)
Bacterial

>  <Form> (1,099)
Free base

>  <CAS> (1,099)
112-72-1

>  <URL> (1,099)
https://www.selleckchem.com/products/1-tetradecanol.html

$$$$

csChFnd80/12052509052D

 15 16  0  0  1  0  0  0  0  0999 V2000
    4.0936    3.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8110    2.5776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5110    1.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8110    0.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9111    1.3650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8230    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1216    2.9759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4110    2.5776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3885    1.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022    4.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2901    2.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0877    2.4167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6978    3.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031    2.6235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  2  3  1  0  0  0  0
  9  2  1  6  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  6  0  0  0
M  END
>  <Mol_ID> (1,100)
1107

>  <Formula> (1,100)
C12H20O2

>  <MolWeight> (1,100)
196.286

>  <Cat> (1,100)
E4483

>  <Name> (1,100)
(-)-Bornyl acetate

>  <Synonyms> (1,100)
(-)-Bornyl acetate

>  <Target> (1,100)
Antifungal; JNK; NF-¦ÊB; p38 MAPK

>  <Form> (1,100)
free base

>  <CAS> (1,100)
5655-61-8

>  <URL> (1,100)
https://www.selleckchem.com/products/bornyl-acetate.html

$$$$

csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1001    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6375    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,101)
1108

>  <Formula> (1,101)
C10H14O

>  <MolWeight> (1,101)
150.21756

>  <Cat> (1,101)
E4485

>  <Name> (1,101)
L-Perillaldehyde

>  <Synonyms> (1,101)
(S)-(-)-Perillaldehyde; (S)-Perillaldehyde

>  <Target> (1,101)
Others

>  <Form> (1,101)
Free base

>  <CAS> (1,101)
2111-75-3

>  <URL> (1,101)
https://www.selleckchem.com/products/l-perillaldehyde.html

$$$$

csChFnd80/12052509052D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6375    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  CFW   0 B_NG_STER 3
M  END
>  <Mol_ID> (1,102)
1110

>  <Formula> (1,102)
C11H11NO3

>  <MolWeight> (1,102)
205.20994

>  <Cat> (1,102)
E4496

>  <Name> (1,102)
Cinnamoylglycine

>  <Synonyms> (1,102)
Cinnamoylglycine

>  <Target> (1,102)
Endogenous Metabolite

>  <Form> (1,102)
free base

>  <CAS> (1,102)
16534-24-0

>  <URL> (1,102)
https://www.selleckchem.com/products/cinnamoylglycine.html

$$$$

csChFnd80/12052509052D

 17 17  0  0  1  0  0  0  0  0999 V2000
    4.6467    3.0699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8592    2.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3467    4.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4344    3.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0715    3.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2841    2.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4965    3.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7089    2.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4965    4.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467    1.8575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8742    2.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035    0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2624    1.3787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  1  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Mol_ID> (1,103)
1111

>  <Formula> (1,103)
C15H26O

>  <MolWeight> (1,103)
222.36634

>  <Cat> (1,103)
E4499

>  <Name> (1,103)
Levomenol

>  <Synonyms> (1,103)
Levomenol

>  <Target> (1,103)
Others

>  <Form> (1,103)
Free base

>  <CAS> (1,103)
23089-26-1

>  <URL> (1,103)
https://www.selleckchem.com/products/levomenol.html

$$$$

csChFnd80/12052509052D

 14 14  0  0  1  0  0  0  0  0999 V2000
    1.3694    2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021    3.5843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736    0.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9431    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1103    3.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7345    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7345    3.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9469    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3063    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2430    2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0063    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5221    1.6834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3756    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
 10  1  1  6  0  0  0
 10  4  1  1  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 13  7  1  6  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,104)
1112

>  <Formula> (1,104)
C10H16O4

>  <MolWeight> (1,104)
200.23164

>  <Cat> (1,104)
E4502

>  <Name> (1,104)
(-)-Camphoric acid

>  <Target> (1,104)
GluR

>  <Form> (1,104)
Free base

>  <CAS> (1,104)
560-09-8

>  <URL> (1,104)
https://www.selleckchem.com/products/camphoric-acid.html

$$$$

csChFnd80/12052509052D

 14 15  0  0  0  0  0  0  0  0999 V2000
    7.2747    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1001    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
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,105)
1113

>  <Formula> (1,105)
C11H10O3

>  <MolWeight> (1,105)
190.1953

>  <Cat> (1,105)
E4507

>  <Name> (1,105)
7-Ethoxycoumarin

>  <Synonyms> (1,105)
7-Ethoxycoumarin

>  <Target> (1,105)
Others

>  <Form> (1,105)
Free base

>  <CAS> (1,105)
31005-02-4

>  <URL> (1,105)
https://www.selleckchem.com/products/7-ethoxycoumarin.html

$$$$

csChFnd80/12052509052D

 20 22  0  0  1  0  0  0  0  0999 V2000
    2.6378    0.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5050    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333    5.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658    6.6565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5790    3.0977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9012    2.8609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9417    3.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4707    1.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1541    3.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9417    5.1977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8631    1.7284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3665    3.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1541    5.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3665    5.1977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318    3.1520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4914    2.2153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9623    4.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789    2.9153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5700    4.2846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 17  1  1  6  0  0  0
 19  3  1  6  0  0  0
  4  5  1  0  0  0  0
 20  4  1  1  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 16  7  1  1  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,106)
1114

>  <Formula> (1,106)
C11H15N5O4

>  <MolWeight> (1,106)
281.2679

>  <Cat> (1,106)
E4517

>  <Name> (1,106)
2'-O-Methyladenosine

>  <Target> (1,106)
Others

>  <Form> (1,106)
Free base

>  <CAS> (1,106)
2140-79-6

>  <URL> (1,106)
https://www.selleckchem.com/products/2-o-methyladenosine.html

$$$$

csChFnd80/12052509052D

 17 18  0  0  1  0  0  0  0  0999 V2000
    5.0715    0.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1775    5.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0271    5.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1775    2.9624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8986    3.5318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0311    1.5701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9617    2.4914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6617    1.2791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3898    3.6624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3898    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6023    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6023    5.7623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
 10  3  1  6  0  0  0
 11  5  1  1  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  6  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,107)
1115

>  <Formula> (1,107)
C9H12N2O6

>  <MolWeight> (1,107)
244.20138

>  <Cat> (1,107)
E4525

>  <Name> (1,107)
L-Uridine

>  <Target> (1,107)
Others

>  <Form> (1,107)
Free base

>  <CAS> (1,107)
26287-69-4

>  <URL> (1,107)
https://www.selleckchem.com/products/l-uridine.html

$$$$

csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    3.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1163    1.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,108)
1116

>  <Formula> (1,108)
C10H14O

>  <MolWeight> (1,108)
150.21756

>  <Cat> (1,108)
E4534

>  <Name> (1,108)
Safranal

>  <Synonyms> (1,108)
Safranal

>  <Target> (1,108)
Antioxidant

>  <Form> (1,108)
Free base

>  <CAS> (1,108)
116-26-7

>  <URL> (1,108)
https://www.selleckchem.com/products/safranal.html

$$$$

csChFnd80/12052509052D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6375    6.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    7.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0623    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2747    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  2 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  6  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,109)
1117

>  <Formula> (1,109)
C15H14O6

>  <MolWeight> (1,109)
290.26806

>  <Cat> (1,109)
E4537

>  <Name> (1,109)
(¡À)-Catechin hydrate

>  <Synonyms> (1,109)
(¡À)-Catechin hydrate

>  <Target> (1,109)
ROS

>  <Form> (1,109)
Free base

>  <CAS> (1,109)
7295-85-4

>  <URL> (1,109)
https://www.selleckchem.com/products/catechin-hydrate.html

$$$$

csChFnd80/12052509052D

 22 23  0  0  0  0  0  0  0  0999 V2000
    9.6996    2.1001    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4872    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,110)
1118

>  <Formula> (1,110)
C18H19NO3

>  <MolWeight> (1,110)
297.34836

>  <Cat> (1,110)
E4538

>  <Name> (1,110)
Aegeline

>  <Synonyms> (1,110)
Aegeline

>  <Target> (1,110)
Others

>  <Form> (1,110)
Free base

>  <CAS> (1,110)
456-12-2

>  <URL> (1,110)
https://www.selleckchem.com/products/aegeline.html

$$$$

csChFnd80/12052509052D

  8  8  0  0  0  0  0  0  0  0999 V2000
    4.4669    1.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0669    1.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594    2.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <Mol_ID> (1,111)
1119

>  <Formula> (1,111)
C7H6O

>  <MolWeight> (1,111)
106.12194

>  <Cat> (1,111)
E4541

>  <Name> (1,111)
Tropone

>  <Target> (1,111)
Others

>  <Form> (1,111)
Free base

>  <CAS> (1,111)
539-80-0

>  <URL> (1,111)
https://www.selleckchem.com/products/tropone.html

$$$$

csChFnd80/12052509052D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
M  END
>  <Mol_ID> (1,112)
1120

>  <Formula> (1,112)
C3H6O3

>  <MolWeight> (1,112)
90.07794

>  <Cat> (1,112)
E4544

>  <Name> (1,112)
DL-Glyceraldehyde

>  <Synonyms> (1,112)
DL-Glyceraldehyde

>  <Target> (1,112)
Reductase

>  <Form> (1,112)
Free base

>  <CAS> (1,112)
56-82-6

>  <URL> (1,112)
https://www.selleckchem.com/products/dl-glyceraldehyde.html

$$$$

csChFnd80/12052509052D

 12 13  0  0  0  0  0  0  0  0999 V2000
    6.3000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,113)
1121

>  <Formula> (1,113)
C9H6O3

>  <MolWeight> (1,113)
162.14214

>  <Cat> (1,113)
E4550

>  <Name> (1,113)
3-Hydroxycoumarin

>  <Synonyms> (1,113)
3-Hydroxycoumarin

>  <Target> (1,113)
Lipoxygenase

>  <Form> (1,113)
Free base

>  <CAS> (1,113)
939-19-5

>  <URL> (1,113)
https://www.selleckchem.com/products/3-hydroxycoumarin.html

$$$$

csChFnd80/12052509052D

 25 28  0  0  0  0  0  0  0  0999 V2000
    5.9791    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2791    3.6374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9791    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9791    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3791    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3791    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9791    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6791    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6791    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0791    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0791    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7791    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7791    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1791    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1791    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8791    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5791    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.2924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,114)
1122

>  <Formula> (1,114)
C20H19N3O2

>  <MolWeight> (1,114)
333.38376

>  <Cat> (1,114)
E4556

>  <Name> (1,114)
Coumarin 7

>  <Synonyms> (1,114)
Coumarin 7

>  <Target> (1,114)
Others

>  <Form> (1,114)
Free base

>  <CAS> (1,114)
27425-55-4

>  <URL> (1,114)
https://www.selleckchem.com/products/coumarin-7.html

$$$$

csChFnd80/12052509052D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,115)
1123

>  <Formula> (1,115)
C11H12O4

>  <MolWeight> (1,115)
208.21058

>  <Cat> (1,115)
E4557

>  <Name> (1,115)
Sinapaldehyde

>  <Synonyms> (1,115)
Sinapaldehyde

>  <Target> (1,115)
Antibacterial

>  <Form> (1,115)
Free base

>  <CAS> (1,115)
4206-58-0

>  <URL> (1,115)
https://www.selleckchem.com/products/sinapaldehyde.html

$$$$

csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,116)
1124

>  <Formula> (1,116)
C9H10O2

>  <MolWeight> (1,116)
150.1745

>  <Cat> (1,116)
E4559

>  <Name> (1,116)
2-?Methoxy-?4-?vinylphenol

>  <Synonyms> (1,116)
2-?Methoxy-?4-?vinylphenol

>  <Target> (1,116)
Others

>  <Form> (1,116)
Free base

>  <CAS> (1,116)
7786-61-0

>  <URL> (1,116)
https://www.selleckchem.com/products/2-?methoxy-?4-?vinylphenol.html

$$$$

csChFnd80/12052509052D

 11 11  0  0  1  0  0  0  0  0999 V2000
    0.7000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    2.4248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8001    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8001    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  6  1  1  1  0  0  0
  7  4  1  6  0  0  0
 11  5  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,117)
1125

>  <Formula> (1,117)
C10H20O

>  <MolWeight> (1,117)
156.2652

>  <Cat> (1,117)
E4561

>  <Name> (1,117)
D-Menthol

>  <Synonyms> (1,117)
D-Menthol

>  <Target> (1,117)
5-HT Receptor; AChR; Calcium Channel

>  <Form> (1,117)
Free base

>  <CAS> (1,117)
15356-60-2

>  <URL> (1,117)
https://www.selleckchem.com/products/d-menthol.html

$$$$

csChFnd80/12052509052D

 21 22  0  0  0  0  0  0  0  0999 V2000
    9.5789    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1540    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    7.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333    3.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658    2.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9417    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9011    5.8368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1540    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9417    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4707    7.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8630    6.9694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3664    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1540    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3664    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318    5.5457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9622    4.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4913    6.4825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5700    4.4131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2789    5.7825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7894    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
 18  3  1  1  0  0  0
  4  5  1  0  0  0  0
 19  4  1  6  0  0  0
 20  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 16  8  1  6  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,118)
1126

>  <Formula> (1,118)
C10H14N4O7

>  <MolWeight> (1,118)
302.24076

>  <Cat> (1,118)
E4566

>  <Name> (1,118)
Xanthosine dihydrate

>  <Synonyms> (1,118)
Xanthosine dihydrate

>  <Target> (1,118)
Others

>  <Form> (1,118)
Free base

>  <CAS> (1,118)
5968-90-1

>  <URL> (1,118)
https://www.selleckchem.com/products/xanthosine-dihydrate.html

$$$$

csChFnd80/12052509052D

 22 21  0  0  1  0  0  0  0  0999 V2000
    4.8496    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0620    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    1.3999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8496    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6371    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5489    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7613    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9736    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1862    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3985    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6109    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8233    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  1  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  6  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,119)
1127

>  <Formula> (1,119)
C18H39NO3

>  <MolWeight> (1,119)
317.50716

>  <Cat> (1,119)
E4575

>  <Name> (1,119)
Phytosphingosine

>  <Synonyms> (1,119)
PHYTOSPHINGOSINE

>  <Target> (1,119)
Apoptosis

>  <Form> (1,119)
Free base

>  <CAS> (1,119)
554-62-1

>  <URL> (1,119)
https://www.selleckchem.com/products/phytosphingosine.html

$$$$

csChFnd80/12052509052D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.6374    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6415    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,120)
1128

>  <Formula> (1,120)
C17H13NO3

>  <MolWeight> (1,120)
279.29002

>  <Cat> (1,120)
E4576

>  <Name> (1,120)
Graveoline

>  <Synonyms> (1,120)
Graveoline

>  <Target> (1,120)
Autophagy

>  <Form> (1,120)
Free base

>  <CAS> (1,120)
485-61-0

>  <URL> (1,120)
https://www.selleckchem.com/products/graveoline.html

$$$$

csChFnd80/12052509052D

 91101  0  0  1  0  0  0  0  0999 V2000
   23.9547    9.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4058    8.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1781    5.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2019   11.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5969    4.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1864   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    9.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0362    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.0767    7.4633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   23.0362    9.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.4690    7.3170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,121)
1129

>  <Formula> (1,121)
C56H92O29

>  <MolWeight> (1,121)
1229.31228

>  <Cat> (1,121)
E1321

>  <Name> (1,121)
Digitonin

>  <Target> (1,121)
Others

>  <Form> (1,121)
free base

>  <CAS> (1,121)
11024-24-1

>  <URL> (1,121)
https://www.selleckchem.com/products/digitonin.html

$$$$

csChFnd80/12052509052D

 69 76  0  0  1  0  0  0  0  0999 V2000
   14.1870   11.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3268    7.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9586   12.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4331    9.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0544    9.9586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5332    8.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866   14.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3991   14.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0903    9.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9902   11.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3369    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   16.9741   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866   11.2001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9741   13.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1866   12.6001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3991   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3991   13.3001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6115   11.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6115   12.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6374    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6374    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6374    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1409    7.8312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    9.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
 10 47  1  0  0  0  0
 11 47  1  0  0  0  0
 14 15  1  0  0  0  0
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 27 28  1  0  0  0  0
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 27 30  1  0  0  0  0
 27 67  1  1  0  0  0
 28  1  1  6  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29  2  1  6  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
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 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 32 38  1  0  0  0  0
 33 38  1  0  0  0  0
 33 39  1  0  0  0  0
 33 68  1  1  0  0  0
 34 40  1  0  0  0  0
 35 36  2  0  0  0  0
 36 41  1  0  0  0  0
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 39  4  1  0  0  0  0
 39  6  1  1  0  0  0
 39 43  1  0  0  0  0
 40 43  1  0  0  0  0
 41 44  1  0  0  0  0
 41 45  1  0  0  0  0
 41 69  1  6  0  0  0
 42 44  1  0  0  0  0
 43  7  1  6  0  0  0
 44  8  1  6  0  0  0
 44 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46  9  1  6  0  0  0
 46 48  1  0  0  0  0
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 49  7  1  6  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 50 12  1  1  0  0  0
 50 52  1  0  0  0  0
 51 53  1  0  0  0  0
 52 13  1  6  0  0  0
 52 54  1  0  0  0  0
 53 14  1  6  0  0  0
 53 54  1  0  0  0  0
 54 17  1  1  0  0  0
 55 12  1  6  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 56 18  1  1  0  0  0
 56 58  1  0  0  0  0
 57 59  1  0  0  0  0
 58 19  1  6  0  0  0
 58 60  1  0  0  0  0
 59 20  1  6  0  0  0
 59 60  1  0  0  0  0
 60 22  1  6  0  0  0
 61 18  1  6  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 62 23  1  1  0  0  0
 62 64  1  0  0  0  0
 63 65  1  0  0  0  0
 64 24  1  1  0  0  0
 64 66  1  0  0  0  0
 65 25  1  1  0  0  0
 65 66  1  0  0  0  0
 66 26  1  6  0  0  0
M  END
>  <Mol_ID> (1,122)
1130

>  <Formula> (1,122)
C48H78O18

>  <MolWeight> (1,122)
943.12212

>  <Cat> (1,122)
E2456

>  <Name> (1,122)
Soyasaponin Bb

>  <Target> (1,122)
Aldose Reductase

>  <Form> (1,122)
free base

>  <CAS> (1,122)
51330-27-9

>  <URL> (1,122)
https://www.selleckchem.com/products/soyasaponin-bb.html

$$$$

csChFnd80/12052509052D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.7517    4.6341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1767    0.4340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3891    6.7341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1767    4.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642    3.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3891    3.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642    2.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1767    1.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3891    2.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1767    6.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,123)
1131

>  <Formula> (1,123)
C7H6O3

>  <MolWeight> (1,123)
138.12074

>  <Cat> (1,123)
E2903

>  <Name> (1,123)
2,4-dihydroxybenzaldehyde

>  <Target> (1,123)
Others

>  <Form> (1,123)
free base

>  <CAS> (1,123)
95-01-2

>  <URL> (1,123)
https://www.selleckchem.com/products/2,4-dihydroxybenzaldehyde.html

$$$$

csChFnd80/12052509052D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.2000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0001    2.4250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4001    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1001    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5002    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8001    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
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 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,124)
1132

>  <Formula> (1,124)
C16H22O4

>  <MolWeight> (1,124)
278.34348

>  <Cat> (1,124)
E2912

>  <Name> (1,124)
MEHP

>  <Synonyms> (1,124)
Phthalic acid mono-2-ethylexyl ester

>  <Target> (1,124)
P450 (e.g. CYP17)

>  <Form> (1,124)
free base

>  <CAS> (1,124)
4376-20-9

>  <URL> (1,124)
https://www.selleckchem.com/products/mehp.html

$$$$

csChFnd80/12052509052D

 13 12  0  0  0  0  0  0  0  0999 V2000
    5.6001    3.8248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3002    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    2.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002    5.0373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    3.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,125)
1133

>  <Formula> (1,125)
C8H12ClNO3

>  <MolWeight> (1,125)
205.63878

>  <Cat> (1,125)
E2944

>  <Name> (1,125)
Norepinephrine hydrochloride

>  <Synonyms> (1,125)
Levarterenol; L-Noradrenaline

>  <Target> (1,125)
Adrenergic Receptor

>  <Form> (1,125)
hydrochloride

>  <CAS> (1,125)
329-56-6

>  <URL> (1,125)
https://www.selleckchem.com/products/norepinephrine-hydrochloride.html

$$$$

csChFnd80/12052509052D

  9  8  0  0  1  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,126)
1134

>  <Formula> (1,126)
C4H6O5

>  <MolWeight> (1,126)
134.08744

>  <Cat> (1,126)
E2962

>  <Name> (1,126)
D-(+)-Malic acid

>  <Synonyms> (1,126)
D-Malic acid

>  <Target> (1,126)
Others

>  <Form> (1,126)
free base

>  <CAS> (1,126)
636-61-3

>  <URL> (1,126)
https://www.selleckchem.com/products/d-plus-malic-acid.html

$$$$

csChFnd80/12052509052D

 25 24  0  0  0  0  0  0  0  0999 V2000
    7.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    6.0622    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
   11.2000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.6000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    8.4871    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
   14.7000    8.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,127)
1135

>  <Formula> (1,127)
C21H40O4

>  <MolWeight> (1,127)
356.5399

>  <Cat> (1,127)
E4020

>  <Name> (1,127)
1-Oleoyl-rac-glycerol

>  <Synonyms> (1,127)
Monoolein

>  <Target> (1,127)
Others

>  <Form> (1,127)
free base

>  <CAS> (1,127)
111-03-5

>  <URL> (1,127)
https://www.selleckchem.com/products/1-oleoyl-rac-glycerol.html

$$$$

csChFnd80/12052509052D

 20 22  0  0  1  0  0  0  0  0999 V2000
    4.8738    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8608    2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1519    4.2660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4834    4.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9195    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9327    2.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.4407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    2.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    6.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.6530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2641    2.4642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3967    3.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6967    1.1326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5293    2.4642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0967    1.1326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 18  1  1  1  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
 19  3  1  6  0  0  0
  4  5  1  0  0  0  0
 20  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 16  7  1  6  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,128)
1136

>  <Formula> (1,128)
C11H15N5O3S

>  <MolWeight> (1,128)
297.3335

>  <Cat> (1,128)
E4032

>  <Name> (1,128)
5'-Deoxy-5'-(methylthio)adenosine

>  <Synonyms> (1,128)
Methylthioadenosine, MTA

>  <Target> (1,128)
Adenosine Receptor

>  <Form> (1,128)
free base

>  <CAS> (1,128)
2457-80-9

>  <URL> (1,128)
https://www.selleckchem.com/products/5-deoxy-5-methylthio-adenosine.html

$$$$

csChFnd80/12052509052D

 20 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   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    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9710   28.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2488   28.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1099   18.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   18.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 16  2  0  0  0  0
  1  2  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,129)
1137

>  <Formula> (1,129)
C6H13Li3O11

>  <MolWeight> (1,129)
281.98382

>  <Cat> (1,129)
S4519

>  <Name> (1,129)
Citric acid trilithium salt tetrahydrate

>  <Synonyms> (1,129)
Trilithium citrate tetrahydrate, Lithium citrate tribasic tetrahydrate

>  <Target> (1,129)
Others

>  <Form> (1,129)
free base

>  <CAS> (1,129)
6080-58-6

>  <URL> (1,129)
http://selleckchem.com/products/citric-acid-trilithium-salt-tetrahydrate.html

$$$$
S3948 Spermine.cdx
csChFnd80/12052509052D

 14 13  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4125    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
    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
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,130)
1138

>  <Formula> (1,130)
C10H26N4

>  <MolWeight> (1,130)
202.34024

>  <Cat> (1,130)
S3948

>  <Name> (1,130)
Spermine

>  <Synonyms> (1,130)
4,9-Diaza-1,12-dodecanediamine

>  <Target> (1,130)
Others

>  <Form> (1,130)
free base

>  <CAS> (1,130)
71-44-3

>  <URL> (1,130)
http://selleckchem.com/products/spermine.html

$$$$
Aloperine.cdx
csChFnd80/12052509052D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    1.5876    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 11 18  1  1  0  0  0
  9 19  1  1  0  0  0
  7 20  1  1  0  0  0
  5 21  1  6  0  0  0
M  END
>  <Mol_ID> (1,131)
1139

>  <Formula> (1,131)
C15H24N2

>  <MolWeight> (1,131)
232.36446

>  <Cat> (1,131)
S2420

>  <Name> (1,131)
Aloperine

>  <Synonyms> (1,131)
N/A

>  <Target> (1,131)
Antiviral,Bacterial

>  <Form> (1,131)
Free Base

>  <CAS> (1,131)
56293-29-9

>  <URL> (1,131)
http://selleckchem.com/products/aloperine.html

$$$$
L-Arginine hydrochloride.cdx
csChFnd80/12052509052D

 13 11  0  0  0  0  0  0  0  0999 V2000
    8.4871    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.7342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9264    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,132)
1140

>  <Formula> (1,132)
C6H15ClN4O2

>  <MolWeight> (1,132)
210.6619

>  <Cat> (1,132)
S3174

>  <Name> (1,132)
L-Arginine HCl (L-Arg)

>  <Synonyms> (1,132)
(S)-(+)-Arginine hydrochloride

>  <Target> (1,132)
NOS

>  <Form> (1,132)
HCl

>  <CAS> (1,132)
1119-34-2

>  <URL> (1,132)
http://selleckchem.com/products/l-Arginine-hydrochloride.html

$$$$
Thiamine hydrochloride.cdx
csChFnd80/12052509052D

 20 19  0  0  0  0  0  0  0  0999 V2000
    5.8805    2.3668    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111    2.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3648    4.0502    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6437    4.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5805    3.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9348    5.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9728    3.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7957    2.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1881    2.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.6703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249   10.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165    2.5253    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    3.1215    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 10 14  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,133)
1141

>  <Formula> (1,133)
C12H18Cl2N4OS

>  <MolWeight> (1,133)
337.26852

>  <Cat> (1,133)
S3211

>  <Name> (1,133)
Thiamine HCl (Vitamin B1)

>  <Synonyms> (1,133)
N/A

>  <Target> (1,133)
Vitamin

>  <Form> (1,133)
Hydrochloride

>  <CAS> (1,133)
67-03-8

>  <URL> (1,133)
http://selleckchem.com/products/thiamine-hcl-vitamin-b1.html

$$$$
Hypoxanthine.cdx
csChFnd80/12052509052D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 N   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
    0.8229    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,134)
1142

>  <Formula> (1,134)
C5H4N4O

>  <MolWeight> (1,134)
136.11146

>  <Cat> (1,134)
S2424

>  <Name> (1,134)
Hypoxanthine

>  <Synonyms> (1,134)
N/A

>  <Target> (1,134)
Others

>  <Form> (1,134)
Free Base

>  <CAS> (1,134)
68-94-0

>  <URL> (1,134)
http://selleckchem.com/products/hypoxanthine.html

$$$$
Vinpocetine.cdx
csChFnd80/12052509052D

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.2044    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169    6.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    3.5025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4807    4.2025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  5  4  2  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  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
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 10  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 11  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 25  1  6  0  0  0
 16 26  1  6  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,135)
1143

>  <Formula> (1,135)
C22H26N2O2

>  <MolWeight> (1,135)
350.45404

>  <Cat> (1,135)
S2110

>  <Name> (1,135)
Vinpocetine

>  <Synonyms> (1,135)
RGH-4405,Ethyl apovincaminate,AY 27255

>  <Target> (1,135)
Sodium Channel

>  <Form> (1,135)
free base

>  <CAS> (1,135)
42971-09-5

>  <URL> (1,135)
http://selleckchem.com/products/vinpocetine-cavinton.html

$$$$
Ellagic acid.cdx
csChFnd80/12052509052D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16  1  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
  3 19  2  0  0  0  0
  9 20  1  0  0  0  0
  8 21  1  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,136)
1144

>  <Formula> (1,136)
C14H6O8

>  <MolWeight> (1,136)
302.19264

>  <Cat> (1,136)
S1327

>  <Name> (1,136)
Ellagic acid

>  <Synonyms> (1,136)
Elagostasine, Gallogen

>  <Target> (1,136)
Topoisomerase

>  <Form> (1,136)
free base

>  <CAS> (1,136)
476-66-4

>  <URL> (1,136)
http://selleckchem.com/products/Ellagic-acid.html

$$$$
Taurine.cdx
csChFnd80/12052509052D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,137)
1145

>  <Formula> (1,137)
C2H7NO3S

>  <MolWeight> (1,137)
125.14688

>  <Cat> (1,137)
S2008

>  <Name> (1,137)
Taurine

>  <Synonyms> (1,137)
N/A

>  <Target> (1,137)
Others

>  <Form> (1,137)
free base

>  <CAS> (1,137)
107-35-7

>  <URL> (1,137)
http://selleckchem.com/products/Taurine.html

$$$$
Rheochrysidin.cdx
csChFnd80/12052509052D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6911    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  3 15  1  0  0  0  0
  1 16  1  0  0  0  0
 10 17  2  0  0  0  0
  7 18  2  0  0  0  0
 11 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,138)
1146

>  <Formula> (1,138)
C16H12O5

>  <MolWeight> (1,138)
284.26348

>  <Cat> (1,138)
S2395

>  <Name> (1,138)
Rheochrysidin

>  <Synonyms> (1,138)
Physcione

>  <Target> (1,138)
Anti-infection

>  <Form> (1,138)
Free Base

>  <CAS> (1,138)
521-61-9

>  <URL> (1,138)
http://selleckchem.com/products/Rheochrysidin-Physcione.html

$$$$
Diosmin.cdx
csChFnd80/12052509052D

 43 47  0  0  0  0  0  0  0  0999 V2000
    1.2082   11.8830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082   10.4830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    9.7830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.8830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207   12.5830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   12.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   13.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  2  8  1  6  0  0  0
  5  9  1  6  0  0  0
  6 10  1  1  0  0  0
  3 11  1  1  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 15 19  1  1  0  0  0
 17 20  1  1  0  0  0
 14 21  1  6  0  0  0
 16 22  1  6  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 26  1  0  0  0  0
 27 33  1  0  0  0  0
 32 34  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Mol_ID> (1,139)
1147

>  <Formula> (1,139)
C28H32O15

>  <MolWeight> (1,139)
608.54468

>  <Cat> (1,139)
S2292

>  <Name> (1,139)
Diosmin

>  <Synonyms> (1,139)
N/A

>  <Target> (1,139)
AhR

>  <Form> (1,139)
Free Base

>  <CAS> (1,139)
520-27-4

>  <URL> (1,139)
http://selleckchem.com/products/Diosmin.html

$$$$
S4605 Folic acid.cdx
csChFnd80/12052509052D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   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
    7.2746    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
    7.2746    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
    8.4871    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 24 22  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (1,140)
1148

>  <Formula> (1,140)
C19H19N7O6

>  <MolWeight> (1,140)
441.39746

>  <Cat> (1,140)
S4605

>  <Name> (1,140)
Folic acid

>  <Synonyms> (1,140)
Folacin, Vitamin B9, Vitamin M, Pteroylglutamic acid, Folate

>  <Target> (1,140)
Vitamin

>  <Form> (1,140)
free base

>  <CAS> (1,140)
59-30-3

>  <URL> (1,140)
http://selleckchem.com/products/folic-acid.html

$$$$
S4721 L-Glutamic acid monosodium salt.cdx
csChFnd80/12052509052D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   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
    8.4870    2.1000    0.0000 O   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
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,141)
1149

>  <Formula> (1,141)
C5H8NNaO4

>  <MolWeight> (1,141)
169.11109

>  <Cat> (1,141)
S4721

>  <Name> (1,141)
L-Glutamic acid monosodium salt

>  <Synonyms> (1,141)
Monosodium glutamate, MSG

>  <Target> (1,141)
GluR

>  <Form> (1,141)
sodium salt

>  <CAS> (1,141)
142-47-2

>  <URL> (1,141)
http://selleckchem.com/products/l-glutamic-acid-monosodium-salt.html

$$$$
S4700 4-Aminobutyric acid.cdx
csChFnd80/12052509052D

  7  6  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,142)
1150

>  <Formula> (1,142)
C4H9NO2

>  <MolWeight> (1,142)
103.11976

>  <Cat> (1,142)
S4700

>  <Name> (1,142)
4-Aminobutyric acid (GABA)

>  <Synonyms> (1,142)
4-Aminobutanoic acid, GABA, Gamma-aminobutyric acid, Piperidic acid

>  <Target> (1,142)
GABA Receptor

>  <Form> (1,142)
free base

>  <CAS> (1,142)
56-12-2

>  <URL> (1,142)
http://selleckchem.com/products/4-aminobutyric-acid.html

$$$$
S4703 Choline bitartrate.cdx
csChFnd80/12052509052D

 17 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.0278    0.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8153    1.5102    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.2402    1.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6029    2.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5153    2.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1153    0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4526    0.8102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,143)
1151

>  <Formula> (1,143)
C9H19NO7

>  <MolWeight> (1,143)
253.24966

>  <Cat> (1,143)
S4703

>  <Name> (1,143)
Choline bitartrate

>  <Synonyms> (1,143)
2-hydroxyethyl(trimethyl)azanium;2,3,4-trihydroxy-4-oxobutanoate

>  <Target> (1,143)
AChR

>  <Form> (1,143)
tartrate

>  <CAS> (1,143)
87-67-2

>  <URL> (1,143)
http://selleckchem.com/products/choline-bitartrate.html

$$$$
S4740 Ferulic acid (sodium).cdx
csChFnd80/12052509052D

 15 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9362    2.0433    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,144)
1152

>  <Formula> (1,144)
C10H9NaO4

>  <MolWeight> (1,144)
216.16583

>  <Cat> (1,144)
S4740

>  <Name> (1,144)
Sodium ferulate

>  <Synonyms> (1,144)
Ferulic acid sodium salt

>  <Target> (1,144)
5-HT Receptor

>  <Form> (1,144)
Sodium salt

>  <CAS> (1,144)
24276-84-4

>  <URL> (1,144)
http://selleckchem.com/products/ferulic-acid-sodium.html

$$$$
S4741 Danshensu.cdx
csChFnd80/12052509052D

 14 14  0  0  0  0  0  0  0  0999 V2000
    7.2214    2.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0254    2.1230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1962    0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4175    2.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071    2.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8293    2.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2214    4.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182    0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0254    0.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  9  1  2  0  0  0  0
  2  6  2  0  0  0  0
  4  2  1  0  0  0  0
 12  2  1  0  0  0  0
  8  3  1  0  0  0  0
  3 13  1  6  0  0  0
 14  4  1  0  0  0  0
 10  4  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 11  7  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,145)
1153

>  <Formula> (1,145)
C9H10O5

>  <MolWeight> (1,145)
198.1727

>  <Cat> (1,145)
S4741

>  <Name> (1,145)
Danshensu

>  <Synonyms> (1,145)
Salvianic acid A

>  <Target> (1,145)
P450 (e.g. CYP17)

>  <Form> (1,145)
free base

>  <CAS> (1,145)
76822-21-4

>  <URL> (1,145)
http://selleckchem.com/products/danshensu.html

$$$$
S3614 Lupeol.cdx
csChFnd80/12052509052D

 35 39  0  0  0  0  0  0  0  0999 V2000
    7.2715    4.0554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2715    5.4553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0668    3.3506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4763    3.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2571    2.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4763    6.1554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0668    6.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523    4.0410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0808    1.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7001    4.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7001    5.4696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7619    7.5363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8523    5.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285    3.3219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8810    1.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7334    6.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1571    7.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8334    8.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477    1.9125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4236    4.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4715    8.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2762    9.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048    3.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    1.8982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.1362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2856    6.8602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4904    4.7555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6179    4.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    4.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    0.5132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    2.6536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9140    4.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1380    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2 27  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  1  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 28  1  6  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 32  1  6  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 33  1  1  0  0  0
 12 17  1  0  0  0  0
 12 18  1  6  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 29  1  1  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 31  1  6  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,146)
1154

>  <Formula> (1,146)
C30H50O

>  <MolWeight> (1,146)
426.7174

>  <Cat> (1,146)
S3614

>  <Name> (1,146)
Lupeol

>  <Synonyms> (1,146)
(3¦Â,13¦Î)-Lup-20(29)-en-3-ol, Clerodol, Monogynol B, Fagarasterol, Farganasterol

>  <Target> (1,146)
Immunology & Inflammation related

>  <Form> (1,146)
free base

>  <CAS> (1,146)
545-47-1

>  <URL> (1,146)
http://selleckchem.com/products/lupeol.html

$$$$
S3793 Phytic acid.cdx
csChFnd80/12052509052D

 36 36  0  0  0  0  0  0  0  0999 V2000
    8.1578    6.0510    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579    4.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8578    7.2634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3703    5.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9454    6.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    4.8385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3813    3.6649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3726    6.0360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9949    3.6406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0813    2.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9919    6.0329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0726    7.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.8583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2949    2.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4886    2.4524    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919    7.2453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3718    8.4623    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.8583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9968    1.2124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.4886    1.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8886    2.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4886    3.8567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    7.2453    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6718    9.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5834    9.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1585    7.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    3.6466    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.7863    0.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6968    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112    1.9136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    7.2453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    8.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    5.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128    2.4341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  6  2  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  6  0  0  0
  8 11  1  0  0  0  0
  8 12  1  1  0  0  0
  9 13  1  0  0  0  0
  9 14  1  1  0  0  0
 10 15  1  0  0  0  0
 11 16  1  1  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  6  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  2  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  2  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  2  0  0  0  0
 27 34  1  0  0  0  0
 27 35  1  0  0  0  0
 27 36  2  0  0  0  0
M  END
>  <Mol_ID> (1,147)
1155

>  <Formula> (1,147)
C6H18O24P6

>  <MolWeight> (1,147)
660.035286

>  <Cat> (1,147)
S3793

>  <Name> (1,147)
Phytic acid

>  <Synonyms> (1,147)
Inositol polyphosphate, Inositol hexakisphosphate

>  <Target> (1,147)
Xanthine Oxidase

>  <Form> (1,147)
free base

>  <CAS> (1,147)
83-86-3

>  <URL> (1,147)
http://selleckchem.com/products/phytic-acid.html

$$$$
S3798 L-Citrulline.cdx
csChFnd80/12052509052D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,148)
1156

>  <Formula> (1,148)
C6H13N3O3

>  <MolWeight> (1,148)
175.18572

>  <Cat> (1,148)
S3798

>  <Name> (1,148)
L-Citrulline

>  <Synonyms> (1,148)
N/A

>  <Target> (1,148)
Others

>  <Form> (1,148)
free base

>  <CAS> (1,148)
372-75-8

>  <URL> (1,148)
http://selleckchem.com/products/l-citrulline.html

$$$$
S5124 DL-Citrulline.cdx
csChFnd80/12052509052D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,149)
1157

>  <Formula> (1,149)
C6H13N3O3

>  <MolWeight> (1,149)
175.18572

>  <Cat> (1,149)
S5124

>  <Name> (1,149)
DL-Citrulline

>  <Synonyms> (1,149)
Citrulline

>  <Target> (1,149)
Others

>  <Form> (1,149)
free base

>  <CAS> (1,149)
627-77-0

>  <URL> (1,149)
http://selleckchem.com/products/dl-citrulline.html

$$$$
S4821 Glycine.cdx
csChFnd80/12052509052D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4255    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    2.0984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,150)
1158

>  <Formula> (1,150)
C2H5NO2

>  <MolWeight> (1,150)
75.0666

>  <Cat> (1,150)
S4821

>  <Name> (1,150)
Glycine

>  <Synonyms> (1,150)
2-Aminoacetic acid, Aminoacetic acid, Glycocoll

>  <Target> (1,150)
Others

>  <Form> (1,150)
free base

>  <CAS> (1,150)
56-40-6

>  <URL> (1,150)
http://selleckchem.com/products/glycine.html

$$$$
S3989 L-Hisidine.cdx
csChFnd80/12052509052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    5.8529    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.2836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4282    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    2.2529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8529    3.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0654    1.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,151)
1159

>  <Formula> (1,151)
C6H9N3O2

>  <MolWeight> (1,151)
155.15456

>  <Cat> (1,151)
S3989

>  <Name> (1,151)
L-?Histidine

>  <Synonyms> (1,151)
Glyoxaline-5-alanine

>  <Target> (1,151)
Others

>  <Form> (1,151)
free base

>  <CAS> (1,151)
71-00-1

>  <URL> (1,151)
https://www.selleckchem.com/products/l-histidine.html

$$$$
S5249 Coptisine chloride.cdx
csChFnd80/12052509052D

 25 29  0  0  0  0  0  0  0  0999 V2000
    5.7918    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    2.1001    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7918    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4292    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    0.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4292    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7607    4.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7607    6.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5835    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5867    1.4888    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,152)
1160

>  <Formula> (1,152)
C19H14ClNO4

>  <MolWeight> (1,152)
355.77176

>  <Cat> (1,152)
S5249

>  <Name> (1,152)
Coptisine chloride

>  <Synonyms> (1,152)
Q-100696, NSC-119754

>  <Target> (1,152)
IDO/TDO

>  <Form> (1,152)
chloride

>  <CAS> (1,152)
6020-18-4

>  <URL> (1,152)
http://selleckchem.com/products/coptisine-chloride.html

$$$$
S5123 Dihydrocholesterol.cdx
csChFnd80/12052509052D

 33 36  0  0  0  0  0  0  0  0999 V2000
    7.2663    3.5100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0583    2.8129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2663    4.8923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5766    3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    3.5100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0583    1.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5766    5.3252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0583    5.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3759    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    2.8129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8442    4.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0394    6.6655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6302    1.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4222    3.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3975    6.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1077    7.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    2.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3112    5.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    1.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6755    6.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5771    5.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1023    3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9653    5.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0492    4.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    6.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    2.0765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.0765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9766    5.3252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 32  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 29  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 30  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 31  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  1  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  6  0  0  0
 14 19  1  0  0  0  0
 14 28  1  6  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  7 33  1  6  0  0  0
M  END
>  <Mol_ID> (1,153)
1161

>  <Formula> (1,153)
C27H48O

>  <MolWeight> (1,153)
388.66942

>  <Cat> (1,153)
S5123

>  <Name> (1,153)
Dihydrocholesterol

>  <Synonyms> (1,153)
Beta-Cholestanol, Zymostanol, 5alpha-Cholestanol

>  <Target> (1,153)
Others

>  <Form> (1,153)
free base

>  <CAS> (1,153)
80-97-7

>  <URL> (1,153)
http://selleckchem.com/products/dihydrocholesterol.html

$$$$
S5524 Spermine, Tetrahydrochloride.cdx
csChFnd80/12052509052D

 18 13  0  0  0  0  0  0  0  0999 V2000
    7.2854    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4816    0.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0829    0.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6904    0.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    0.7382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8994    0.0893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460    0.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1083    0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3237    0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5262    0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7543    0.1274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695   13.8728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   13.8728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9695   12.4728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5695   12.4728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,154)
1162

>  <Formula> (1,154)
C10H30Cl4N4

>  <MolWeight> (1,154)
348.184

>  <Cat> (1,154)
S5524

>  <Name> (1,154)
Spermine Tetrahydrochloride

>  <Synonyms> (1,154)
Gerontine tetrahydrochloride, Neuridine tetrahydrochloride, Musculamine tetrahydrochloride

>  <Target> (1,154)
Others

>  <Form> (1,154)
tetrahydrochloride

>  <CAS> (1,154)
306-67-2

>  <URL> (1,154)
http://selleckchem.com/products/spermine-tetrahydrochloride.html

$$$$
S5545 DL-Serine.cdx
csChFnd80/12052509052D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,155)
1163

>  <Formula> (1,155)
C3H7NO3

>  <MolWeight> (1,155)
105.09258

>  <Cat> (1,155)
S5545

>  <Name> (1,155)
DL-Serine

>  <Synonyms> (1,155)
N/A

>  <Target> (1,155)
PKM

>  <Form> (1,155)
salt

>  <CAS> (1,155)
302-84-1

>  <URL> (1,155)
http://selleckchem.com/products/dl-serine.html

$$$$
S5549 DL-Arginine.cdx
csChFnd80/12052509052D

 12 11  0  0  0  0  0  0  0  0999 V2000
    8.4873    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    1.4002    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0624    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    1.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,156)
1164

>  <Formula> (1,156)
C6H14N4O2

>  <MolWeight> (1,156)
174.20096

>  <Cat> (1,156)
S5549

>  <Name> (1,156)
DL-Arginine

>  <Synonyms> (1,156)
N/A

>  <Target> (1,156)
Others

>  <Form> (1,156)
free base

>  <CAS> (1,156)
7200-25-1

>  <URL> (1,156)
http://selleckchem.com/products/dl-arginine.html

$$$$
S5571 L-Asparagine.cdx
csChFnd80/12052509052D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,157)
1165

>  <Formula> (1,157)
C4H8N2O3

>  <MolWeight> (1,157)
132.11792

>  <Cat> (1,157)
S5571

>  <Name> (1,157)
L-Asparagine

>  <Synonyms> (1,157)
2-Aminosuccinamic acid, alpha-aminosuccinamic acid

>  <Target> (1,157)
Others

>  <Form> (1,157)
free base

>  <CAS> (1,157)
70-47-3

>  <URL> (1,157)
http://selleckchem.com/products/l-asparagine.html

$$$$
S5572 Azetidine-2-carboxylic acid.cdx
csChFnd80/12052509052D

  7  7  0  0  0  0  0  0  0  0999 V2000
    0.9900    2.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9900    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3799    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799    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
  1  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,158)
1166

>  <Formula> (1,158)
C4H7NO2

>  <MolWeight> (1,158)
101.10388

>  <Cat> (1,158)
S5572

>  <Name> (1,158)
Azetidine-2-carboxylic acid

>  <Synonyms> (1,158)
N/A

>  <Target> (1,158)
Others

>  <Form> (1,158)
free base

>  <CAS> (1,158)
2517-04-6

>  <URL> (1,158)
http://selleckchem.com/products/azetidine-2-carboxylic-acid.html

$$$$
S5584 Citronellol.cdx
csChFnd80/12052509052D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  3  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    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,159)
1167

>  <Formula> (1,159)
C10H20O

>  <MolWeight> (1,159)
156.2652

>  <Cat> (1,159)
S5584

>  <Name> (1,159)
Citronellol

>  <Synonyms> (1,159)
Dihydrogeraniol, (¡À)-¦Â-Citronellol

>  <Target> (1,159)
Apoptosis related,Caspase,RIP kinase,ROS,TNF-alpha

>  <Form> (1,159)
free base

>  <CAS> (1,159)
106-22-9

>  <URL> (1,159)
http://selleckchem.com/products/citronellol.html

$$$$
S5588 Creatine.cdx
csChFnd80/12052509052D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,160)
1168

>  <Formula> (1,160)
C4H9N3O2

>  <MolWeight> (1,160)
131.13316

>  <Cat> (1,160)
S5588

>  <Name> (1,160)
Creatine

>  <Synonyms> (1,160)
Methylguanidoacetic acid

>  <Target> (1,160)
IFN,JAK

>  <Form> (1,160)
free base

>  <CAS> (1,160)
57-00-1

>  <URL> (1,160)
http://selleckchem.com/products/creatine.html

$$$$
S5628 L-Valine.cdx
csChFnd80/12052509052D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,161)
1169

>  <Formula> (1,161)
C5H11NO2

>  <MolWeight> (1,161)
117.14634

>  <Cat> (1,161)
S5628

>  <Name> (1,161)
L-Valine

>  <Synonyms> (1,161)
N/A

>  <Target> (1,161)
Others

>  <Form> (1,161)
free base

>  <CAS> (1,161)
72-18-4

>  <URL> (1,161)
http://selleckchem.com/products/l-valine.html

$$$$
S5629 L-Proline.cdx
csChFnd80/12052509052D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.2155    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4280    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0703    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405    1.5302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6404    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4280    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022    3.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,162)
1170

>  <Formula> (1,162)
C5H9NO2

>  <MolWeight> (1,162)
115.13046

>  <Cat> (1,162)
S5629

>  <Name> (1,162)
L-Proline

>  <Synonyms> (1,162)
N/A

>  <Target> (1,162)
Others

>  <Form> (1,162)
free base

>  <CAS> (1,162)
147-85-3

>  <URL> (1,162)
http://selleckchem.com/products/l-proline.html

$$$$
S5630 L-lysine.cdx
csChFnd80/12052509052D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0654    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0632    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    1.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2725    3.5019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4881    1.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,163)
1171

>  <Formula> (1,163)
C6H14N2O2

>  <MolWeight> (1,163)
146.18756

>  <Cat> (1,163)
S5630

>  <Name> (1,163)
L-lysine

>  <Synonyms> (1,163)
N/A

>  <Target> (1,163)
Others

>  <Form> (1,163)
free base

>  <CAS> (1,163)
56-87-1

>  <URL> (1,163)
http://selleckchem.com/products/l-lysine.html

$$$$
S5631 L-Alanine.cdx
csChFnd80/12052509052D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.2138    1.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4275    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
M  END
>  <Mol_ID> (1,164)
1172

>  <Formula> (1,164)
C3H7NO2

>  <MolWeight> (1,164)
89.09318

>  <Cat> (1,164)
S5631

>  <Name> (1,164)
L-Alanine

>  <Synonyms> (1,164)
N/A

>  <Target> (1,164)
Others

>  <Form> (1,164)
free base

>  <CAS> (1,164)
56-41-7

>  <URL> (1,164)
http://selleckchem.com/products/l-alanine.html

$$$$
S5632 L-aspartic Acid.cdx
csChFnd80/12052509052D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6380    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4243    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,165)
1173

>  <Formula> (1,165)
C4H7NO4

>  <MolWeight> (1,165)
133.10268

>  <Cat> (1,165)
S5632

>  <Name> (1,165)
L-aspartic Acid

>  <Synonyms> (1,165)
N/A

>  <Target> (1,165)
Others

>  <Form> (1,165)
free base

>  <CAS> (1,165)
56-84-8

>  <URL> (1,165)
http://selleckchem.com/products/l-aspartic-acid.html

$$$$
S5633 L-methionine.cdx
csChFnd80/12052509052D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8508    1.3994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0636    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    1.3994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    3.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.0989    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,166)
1174

>  <Formula> (1,166)
C5H11NO2S

>  <MolWeight> (1,166)
149.21134

>  <Cat> (1,166)
S5633

>  <Name> (1,166)
L-methionine

>  <Synonyms> (1,166)
N/A

>  <Target> (1,166)
Others

>  <Form> (1,166)
free base

>  <CAS> (1,166)
63-68-3

>  <URL> (1,166)
http://selleckchem.com/products/l-methionine.html

$$$$
S5634 L-arginine.cdx
csChFnd80/12052509052D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.0633    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4896    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4896    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    3.4998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,167)
1175

>  <Formula> (1,167)
C6H14N4O2

>  <MolWeight> (1,167)
174.20096

>  <Cat> (1,167)
S5634

>  <Name> (1,167)
L-arginine

>  <Synonyms> (1,167)
N/A

>  <Target> (1,167)
Others

>  <Form> (1,167)
free base

>  <CAS> (1,167)
74-79-3

>  <URL> (1,167)
http://selleckchem.com/products/l-arginine.html

$$$$
S5635 L-cysteine.cdx
csChFnd80/12052509052D

  7  6  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,168)
1176

>  <Formula> (1,168)
C3H7NO2S

>  <MolWeight> (1,168)
121.15818

>  <Cat> (1,168)
S5635

>  <Name> (1,168)
L-cysteine

>  <Synonyms> (1,168)
N/A

>  <Target> (1,168)
Others

>  <Form> (1,168)
free base

>  <CAS> (1,168)
52-90-4

>  <URL> (1,168)
http://selleckchem.com/products/l-cysteine.html

$$$$
S9016 Dipsacoside B.cdx
csChFnd80/12052509052D

 78 86  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,169)
1177

>  <Formula> (1,169)
C53H86O22

>  <MolWeight> (1,169)
1075.23674

>  <Cat> (1,169)
S9016

>  <Name> (1,169)
Dipsacoside B

>  <Synonyms> (1,169)
FD73826

>  <Target> (1,169)
Anti-infection

>  <Form> (1,169)
free base

>  <CAS> (1,169)
33289-85-9

>  <URL> (1,169)
https://www.selleckchem.com/products/dipsacoside-b.html

$$$$
S9054 Pectolinarin.cdx
csChFnd80/12052509052D

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M  END
>  <Mol_ID> (1,170)
1178

>  <Formula> (1,170)
C29H34O15

>  <MolWeight> (1,170)
622.57126

>  <Cat> (1,170)
S9054

>  <Name> (1,170)
Pectolinarin

>  <Synonyms> (1,170)
7-[[6-O-(6-Deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-5-hydroxy-6-methoxy-1-(4-methoxyphenyl)-4H-1-benzopyran-4-one

>  <Target> (1,170)
Akt,Apoptosis related,Immunology & Inflammation related,Interleukins,PGES,PI3K

>  <Form> (1,170)
free base

>  <CAS> (1,170)
28978-02-1

>  <URL> (1,170)
https://www.selleckchem.com/products/pectolinarin.html

$$$$
S9067 Pseudoprotodioscin.cdx
csChFnd80/12052509052D

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M  END
>  <Mol_ID> (1,171)
1179

>  <Formula> (1,171)
C51H82O21

>  <MolWeight> (1,171)
1031.18418

>  <Cat> (1,171)
S9067

>  <Name> (1,171)
Pseudoprotodioscin

>  <Synonyms> (1,171)
OP31761

>  <Target> (1,171)
Immunology & Inflammation related,MicroRNA,SREBP

>  <Form> (1,171)
free base

>  <CAS> (1,171)
102115-79-7

>  <URL> (1,171)
https://www.selleckchem.com/products/pseudoprotodioscin.html

$$$$
S9079 Ginsenoside Rb2.cdx
csChFnd80/12052509052D

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>  <Mol_ID> (1,172)
1180

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>  <MolWeight> (1,172)
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>  <Name> (1,172)
Ginsenoside Rb2

>  <Synonyms> (1,172)
Ginsenoside C

>  <Target> (1,172)
Others

>  <Form> (1,172)
free base

>  <CAS> (1,172)
11021-13-9

>  <URL> (1,172)
https://www.selleckchem.com/products/ginsenoside-rb2.html

$$$$
S9209 Tritetradecanoin.cdx
csChFnd80/12052509052D

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M  END
>  <Mol_ID> (1,173)
1181

>  <Formula> (1,173)
C45H86O6

>  <MolWeight> (1,173)
723.16074

>  <Cat> (1,173)
S9209

>  <Name> (1,173)
Tritetradecanoin

>  <Target> (1,173)
Others

>  <Form> (1,173)
free base

>  <CAS> (1,173)
555-45-3

>  <URL> (1,173)
https://www.selleckchem.com/products/tritetradecanoin.html

$$$$
S9246 Tiliroside.cdx
csChFnd80/12052509052D

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>  <Mol_ID> (1,174)
1182

>  <Formula> (1,174)
C30H26O13

>  <MolWeight> (1,174)
594.51964

>  <Cat> (1,174)
S9246

>  <Name> (1,174)
Tiliroside

>  <Target> (1,174)
Immunology & Inflammation related

>  <Form> (1,174)
free base

>  <CAS> (1,174)
20316-62-5

>  <URL> (1,174)
https://www.selleckchem.com/products/tiliroside.html

$$$$
S9344 DL-Methionine.cdx
csChFnd80/12052509052D

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>  <Mol_ID> (1,175)
1183

>  <Formula> (1,175)
C5H11NO2S

>  <MolWeight> (1,175)
149.21134

>  <Cat> (1,175)
S9344

>  <Name> (1,175)
DL-Methionine

>  <Target> (1,175)
Antiviral

>  <Form> (1,175)
free base

>  <CAS> (1,175)
59-51-8

>  <URL> (1,175)
https://www.selleckchem.com/products/dl-methionine.html

$$$$
S9353 L-serine.cdx
csChFnd80/12052509052D

  7  6  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,176)
1184

>  <Formula> (1,176)
C3H7NO3

>  <MolWeight> (1,176)
105.09258

>  <Cat> (1,176)
S9353

>  <Name> (1,176)
L-serine

>  <Target> (1,176)
Others

>  <Form> (1,176)
free base

>  <CAS> (1,176)
56-45-1

>  <URL> (1,176)
https://www.selleckchem.com/products/l-serine.html

$$$$

csChFnd80/12052509052D

  8  7  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,177)
1185

>  <Formula> (1,177)
C4H9NO3

>  <MolWeight> (1,177)
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>  <Cat> (1,177)
S4951

>  <Name> (1,177)
L-Threonine

>  <Synonyms> (1,177)
N/A

>  <Target> (1,177)
Others

>  <Form> (1,177)
Free Base

>  <CAS> (1,177)
72-19-5

>  <URL> (1,177)
http://www.selleckchem.com/products/l-threonine.html

$$$$

csChFnd80/12052509052D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.6550    1.7678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2463    3.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5831    0.9137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9952    1.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327    3.0273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4208    1.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9851    2.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  6  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,178)
1186

>  <Formula> (1,178)
C5H9NO3

>  <MolWeight> (1,178)
131.12986

>  <Cat> (1,178)
S5820

>  <Name> (1,178)
L-Hydroxyproline

>  <Synonyms> (1,178)
trans-4-Hydroxy-L-proline

>  <Target> (1,178)
Others

>  <Form> (1,178)
Free Base

>  <CAS> (1,178)
51-35-4

>  <URL> (1,178)
http://www.selleckchem.com/products/l-hydroxyproline.html

$$$$

csChFnd80/12052509052D

 35 39  0  0  0  0  0  0  0  0999 V2000
    7.3073    4.1169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3073    5.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0979    3.4239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5120    3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3073    2.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5120    6.2100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0979    6.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8980    4.1356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0792    1.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6980    4.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7167    5.4983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5305    7.6380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8980    5.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6746    3.4426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8793    1.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9398    6.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    4.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7352    8.3310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3258    8.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    2.0285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4699    4.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6746    4.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9585    7.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7352    9.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513    1.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2605    3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418    2.0471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793    2.7122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.6051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5045    4.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879    4.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0692    4.9681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490    0.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 32  1  1  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 31  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 29  1  6  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  0  0  0  0
 12 19  1  1  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  1  0  0  0
 15 20  1  0  0  0  0
 16 23  1  0  0  0  0
 17 33  1  0  0  0  0
 18 24  1  6  0  0  0
 18 23  1  0  0  0  0
 20 25  1  0  0  0  0
 20 30  1  6  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 25 34  1  0  0  0  0
 25 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,179)
1187

>  <Formula> (1,179)
C30H50O2

>  <MolWeight> (1,179)
442.7168

>  <Cat> (1,179)
S9551

>  <Name> (1,179)
Uvaol

>  <Synonyms> (1,179)
N/A

>  <Target> (1,179)
Immunology & Inflammation related

>  <Form> (1,179)
Free Base

>  <CAS> (1,179)
545-46-0

>  <URL> (1,179)
https://www.selleckchem.com/products/uvaol.html

$$$$

csChFnd80/12052509052D

 10  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065    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
  3  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,180)
1188

>  <Formula> (1,180)
C4H11N3O3

>  <MolWeight> (1,180)
149.14844

>  <Cat> (1,180)
S6023

>  <Name> (1,180)
Creatine monohydrate

>  <Synonyms> (1,180)
Methylguanidoacetic acid monohydrate

>  <Target> (1,180)
Others

>  <Form> (1,180)
monohydrate

>  <CAS> (1,180)
6020-87-7

>  <URL> (1,180)
http://www.selleck.cn/products/creatine-monohydrate.html

$$$$

csChFnd80/12052509052D

 13 12  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  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
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 N   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
   10.9119    2.1000    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
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,181)
1189

>  <Formula> (1,181)
C7H15N3O3

>  <MolWeight> (1,181)
189.2123

>  <Cat> (1,181)
S6128

>  <Name> (1,181)
L-Homocitrulline

>  <Synonyms> (1,181)
N(6)-carbamoyl-L-lysine

>  <Target> (1,181)
Others

>  <Form> (1,181)
free base

>  <CAS> (1,181)
1190-49-4

>  <URL> (1,181)
http://www.selleck.cn/products/l-homocitrulline.html

$$$$

csChFnd80/12052509052D

 10  9  0  0  0  0  0  0  0  0999 V2000
    4.8505    1.4009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6363    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    1.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756    1.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    3.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    3.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,182)
1190

>  <Formula> (1,182)
C5H9NO4

>  <MolWeight> (1,182)
147.12926

>  <Cat> (1,182)
S6266

>  <Name> (1,182)
(S)-Glutamic acid

>  <Synonyms> (1,182)
L-Glutamic acid

>  <Target> (1,182)
GluR

>  <Form> (1,182)
free base

>  <CAS> (1,182)
56-86-0

>  <URL> (1,182)
http://www.selleck.cn/products/s-glutamic-acid.html

$$$$

csChFnd80/12052509052D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4221    2.1048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4362    3.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293    4.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114    3.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    1.4192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    1.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8428    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,183)
1191

>  <Formula> (1,183)
C6H11NO2

>  <MolWeight> (1,183)
129.15704

>  <Cat> (1,183)
S6302

>  <Name> (1,183)
L(-)-Pipecolinic acid

>  <Synonyms> (1,183)
L-Homoproline

>  <Target> (1,183)
Others

>  <Form> (1,183)
free base

>  <CAS> (1,183)
3105-95-1

>  <URL> (1,183)
http://www.selleck.cn/products/l-pipecolinic-acid.html

$$$$

csChFnd80/12052509052D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4233    2.1001    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4233    3.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.4016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    2.1001    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
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,184)
1192

>  <Formula> (1,184)
C6H11NO2

>  <MolWeight> (1,184)
129.15704

>  <Cat> (1,184)
S6322

>  <Name> (1,184)
Pipecolic acid

>  <Synonyms> (1,184)
piperidine-2-carboxylic acid

>  <Target> (1,184)
Immunology & Inflammation related

>  <Form> (1,184)
free base

>  <CAS> (1,184)
535-75-1

>  <URL> (1,184)
http://www.selleck.cn/products/pipecolic-acid.html

$$$$

csChFnd80/12052509052D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,185)
1193

>  <Formula> (1,185)
C5H11NO2

>  <MolWeight> (1,185)
117.14634

>  <Cat> (1,185)
S6334

>  <Name> (1,185)
DL-Norvaline

>  <Synonyms> (1,185)
2-Aminopentanoic acid, H-DL-Nva-OH, 2-Aminovaleric acid, ¦Á-Aminopentanoic acid

>  <Target> (1,185)
Arginase

>  <Form> (1,185)
free base

>  <CAS> (1,185)
760-78-1

>  <URL> (1,185)
http://www.selleck.cn/products/dl-norvaline.html

$$$$

csChFnd80/12052509052D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4049    0.0000 C   0  0  2  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    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  1  6  1  1  0  0  0
M  END
>  <Mol_ID> (1,186)
1194

>  <Formula> (1,186)
C3H7NO2

>  <MolWeight> (1,186)
89.09318

>  <Cat> (1,186)
S3203

>  <Name> (1,186)
D-Alanine

>  <Synonyms> (1,186)
Ala, (R)-Alanine, Ba 2776, D-¦Á-Alanine, NSC 158286

>  <Target> (1,186)
NMDAR

>  <Form> (1,186)
free base

>  <CAS> (1,186)
338-69-2

>  <URL> (1,186)
http://www.selleckchem.com/products/d-alanine.html

$$$$

csChFnd80/12052509052D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,187)
1195

>  <Formula> (1,187)
C4H9NO2S

>  <MolWeight> (1,187)
135.18476

>  <Cat> (1,187)
S2994

>  <Name> (1,187)
DL-Homocysteine

>  <Synonyms> (1,187)
N/A

>  <Target> (1,187)
Transferase

>  <Form> (1,187)
Free Base

>  <CAS> (1,187)
454-29-5

>  <URL> (1,187)
https://www.selleckchem.com/products/dl-homocysteine.html

$$$$

csChFnd80/12052509052D

  8  7  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,188)
1196

>  <Formula> (1,188)
C4H9NO3

>  <MolWeight> (1,188)
119.11916

>  <Cat> (1,188)
S3118

>  <Name> (1,188)
L-Homoserine

>  <Synonyms> (1,188)
L-Hse

>  <Target> (1,188)
Others

>  <Form> (1,188)
Free Base

>  <CAS> (1,188)
672-15-1

>  <URL> (1,188)
https://www.selleckchem.com/products/l-homoserine.html

$$$$

csChFnd80/12052509052D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2788    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  1  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,189)
1197

>  <Formula> (1,189)
C8H16N2O3

>  <MolWeight> (1,189)
188.22424

>  <Cat> (1,189)
S3345

>  <Name> (1,189)
N¦Á-Acetyl-L-lysine

>  <Synonyms> (1,189)
Ac-Lys-OH, N(alpha)-Acetyllysine

>  <Target> (1,189)
Others

>  <Form> (1,189)
Free Base

>  <CAS> (1,189)
1946-82-3

>  <URL> (1,189)
https://www.selleckchem.com/products/na-acetyl-l-lysine.html

$$$$

csChFnd80/12052509052D

 18 12  0  0  0  0  0  0  0  0999 V2000
    8.2011    1.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9861    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4088    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2011    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2011    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7670    1.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6277    1.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9861    3.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4088    3.5051    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7670    2.8034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5557    0.7019    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.6277    2.8034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8392    0.7019    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4000    8.4893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5087    3.5854    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.4588    0.7504    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.1338    0.7504    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,190)
1198

>  <Formula> (1,190)
C6H9Na3O9

>  <MolWeight> (1,190)
294.09957

>  <Cat> (1,190)
S6446

>  <Name> (1,190)
Sodium citrate dihydrate

>  <Synonyms> (1,190)
Trisodium citrate dihydrate, Citric acid trisodium salt dihydrate

>  <Target> (1,190)
Others

>  <Form> (1,190)
Dihydrate

>  <CAS> (1,190)
6132-04-3

>  <URL> (1,190)
http://www.selleckchem.com/products/sodium-citrate-dihydrate.html

$$$$

csChFnd80/12052509052D

  9  8  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  7  3  1  1  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,191)
1199

>  <Formula> (1,191)
C5H12N2O2

>  <MolWeight> (1,191)
132.16098

>  <Cat> (1,191)
S4857

>  <Name> (1,191)
L-Ornithine

>  <Synonyms> (1,191)
(S)-2,5-Diaminopentanoic acid

>  <Target> (1,191)
Others

>  <Form> (1,191)
Free Base

>  <CAS> (1,191)
70-26-8

>  <URL> (1,191)
http://www.selleckchem.com/products/l-ornithine.html

$$$$

csChFnd80/12052509052D

 17 15  0  0  0  0  0  0  0  0999 V2000
    3.0312   11.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6312   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4312   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0312    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0312   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6374    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  1  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,192)
1200

>  <Formula> (1,192)
C5H14N4O7S

>  <MolWeight> (1,192)
274.25226

>  <Cat> (1,192)
E4037

>  <Name> (1,192)
L-Canavanine sulfate

>  <Target> (1,192)
NOS

>  <Form> (1,192)
sulfate

>  <CAS> (1,192)
2219-31-0

>  <URL> (1,192)
https://www.selleckchem.com/products/l-canavanine-sulfate.html

$$$$

csChFnd80/12052509052D

 38 36  0  0  0  0  0  0  0  0999 V2000
    7.2747    8.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    8.2125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7872    7.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1872    9.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.0125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   11.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    9.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622   12.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.1125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.7125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6748    4.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8747    4.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   10.3125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   11.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248   10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248   10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.0125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374    5.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.1125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.8125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    8.0248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.2125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    8.9125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    6.8125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6374    8.2125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8498    6.1125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6374    6.8125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 31  1  1  6  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  6  7  1  0  0  0  0
 32  6  1  6  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 33 11  1  1  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 17  1  0  0  0  0
 34 16  1  6  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 22  1  0  0  0  0
 35 21  1  6  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 36 26  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,193)
1201

>  <Formula> (1,193)
C6H20NaO25P6

>  <MolWeight> (1,193)
701.040336

>  <Cat> (1,193)
E4111

>  <Name> (1,193)
Phytic acid (dodecasodium salt hydrate)

>  <Synonyms> (1,193)
Inositol hexaphosphate dodecasodium hydrate

>  <Target> (1,193)
Xanthine Oxidase

>  <Form> (1,193)
dodecasodium salt

>  <CAS> (1,193)
123408-98-0

>  <URL> (1,193)
https://www.selleckchem.com/products/phytic-acid-dodecasodium-salt-hydrate.html

$$$$

csChFnd80/12052509052D

 17 16  0  0  0  0  0  0  0  0999 V2000
    9.6996    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9743    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1868    0.0000    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
   19.3991    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,194)
1202

>  <Formula> (1,194)
C16H32O

>  <MolWeight> (1,194)
240.42468

>  <Cat> (1,194)
E4139

>  <Name> (1,194)
Hexadecanal

>  <Synonyms> (1,194)
Hexadecanal

>  <Target> (1,194)
Endogenous Metabolite

>  <Form> (1,194)
free base

>  <CAS> (1,194)
629-80-1

>  <URL> (1,194)
https://www.selleckchem.com/products/hexadecanal.html

$$$$

csChFnd80/12052509052D

 15 12  0  0  0  0  0  0  0  0999 V2000
    2.4250    6.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250    5.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1250    7.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.7372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.8372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311    1.4000    0.0000 K   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,195)
1203

>  <Formula> (1,195)
C6H10KO8

>  <MolWeight> (1,195)
249.2371

>  <Cat> (1,195)
E4157

>  <Name> (1,195)
Hydroxycitric acid (tripotassium hydrate)

>  <Synonyms> (1,195)
Potassium citrate monohydrate

>  <Target> (1,195)
ATP citrate lyase;HIF

>  <Form> (1,195)
tripotassium hydrate

>  <CAS> (1,195)
6100-05-6

>  <URL> (1,195)
https://www.selleckchem.com/products/hydroxycitric-acid-tripotassium-hydrate.html

$$$$

csChFnd80/12052509052D

 10  9  0  0  1  0  0  0  0  0999 V2000
    2.4249    4.2000    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
    1.2125    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8999    0.0000 N   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
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,196)
1204

>  <Formula> (1,196)
C5H11NO3S

>  <MolWeight> (1,196)
165.21074

>  <Cat> (1,196)
E4165

>  <Name> (1,196)
L-Methionine sulfoxide

>  <Synonyms> (1,196)
L-Methionine sulfoxide

>  <Target> (1,196)
Endogenous Metabolite

>  <Form> (1,196)
free base

>  <CAS> (1,196)
3226-65-1

>  <URL> (1,196)
https://www.selleckchem.com/products/l-methionine-sulfoxide.html

$$$$

csChFnd80/12052509052D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8999    0.0000 N   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
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,197)
1205

>  <Formula> (1,197)
C5H11NO3S

>  <MolWeight> (1,197)
165.21074

>  <Cat> (1,197)
E4166

>  <Name> (1,197)
Methionine sulfoxide

>  <Synonyms> (1,197)
Methionine sulfoxide

>  <Target> (1,197)
Endogenous Metabolite

>  <Form> (1,197)
free base

>  <CAS> (1,197)
62697-73-8

>  <URL> (1,197)
https://www.selleckchem.com/products/methionine-sulfoxide.html

$$$$

csChFnd80/12052509052D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,198)
1206

>  <Formula> (1,198)
C4H8N2O3

>  <MolWeight> (1,198)
132.11792

>  <Cat> (1,198)
E4221

>  <Name> (1,198)
DL-Asparagine

>  <Target> (1,198)
Others

>  <Form> (1,198)
free base

>  <CAS> (1,198)
3130-87-8

>  <URL> (1,198)
https://www.selleckchem.com/products/dl-asparagine.html

$$$$

csChFnd80/12052509052D

  7  6  0  0  1  0  0  0  0  0999 V2000
    2.4248    2.1001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,199)
1207

>  <Formula> (1,199)
C3H7NO2S

>  <MolWeight> (1,199)
121.15818

>  <Cat> (1,199)
E4227

>  <Name> (1,199)
D-Cysteine

>  <Synonyms> (1,199)
D-Cysteine

>  <Target> (1,199)
Antibacterial; Endogenous Metabolite

>  <Form> (1,199)
free base

>  <CAS> (1,199)
921-01-7

>  <URL> (1,199)
https://www.selleckchem.com/products/d-cysteine.html

$$$$

csChFnd80/12052509052D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8999    0.0000 N   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
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,200)
1208

>  <Formula> (1,200)
C5H9NO4

>  <MolWeight> (1,200)
147.12926

>  <Cat> (1,200)
E4243

>  <Name> (1,200)
DL-Glutamic acid

>  <Target> (1,200)
Others

>  <Form> (1,200)
free base

>  <CAS> (1,200)
617-65-2

>  <URL> (1,200)
https://www.selleckchem.com/products/dl-glutamic-acid.html

$$$$

csChFnd80/12052509052D

  7  7  0  0  1  0  0  0  0  0999 V2000
    1.2124    2.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7873    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    1.7147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  4  1  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,201)
1209

>  <Formula> (1,201)
C4H7NO2

>  <MolWeight> (1,201)
101.10388

>  <Cat> (1,201)
E4245

>  <Name> (1,201)
L-Azetidine-2-carboxylic acid

>  <Synonyms> (1,201)
L-2-Azetidinecarboxylic acid

>  <Target> (1,201)
Endogenous Metabolite

>  <Form> (1,201)
free base

>  <CAS> (1,201)
2133-34-8

>  <URL> (1,201)
https://www.selleckchem.com/products/l-azetidine-2-carboxylic-acid.html

$$$$

csChFnd80/12052509052D

 21 20  0  0  0  0  0  0  0  0999 V2000
   12.1246    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9743    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8241    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2491    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,202)
1210

>  <Formula> (1,202)
C21H44

>  <MolWeight> (1,202)
296.57406

>  <Cat> (1,202)
E4256

>  <Name> (1,202)
Heneicosane

>  <Synonyms> (1,202)
Heneicosane

>  <Target> (1,202)
Antifungal

>  <Form> (1,202)
free base

>  <CAS> (1,202)
629-94-7

>  <URL> (1,202)
https://www.selleckchem.com/products/heneicosane.html

$$$$

csChFnd80/12052509052D

  9  8  0  0  1  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,203)
1211

>  <Formula> (1,203)
C6H13NO2

>  <MolWeight> (1,203)
131.17292

>  <Cat> (1,203)
E4264

>  <Name> (1,203)
D-Leucine

>  <Synonyms> (1,203)
D-Leucine

>  <Target> (1,203)
Endogenous Metabolite

>  <Form> (1,203)
free base

>  <CAS> (1,203)
328-38-1

>  <URL> (1,203)
https://www.selleckchem.com/products/d-leucine.html

$$$$

csChFnd80/12052509052D

 19 18  0  0  0  0  0  0  0  0999 V2000
   10.9120    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3991    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6116    0.0000    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
   21.8240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,204)
1212

>  <Formula> (1,204)
C18H38O

>  <MolWeight> (1,204)
270.49372

>  <Cat> (1,204)
E4276

>  <Name> (1,204)
1-Hydroxyoctadecane

>  <Synonyms> (1,204)
1-Octadecanol

>  <Target> (1,204)
Others

>  <Form> (1,204)
free base

>  <CAS> (1,204)
112-92-5

>  <URL> (1,204)
https://www.selleckchem.com/products/1-hydroxyoctadecane.html

$$$$

csChFnd80/12052509052D

 18 17  0  0  0  0  0  0  0  0999 V2000
   10.9120    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3991    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
   20.6116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,205)
1213

>  <Formula> (1,205)
C18H38

>  <MolWeight> (1,205)
254.49432

>  <Cat> (1,205)
E4333

>  <Name> (1,205)
Octadecane

>  <Synonyms> (1,205)
Octadecane

>  <Target> (1,205)
Others

>  <Form> (1,205)
free base

>  <CAS> (1,205)
593-45-3

>  <URL> (1,205)
https://www.selleckchem.com/products/octadecane.html

$$$$

csChFnd80/12052509052D

 25 24  0  0  0  0  0  0  0  0999 V2000
    8.4869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5489    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7613    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9738    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1862    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3985    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6109    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8234    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0358    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2482    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4605    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6730    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8854    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,206)
1214

>  <Formula> (1,206)
C23H46O2

>  <MolWeight> (1,206)
354.61014

>  <Cat> (1,206)
E4334

>  <Name> (1,206)
Methyl behenate

>  <Synonyms> (1,206)
Methyl behenate

>  <Target> (1,206)
Others

>  <Form> (1,206)
free base

>  <CAS> (1,206)
929-77-1

>  <URL> (1,206)
https://www.selleckchem.com/products/methyl-behenate.html

$$$$

csChFnd80/12052509052D

 10  9  0  0  1  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8999    0.0000 N   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
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,207)
1215

>  <Formula> (1,207)
C5H9NO4

>  <MolWeight> (1,207)
147.12926

>  <Cat> (1,207)
E4350

>  <Name> (1,207)
D-Glutamic acid

>  <Synonyms> (1,207)
D-Glutamic acid

>  <Target> (1,207)
Endogenous Metabolite

>  <Form> (1,207)
free base

>  <CAS> (1,207)
6893-26-1

>  <URL> (1,207)
https://www.selleckchem.com/products/d-glutamic-acid.html

$$$$

csChFnd80/12052509052D

 22 21  0  0  0  0  0  0  0  0999 V2000
   12.1246    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9743    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3991    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8241    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0366    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2490    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4615    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,208)
1216

>  <Formula> (1,208)
C22H46

>  <MolWeight> (1,208)
310.60064

>  <Cat> (1,208)
E4441

>  <Name> (1,208)
Docosane

>  <Target> (1,208)
Others

>  <Form> (1,208)
free base

>  <CAS> (1,208)
629-97-0

>  <URL> (1,208)
https://www.selleckchem.com/products/docosane.html

$$$$

csChFnd80/12052509052D

 18 20  0  0  0  0  0  0  0  0999 V2000
    5.6000    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    4.8497    0.0000 O   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
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.6374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    6.0623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 14  2  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,209)
1217

>  <Formula> (1,209)
C12H10N4O2

>  <MolWeight> (1,209)
242.2334

>  <Cat> (1,209)
E4519

>  <Name> (1,209)
Lumichrome

>  <Synonyms> (1,209)
Lumichrome

>  <Target> (1,209)
Others

>  <Form> (1,209)
free base

>  <CAS> (1,209)
1086-80-2

>  <URL> (1,209)
https://www.selleckchem.com/products/lumichrome.html

$$$$

csChFnd80/12052509052D

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    9.7203    5.7207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4950    3.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0354    3.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7203    3.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0354    6.1887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4950    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7203    7.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3042    4.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4950    2.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8819    5.0320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4002    7.5243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3042    5.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0787    3.6278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3042    1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0787    2.2030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8534    4.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0787    5.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7063    6.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9114    9.7754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0527    8.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8534    1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    3.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0556    7.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    2.2030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3646    0.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3215    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0125    6.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4342    8.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3957    1.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3479    6.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6200    4.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254    2.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254    3.5385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6 12  1  1  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  6  0  0  0
 12 17  1  6  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  1  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  2  0  0  0  0
 19 15  1  1  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 28  1  0  0  0  0
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 27 32  2  0  0  0  0
 28 33  1  1  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
M  END
>  <Mol_ID> (1,210)
1218

>  <Formula> (1,210)
C33H52O5

>  <MolWeight> (1,210)
528.76298

>  <Cat> (1,210)
E0214

>  <Name> (1,210)
Pachymic acid

>  <Synonyms> (1,210)
3-O-Acetyltumulosic acid

>  <Target> (1,210)
P450 (e.g. CYP17)

>  <Form> (1,210)
free base

>  <CAS> (1,210)
29070-92-6

>  <URL> (1,210)
https://www.selleckchem.com/products/pachymic-acid.html

$$$$
